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“LUC Department of Chemical Engineering CENGGO099 MSc Research Project Descriptions 2017-18 CENGG099 MSc Research Project Descriptions 2017-2018 Contents Professor Panagiota Ang 5 1. Coalescence of Single Drop with a Liquidlliquid Interface. 5 2. Static mixer for in-line mixing of non-Newtonian fluids 5 3. Liquid-liquid dispersions in impinging¥ets cell 5 Professor David Bogle 6 4, Modelling Stem Cell Evolution 6 5. Operating Simulation of Electrodialysis Processes 6 Professor Dan Brett 8 6. Application of electrochemical noise measurements to the understanding of lithium. ion battery operation 8 7. Developing a model of lithium-ion battery operation using Comso! Multiphysics 8 8. Application of a acoustic emission spectroscopy to lithium ion batteries... 8 Professor Marc-Olivier Coppens 9 9. Nacre-inspired polymer based cryogels incorporated with magnetic and anatase nanoparticles for biomedical applications 9 10, Size- and shape-controlled synthesis of metal nanoparticles and their catalytic activity towards oxygen reduction. 11. Dynamic bubble flows in pulsed fluidized beds — transitioning from 2D to 3D 10 12. Bio-inspired membranes for water purification and bio-separations u Dr Jan Verstraete (IFP Energies Nouvelles, Lyon) and Professor Marc-Olivier Coppens R 13, Numerical reconstruction of porous networks for heterogeneous catalysts 2 14, Development of a multi-shape particle description strategy based on iso- concentration contours. a3 Dr Vivek Dua uw 15. Parameter estimation and model-based design of xperiments for biological systems 1“ 16, Multi-objective optimisation under uncertainty. 17. Modelling of arsenic removal from water. 18. Modelling of haemodialysis 8 19, Model-based parameter estimation for fault detection using multiparametric programming Professor Eric 9 Fraga wv 20. Control and operation of an integrated energy system for dwellings Ww 21, HENS design under uncertainty 22. Life cycle analysis for production of transparent conducting oxides. Dr Federico Galvanin 19 23. Model-based design of experiments for the identification of kinetic models in manufacturing processes (with Syngenta) 19 CENGG099 MSc Research Project Descriptions 2017-2018 24. Model-based design of experiments for the i ntification of kinetic models of foliar uptake (with Syngenta’). 20 25. Optimal design of clinical tests for the characterisation of type 1 von disease a Professor Asterios Gavriilidis 23 26. Investigation of liquid-solid mass transfer in micropacked bed reactors 27. Hydrodynamics of gas-liquid two-phase flow in micropacked beds 28. Continuous synthesis 28. Quantification of colloidal stability of magnetic nanoparticles 25 iron oxide nanoparticles via co-precipitation using triethanolamine. 4 30. Fast Mixing in Simple T-mixers... Dr Stefan Guldin 7 films. 2 31, Emulsion templating of porous organic nano-architectures 32, Nanoparticle based molecular recognition in aqueous solutions. 33. Quantification of analytes by optical imaging ... Professor Haroun Mahgerefteh 29 34. Emergency shut-down of pipelines transporting dense-phase and supercritical ethylen 35. Modelling consequences of accidental releases from an on-shore shale gas production wel 36. Emergency venting for Lithium ion batteries. 30 Dr George Manos 31 37. Plastic waste catalytic pyrolysis and co-pyrolysis.. 38. Chemical reaction kinetic parameter estimation u 1g DynoChem software. 31 39. Study of coking from solid sources and coke removal using a GaPO, Crystal Microbalance (GCM). iano Materazzi (for Professor Paola Lettieri) 40. Segregation of lumps in a thermal denitration reactor (TDN) for spent nuclear fuel regeneration: an industrial case study 41, Waste-to-Fuels: analysis of syngas utilization for liquid fuel production 42, Waste-to-Energy: Assessment of fluidization conditions for optimum waste conversion 34 Dr Luca Mazzei 35 43, Numerical estimation of dispersion coefficients in bubbling fluidized beds 35 44. CFD modelling of segregating bubbling fluidized beds of bidisperse powders... 45. CFD modelling of homogeneous fluidized beds of FCC catalysts 36 Professor Lazaros Papageorgiou 37 46. Computer-aided methods for data mining .. 47. Optimal maintenance scheduling 7 48. An optimisation approach for biomass supply chains. Dr Matteo Salvalaglio 38 49. Comparative assessment of approximations for the calculation of kinetic constants. 38 3 CENGG099 MSc Research Project Descriptions 2017-2018 50. NaCl homogeneous nucleation rates from aqueous solution from enhanced sampling simulations, 51. Understanding the nucleation of coumarin and resorcinol from soluti Dr Paul Shearing 40 52, Imaging flow in porous media using X-ray Tomography 53. Understanding degradation in Li-ion Batteries... Professor Eva Sorensen a 54, An evaluation of reactive distillation technologies 4a 55. Development of a modelling framework for HPLC separations 4a Dr Michail Stamatakis 2 56. Developing a theoretical understanding of catalysis on single atom alloys a 57. Catalytic hydro-deoxygenation pathways on Co-promoted MoS2 58. Kinetic Monte Carlo modelling of methane activation and C-C coupling on single atom alloys. Professor Alberto Striolo a 59. Effective stimulation of unconventional oil and gas reservoirs. 60. Behaviour of anti-agglomerants at hydrate-oil interfaces ... 61. Dislocation of natural gas from kerogen using CO2 45 62. Armored droplets: predicting unexpected shapes 45 63, The feasibility of urban mining in a metropolitan area such as London... Dr Junwang Tang a7 64, Synthesis of p-type graphitic carbon nitride semiconductor by doping strategies .. 65. Photocatalytic Partial Oxidation of Methane by Single Atom (Pt/Pd) Supported on Polymer Based Photocatalysts.. 66. Water treatment by TiO2 photocatalysis a7 Dr Feng Ryan Wang 49 67. Biofuel production from cellulose derived C6-sugar 49 68. Free standing carbon electrodes for supercapacitors 50 69. Toward upscale production of cathode materials for Li-S batteries 50 Dr Ozgur Yazaydin 32 70. Phase behaviour of CO,-CH,H,0 mixtures under geologically relevant conditions 52 e ventilation 71. Investigation of methane capture from coal using molecular simulations. 72. Development of a software for membrane separations. CENGG099 MSc Research Project Descriptions 2017-2018 PROFESSOR PANAGIOTA ANGELI Availability: Roberts 317, Tuesday 3 October 1-2pm 1. Coalescence of Single Drop with a Liquid/liquid Interface Coalescence of a drops is significant for many industries including oil and gas, food and cosmetics. It is of great importance to understand the coalescence mechanism of drops in camplax flaw ennditions as wall as ta find the factors that influence this pronase. In this esearch, the coalescence of a single drop with a liquid/liquid interface, either still or moving, will be studied experimentally. The rest time of drops before coalescence on the interface as well as the evolution of the coalescence phenomena and the appearance of partial coalescence will be investigated. As part of the project a mathematical model will also be developed for the calculation of pressure in the drop during coalescence, from the velocity fields obtained experimentally. The model will need to be solved numerically. Project type: Mainly experimental, some modelling 2. Static mixer for in-line mixing of non-Newtonian fluids Continuous mixing operations have been increasingly incorporated in the process industries. In particular, use of in-line static mixers has been implemented especially for mixing of highly viscous fluids for which it is not possible to operate in turbulent conditions. The aim of this project is to develop a continuous process for blending of complex viscous fluids, used in the formulation of novel oral care products. The mixing efficiency will be investigated experimentally with different techniques for two mixer geometries as a function of the length, flow rates and fluid properties. Numerical simulations will be used in some cases to compare with the experimental results. Project type: Mainly experimental, some CFD modelling 3. Liquid Pi Dispersed liquid-liquid flows find numerous applications in, among others, extractions, mixing, polymerization, and synthesis. Operating in small channels improves heat and mass transfer rates and can intensify the processes. For industrial use however, large flowrates of materials are need. In this project an impinging-jets cell configuration will be investigated for the creation of dispersions. In the cell the two immiscible liquid phases are brought into contact through ‘opposing channels at high velocity. Studies of the hydrodynamic characteristics and the drop size of the two-phase flows will be carried out as a function of the reactor geometry, operating conditions and fluid properties, using high-speed visualization. dispersions \g-jets cell Project type: Mainly experimental, some mechanistic modelling CENGG099 MSc Research Project Descriptions 2017-2018 PROFESSOR DAVID BOGLE Availability: Please email docschoolhead@ucl.ac.uk to arrange a meeting 4. Modelling Stem Cell Evolution Cells receive and interpret information through complex signalling networks. Accumulation of ‘molecular detail does not automatically yield improved understanding of the ways in which signalling circuits process complementary and opposing inputs to control diverse physiological responses. For this we require network-level perspectives. Boolean networks offer a qualitative model for gene regulatory network dynamics that can capture important properties of real physical networks. This project builds on a series of projects with the UCL Cancer institute where we have been using optimisation techniques to explore how cell fate regulating networks are altered using data from seven days of experiments with 30 sample periods. The project will be using optimization techniques to explore the development of the networks and the accuracy of the predications from the models. The project will be done in collaboration with the UCL Cancer Institute. References + Dartnell |, Simeonides E., Hubank M., Tsoka S., Bogle L.D.L. and Papageorgiou L.G. (2005) Robustness of the P53 network and biological hackers. Short communication Febs Letters, Volume 579, Issue 14, 6 June 2005, Pages 3037-3042 ‘+ May G., Songji S., Tipping AJ, Teles J, McGowan S, Wu M, Guo Y, Fugazza C, Brown J, Karlsson G, Pina C, Olariu V, Taylor S, Tenen DG, Peterson C and Enver T. Dynamic analysis of gene expression and genome-wide transcription factor binding during lineage specification of multipotent progenitors. Cell Stem Cell 13, 754-768, Dec 5 2013. ‘Software/Experimental: MatLab and other specialist software tools Recommended module(s): should take CENGM002 Advanced Process Engineering . Operating Simulation of Electrodialysis Processes The main issue related to the production of potable water through desalination is the high operational cost due to the high amount of energy required to perform the operation. In context, the coupling of an electrodialysis (ED) unit with a reverse electrodialysis (RED) unit is claimed to result in a new solution to reduce the overall cost. ‘A new model of an ED cell pair has been developed where all of the main phenomena related to this unit operation are taken into account. The model behaviour will be explored to identify ‘optimal operating conditions. CENGG099 MSc Research Project Descriptions 2017-2018 References ‘+ Tedesco M,, Mazzola P., Tamburini A., Micale G, Bogle .D.L., Papatero M. and Cipollina A (2014) Analysis and simulation of scale-up potentials in Reverse Electrodialysis. Desalination and Water Treatment 55/12 3391-3403 doi: 10,1080/19443994.2014.947781 + Tedesco M., Cipollina A., Tamburini A., Bogle .D.L., and Micale G. (2015) Reverse electrodialysis process with seawater and concentrated brines: a comprehensive model for equipment design. Chemical Engineering Research and Design 93 441-456 + J. Veerman, M. Saakes, S. Metz and G. Harmsen, ‘Reverse electrodialysis: A validated process ‘model for design and optimization’, Chemical Engineering Journal, vol. 166, no. 1, pp. 256-268, 2011. ‘Software/Experimental: gPROMS: Recommended module(s): should take CENGIMO11 Advanced Process Modelling and Design CENGG099 MSc Research Project Descriptions 2017-2018 PROFESSOR DAN BRETT Availability Roberts 212C, 3 October, 10am 6. Application of electrochemical noise measurements to the understanding of lithium ion battery operation Understanding the internal workings of electrochemical energy conversion devices such as fuel cells and advanced batteries is essential for making improvements to their cost performance and longevity. By monitoring the low-voltage high-frequency outputs from Li-ion batteries during their operation, itis possible to derive new insights from their operation. Project type: experimental Tools/ software: Electrochemical workstations available in the Electrochemical Innovation Lab Recommended module(s): Electrochemical Engineering; Energy Systems and Sustainability 7, Developing a model of lithium-ion battery operation using Comsol Multiphysics* It is generally accepted that we are reaching ‘peak internal engine’ where from now on electrification of road transport will accelerate and outpace the developments in internal combustion engines - as seen by the emergence of Tesla and other innovative e-vehicles. The most valuable component in an electric veticle is by far the battery and £billions are being spent on their development. Models are essential to the effective development of Li-ion batteries and this project will aim to combine physics based models to predict and improve battery behaviour using the industry leading Comsol Multiphysics software. Project type: theoretical Tools/ software: Comsol Multiphysics Recommended module(s): Electrochemical Engineering; Energy Systems and Sustainability 8. Application of a acoustic emission spectroscopy to lithium ion batteries Understanding the internal workings of electrochemical energy conversion devices such as fuel cells and advanced batteries is essential for making improvements to their cost, performance and longevity. When batteries operate, structural changes occur in their electrodes as they take lithium in and out of their structure. This leads to acoustic emissions that can be monitored using external probes. These emissions can be correlated with vperalivial characteristics su Ural new insighl Gan be oblained fou their operation, Thi project will develop this novel technique and apply it to a range of battery types. Project type: experimental Tools/_software: Acoustic emission spectroscopy instrumentation available in the Electrochemical Innovation Lab Recommended module(s); Electrochemical Engineering; Energy Systems and Sustainability * Co-supervised between Prof. Dan Brett and Dr Martynov 8 CENGG099 MSc Research Project Descriptions 2017-2018 PROFESSOR MARC-OLIVIER COPPENS Availability Roberts 231, 13” October, 12pm— 1pm 9, Nacre-inspired polymer based cryogels incorporated with magnetic and anatase nanoparticles for biomedical applications” Nacre (or mother of pearl) is found in the inner shell layer of certain molluscs & has a complex hierarchical structure made of hard (CaCO.) and soft (proteins) layers. Its ingenious, self- assembled structure gives it remarkable properties such as resistance against fracture, high pressure absorption and being incredibly light weight. Our aim is to develop nacre inspired, robust, flexible materials via PVAmagnetic gels and PVA-anatase gels, which are biocompatible for medical applications. The project involves developing efficient synthesis techniques for cryogel fabrication, followed by characterisation (FTIR, SEM, TEM, SQUID), including mechanical characterisation using tensile strength, adhesion and compressibility measurements. Optimization of the magnetic actuation property of magnetic nanoparticle incorporated gels is an important component. 3D printing techniques will be investigated to efficiently combine polymer and nanoparticle layers to develop stimuli responsive actuators and robust gels, inspired by structural characteristics of nacre. These materials will be tested as scaffolds for tissue engineering and drug delivery vehicles via magnetic actuation. This project is a collaboration between the Departments of Chemical Engineering, and ‘Mechanical Engineering, within the Centre for Nature Inspired Engineering (http://onie.ora.uk ) Project type: experimental Recommended module(s): General chemistry 10. Size- and shape-controlled synthesis of metal nanoparticles and their catalytic activity towards oxygen reduction’ The synthesis of platinum nanoparticles with centrolled size and shape is an attractive goal in developing highly active platinum catalysts for fuel cell reactions. In a polymer electrolyte fuel cell, Pt nanoparticles catalyze hydrogen oxidation at the anode and oxygen reduction at the cathode. In the oxygen reduction reaction (ORR), the surface of the platinum catalyst tends to be shielded by the electrolyte or a hydroxy layer. As a result, the active sites on the platinum surface are reduced in number, and the efficiency of the catalyst is limited. To improve the ‘ORR activity, platinum catalysts should be either alloyed with various transition metals, or made with controlled shapes to reduce the binding strength between platinum atoms and the adsorbed species. ? with Dr Ayomi Perera, Professor Mark Miodownik and Dr Richard Jackson ° with Dr Panagiotis Trogadas, Dr Toby Neville and Professor Dan Brett 9 CENGG099 MSc Research Project Descriptions 2017-2018 Electrospraying, a method combining the advantages of liquid and gas phase synthesis techniques, will be used for the preparation of Pt nanoparticles. Shape and size will be controlled by the presence of a capping agent in the liquid phase and the applied voltage (spraying mode) of the Pt precursor solution. This project is @ collaboration between the Centre for Nature Inspired Engineering (htto:/enie.org.uk) and the Electrochemical Innovation Lab. Project type: experimental ‘Recommended module(s); thermodynamics, chemical kinetics, transport phenomena 11. Dynamic bubble flows in pulsed fluidized beds - transitioning from 2D to 3p‘ Fluidised beds are widely employed to achieve good mixing and heat and mass transfer rates in gas-solid systems. However, they are hard :o control, due to their chaotic hydrodynamics caused by non-linear interaction forces within :he solids and between the solid and the gas phase. In recent years, our group has put ‘orward imaginative, nature-inspired ways to ‘manipulate the time and spatial scales of such interactions at the micro- and mesoscale, to achieve more predictable flows in a macroscopic fluidized bed. ‘One of these entails pulsating the gas flow. Ripples in sandy beaches or dunes in deserts are dynamic. granular structures generated as a response to a perturbation in the flow around them, e.g., tides and waves, wind gusts and eddies. We seek to transfer these principles into the operation of a fluidised bed. In the past, we have demonstrated how shallow granular layers (few mm) organise into stripes under pulsation and how bubbles in 2D granular beds (few cm) self-arrange into regular patterns: a promising step to a new design concept of a fluidised bed, if the process is scalable. This project addresses this topic. It will expand investigations in 2D rectangular beds and 3D circular shallow layers looking at how structured bubble flows can be stabilised in 3D. It will start looking at annular layers of increasing height and varying geometry and explore how 2D patterns transition into 3D structures. The project will be carried out in the Centre for Nature Inspired Engineering, CNIE. It will be experimentally focused, but, depending on the candidate's expertise could also involve modelling aspects. It will examine the response of a bed to varying gas conditions and particle properties, €.g., pulse amplitude and frequency, particle size and density, and provide insight into how waves and bubbles flow and rearrange when transitioning from 2D to 3D. Project type: Experimental and/or computational Tools/ software: Matlab/R; if numerical interest, programming/Linux experience Recommended module(s): Fluid-particle systems “ with Dr Victor Francia and Mr Kaiqiao Wu 10 CENGG099 MSc Research Project Descriptions 2017-2018 12. Bio-Inspired membranes for water purification and bio-separations® Each day, the kidney filters 150-200 L of blood, loosing only a tiny percentage of proteins and exhibiting no fouling, unlike current artificial uitra-fitration systems. This biological filtration system could inspire novel membrane designs with high selectivity and excellent anti-fouling. ‘Taking inspiration from the structure of the kidney, which contains selective nanoporous gel moieties filling in the supporting endothelial cell layer, we have already designed and prepared silica-AAM (anode alumina membrane) composite membranes with mesoporous silica filling in ‘AM support. However, apart from the pore structure, the surface chemistry, including charge and hydrophilicity (or hydrophobicity), also plays a crucial role in biological separations. Therefore, we seek to improve the membrane properties with more bio-inspired ideas related to surface chemistry. The aim of this project is to architect synthetic nanoporous membranes that implement the bio- inspired, fundamental principles that lead to the superior performance of biological membranes. The work will include synthesis of silica-AAM membranes, surface functionalization to tune their properties, and characterization of filtration in bio-separation processes. The effects of the surface chemistry (charge and hydrophilicity) to selectivity and anti-fouling performance of the membranes will be investigated. This project is part of the EPSRC Centre for Nature Inspired Engineering (CNIE) at UCL. (hites://www.natureinspiredenaineering.ora.ub/arojects/bio-inspired-membran Project type: Experimental Tools/ software: Excel and Origin Recommended module(s): Chemical Reaction Engineering ° with Dr Zheyi Meng CENGG099 MSc Research Project Descriptions 2017-2018 Dr JAN VERSTRAETE (IFP ENERGIES NOUVELLES, LYON) AND PROFESSOR Marc-OLIvicR COPPENS Availability Roberts 421, 29 September, 2-4 pm 13. Numerical reconstruction of porous networks for heterogeneous catalysts® Context of the project A large number of refining processes, such as hydroconversion, hydrocracking, hydrotreating, catalytic reforming and isomerization, use catalysts that are based on a gamma-alumina ‘support. In several of these applications, the intra-particle mass transport occurring inside the alumina support can be highly diffusion limited, especially in the initial part of the catalyst bed. Therefore, when developing a heterogeneous porous catalyst, small deviations on the support textural properties may lead to significant changes of the catalytic activity. Hence, intra-particle diffusion has to be correctly accounted for. Scientific project and objectives This internship aims at acquiring a better understanding of the impact of the porous structure of a catalyst on its performance. The student will develop inverse models to better interpret the Information obtained on porous catalysts (TEM, mercury Intrusion, nitrogen adsorption, etc.) and propose new discrete model representations for these porous structures at the microscopic level. The student will evaluate intra-particle transport inside these structures in order to recalculate the average tortuosity factors and compare these with available experimental data. The ultimate goal of this novel representation of the geometric structure of a porous medium and the intra-particle mass transport models is to include them in chemical engineering models for fixed bed reactors in order to predict the impact of diffusion on reactor performance. In the long term, this approach will allow to design the optimal structure of a catalyst that is required to achieve the desired reactor performance. The short term objectives are: ‘+ Review the literature on discrete pore network models © Create a network of interconnected capillaries to represent the catalyst support. Several approaches will be tested of assembling the network will be tested. Calculate the main textural parameters cf the constructed network of capillaries. Simulate the nitrogen sorption curve, as well as the mass transfer to calculate the average tortuosity. ‘* Compare your results to the experimental data, and select the best representation Required skills; Chemical Engineering, Numerical Calculus, Computer Programming Application: To apply please send your CV and motivation letter to: jan.verstraete@ifpen fr with E. Jolimaitre, IFPEN Lyon CENGG099 MSc Research Project Descriptions 2017-2018 14, Development of a multi-shape particle description strategy based on iso- concentration contours” Context of the project ‘A large number of refining processes, such as hydroconversion, hydrocracking, hydrotreating, catalytic reforming and isomerization, use catalysts that are based on a gamma-alumina ‘support. In several of these applications, the intra-particle mass transport occurring inside the alumina support can be highly diffusion limited, especially in the initial part of the catalyst bed. Hence, intra-particle diffusion has to be correctly accounted for in reactor models. Scientific project and objectives For spherical and infinitely long cylindrical catalyst particles with isotropic boundary conditions, the diffusion-reaction equation can be solved in one dimension and the iso-concentration contours have a shape that is similar to the particle itself. However, for more complex geometries such as polylobes, the shape of the iso-concentration contours cannot be obtained by a simple homothetic transformation. It is therefore generally necessary to use a fine particle mesh to solve the diffusion-reaction equation, which leads to a considerable number of equations and a substantial computation time. To overcome this, a new approach was developed at IFPEN for infinitely long particles of arbitrary shape. It consists in developing a ‘one-dimensional diffusion-reaction equation based on iso- concentration contours that is applicable to complex geometries. The same level of accuracy is obtained when compared to a finely discretized particle. As an application of this new approach, the effectiveness factors of various polylobe catalysts were compared for several rate equations. This project with internship in Lyon internship aims at extending the current approach for 2D particles (infinite length) to actual 3D particle of different shapes. The short term objectives are: + Review the literature on simulation approaches to solve the diffusion-reaction equation in particle of arbitrary shape. + Define an algorithm to identify the iso-concentration contours in 3D particles of arbitrary shapes. + Simulate 3D particles using the iso-concentration contours. + Compare your results to the same finely meshed particle, and compare the calculation times Reauited skills: Chemical Engineering, Numerical Calculus, Computer Programming Application: To apply please send your CV and motivation letter to: jan.verstraete@ifpen.fr 7 with J-M. Schweitzer, IFPEN Lyon B CENGG099 MSc Research Project Descriptions 2017-2018 Dr Vivek Dua Availability: Please e-mail v.dua@ucl.ac.uk to arrange a mesting. 15. Parameter estimation and model-based design of experiments for biological systems® Development of new drugs and therapies requires a good understanding of biological systems. These systems ate usually complex, affected by uncertainty and poorly understood. By developing computational models that adequately describe the biological systems we can analyse these systems in silico. The development of models however is not a trivial task. The data that is available is usually sparse and nosy. Moreover, if the experiments, to generate new data, are not designed carefully, the newly generated data may not improve the quality of the model. The objective of this work is to develop a novel methodology for model-based design of experiments and test it on 2 number of biological system case studies including Hest oscillator toy model and T-cell receptor model (Mdluli T, Buzzard GT, Rundell AE, 2015, Efficient Optimization of Stimuli for Model-Based Design of Experiments to Resolve Dynamical Uncertainty. PLoS Comput Biol 11(9): €1004488. doi:10.137 1/journal.pcbi.1004488). Project type: Computational modelling Recommended modules): Advanced Process Engineering 16. Multi-objective optimisation under uncertainty Process and energy models provide an invaluable tool for design, analysis and optimisation. These models are usually based upon a number of assumptions, simplifications and approximations, thereby introducing uncertainty in the model predictions. Making model based optimal decisions under uncertainty is therefore a challenging task. This issue is further exacerbated when more than one objective is to be optimised simultaneously, resulting in a Multi-Objective Optimisation (MO) problem. Even though, some methods have been proposed for MO” problems under uncertainty, two separate optimisation techniques are employed; one to address the multi-objective aspect and another to take into account uncertainty. In our present work, we proposed a unified optimisation framework for linear MO? problems, in which the uncertainty and the multiple objectives are modelled as varying parameters. The MO’ under uncertainty problem (MO’U) was thus reformulated and solved ‘as a multi-parametric programming problem. The solution of the multi-parametric programming problem provided the optimal solution as a set cf parametric profiles. The objective of this work is to extend this framework to nonlinear process and energy systems (Charitopoulos, V., Dua, V., 2017, A unified framework for model-based multi-objective linear process and energy optimisation under uncertainty. Applied Energy, 186(3), 539-548). Project type: Computational modelling Recommended module(s): Advanced Process Engineering * with Dr Federico Galvanin 4 CENGG099 MSc Research Project Descriptions 2017-2018 17. Modelling of arsenic removal from water Arsenic is viewed as being synonymous with poison. Presence of arsenic in groundwater has become a major problem in many areas around the world. The objectives of this work are to carry out an extensive literature review of the available technologies to remove or reduce arsenic levels in water and develop mathematical models for the key technologies. Project type: Computational modelling Recommended module(s): Advanced Process Engineering 18. Modelling of haemodialysis In 2013, approximately 48,000 people in the UK suffered from acute or chronic severe renal failure and underwent renal replacement therapy. The aim of this research work is to take a step towards a patient individual optimal haemodialysis treatment by describing and optimising the treatment through a physiological model of the kidney. Therefore, a mathematical model consisting of a set of ordinary differential equations that describes the distribution of fluids, ions, proteins and toxins in the human body will be used in this work to optimise the treatment (Eck, T., Dua, V., 2016, Control relevant modeling for haemodialysis, Proceedings of the 26th European Symposium on Computer-Aided Process Engineering, Z. Kravanja and M. Bogataj - Ealtors, 949-954.) Project type: Computational modelling Recommended module(s): Advanced Process Engineering 19. Model-based parameter estimation for fault detection using multiparametric programming Fault detection has become increasingly important for improving the reliability and safety of process systems. This project aims at developing a model-based fault detection methodology for nonlinear process systems. The objective of this work is to detect faults by estimating the model parameters using multiparametric programming. The parameter estimates will be obtained as an explicit function of the measurements by using multiparametric programming The diagnosis of fault will be carried out by monitoring the changes of the residual of model parameters. In our previous work, case studies of fault detection for single stage evaporator system and quadruple tank system have been presented. A number of faulty and fault free scenarios were considered to show the effectiveness of the presented approach. The proposed approach successfully estimated the model parameters and detected the faults through simple function evaluation of explicit functions. In this project the proposed methodology will be tested on a number of process case studies (Che Mid, E., Dua, V., 2017, Model-Based Parameter Estimation for Fault Detection using Multiparametric Programming, manuscript accepted for publication in Industrial and Engineering Chemistry Research. DOI: 10.10211/acs.iecr.7b00722). 6 CENGG099 MSc Research Project Descriptions 2017-2018 (measurements) Se pemblea! of@closetothe Yes Obtain (model — re’ mode! 4 Estimate model y a neaseais parameters by evaluating pecans 7 (measurements) Le, ie ecion oC = obtain (2) No Project type: Computational modelling Recommended module(s): Advanced Process Engineering 16 CENGG099 MSc Research Project Descriptions 2017-2018 PROFESSOR ERIC S FRAGA Availability Roberts 210A, 3 October, 2- 3pm 20. Control and operation of an integrated energy system for dwellings ‘A recent PhD project developed a systems model for the design of integrated energy system for dwellings, incorporating alternative energy sources and the targeting of different grades of heat for different uses. Integrated systems may sometimes be difficult to operate, however. The aim of this project is to implement a dynarric model of the energy system and investigate its performance under varying usage scenarios such as changing temperatures and demands. The dynamic model will be implemented in Modelica (http://modelica.org/) and one outcome of this project will be an assessment of Modelica as a simulation language in comparison with gPROMS. Project type: theoretical Tools/ software: Modelica Recommended module(s): CENGMO1P, Process Systems Modelling and Design. 21. HENS design under uncertainty The usual methods for heat exchanger network synthesis (HENS) or design do not take into account the presence in uncertainty. Uncertainties can arise in the process requirements and in the performance of the actual heat exchanges, e.g. heat transfer coefficients. This project aims to develop optimisation based models for the consideration of uncertainty in design. An existing approach uses two stages: identificaton of cost optimal designs in the first stage followed by a feasibility analysis in the second. This approach may miss more flexible designs that cost more than less flexible ones. The 2im is to develop a single stage approach to mitigate this possibility. The visualisation of results will be a key element in the deliverable of this project. Project type: theoretical ‘Tools/ software: GAMS or bespoke optimisation software Recommended module(s): Advanced Process Engineering (CENGM002/GENGG013) 22. Life cycle analysis for production of transparent conducting oxides As part of a larger project in collaboration with UCL Chemistry and others, this project aims to analyse the full life cycle costs for the production of new sustainable nanoparticles. The overall project seeks to develop routes to nanoparticle and printed coatings of technologically important materials for industrial printed electronic applications. The aim of this work package n CENGG099 MSc Research Project Descriptions 2017-2018 is to determine the impact of the new process steps on existing supply chains and identify new supply chains which have better overall properties in terms of sustainability and economics. The full life cycle of the supply chain is ore + chemical species > materials — application > waste. Each of these steps will be modelled in terms of mass and energy balances and the impacts on a number of sustainability measures (emissions, land use, security). The life cycle analysis (LCA) will handle uncertainties in the models, inherent in TRL<4 scale-up modelling, in the evaluation and in the identification of optimal supply chains. Project type: theoretical 18 CENGG099 MSc Research Project Descriptions 2017-2018 DR FEDERICO GALVANIN Availability Roberts 113a, 28 September, 13:00-14:00 23, Model-based design of experiments for the identification of kinetic models in manufacturing processes (with Syngenta’) aneer Mathematical models of dynamic processes [1] are used to interpret eMemisin” | experimental data exposing the basic physical laws behind the process, iglog and to predict the evolution of a system or the way in which it responds % | to perturbations. In constructing fundamental understanding of a maine acs | s¥8tem, two main actvties are carried out: a) identification of suitable bomen. | model structure (ie. which equations are suitable for describing the system); b) the precise estimation of the model parameters (which values of parameters match the real observations). Model-based design of experiment (MBDoE) techniques [2] are used in this context to optimally design a set of dynamic experiments to be carried out yielding the statistically most informative data, minimising time and experimental effort for mode! development. In the manufacturing process of an active ingredient (Al) @ particular reaction stage has been identified as a possible bottleneck for the production cycle. Preliminary experiments (see Figure 1) have been carried out in a batch system for the reaction of molecule A and ethyl acetate (B) to produce an intermediate C. Results are available for the case of excess of B at three different temperatures (T = 10, 20 and 30 °C) and at fixed temperature with Figure 1 Formation of intermediate C fom A and B different amounts of B. a cfferent reaction temperatures. In this project MBDoE techniques will be applied to this system for achieving the following goals: /) discriminate among alternative kinetic models (based on suggested potential kinetic mechanisms involving species A, B and C); ii) estimate the corresponding kinetic parameters in the most precise way; ili) suggest an optimal experimental design plan to be implemented. From the company perspective, it is of paramount importance to minimise the number of data points (saving resources), obtaining at the same time a reliable model for decision-making. Joint MBDoE techniques recently developed at UCL [3] will be used to drive the experimental activity for the simultaneous model discrimination and improvement of parameter precision. ° syngenta is one of the worlds leading companios with more than 26,000 employees in somo 90 countries dedicated to their purpose: “Bringing plont potent! fo We" Scence + a fundenental part of ther business objecives which range fom the ‘ptmisanon of supply chains, salestrce allocation to the purely physicochemical processes associated wif chemical ‘manufacture. In most of the problems considered, dealing wih logical systoms presents challenges at both the fundamental and application love which must bo considered extromaly earful 19 CENGG099 MSc Research Project Descriptions 2017-2018 References [1] Pantelides, C.C., Renfro, J. 6, (2013). The online use of first-principles models in process operations: review, ‘current status and future needs, Computers & Chemical Engineering, 51, 136-148. [2] Asprey, S. P., 8. Macchietto (2000). Statistical tools for optimal dynamic model building, Computers Chem. Eng., 24, 1261-1267. [3] Galvanin F,, Cao E., ALRifai N., Gavi for the identification of kinetic models Engineering, 37, 323-328. , Dua V. (2016). A joint model-based experimental design approach ccontinuows flow laboratory reactors. Computers & Chemical Project type: theoretical Tools/ software: gPROMS, Python (training provided) Recommended module(s): Process Systems Modelling and Design 24, Model-based design of experiments for the identification of kinetic models of foliar uptake (with Syngenta’) FAO estimates that food production will have to increase by 70% in the next 30 years. Cautious optimism stems out of a vision of cultural changes. However, efficient crop protection and minimization of crop losses is essential. Given [~ the importance of foliar applications, understarding | _ and controlling penetration of active ingredents | (Als) into plant foliage is paramount. Foliar uptake |“ is a complex process, playing a central role in the biodelivery chain of a foliar application, and depending on a number of factors, including: leaf surface features of plants, physicochemical | * properties of the Als, types and concentration of additives and environmental conditions [1]. The |" asa ability to predict the amount of uptaken Al ‘or a Figure 2 Experimental data for folar uptake, given formulation using a dynamic mathematical sketch trom 0. Mathur, aarchem, model would enable the optimization of the formulation using numerical experiments. Laboratory and field experiments required for model validation are exceptionally high risk, time ‘consuming and extremely expensive to carry out. Furthermore, the fact that biological systems are characterised by poor observability and controllability [2] makes model development a long and intricate task. Two main classes of models are generally used to describe the dynamics of foliar uptake: i) compart mental models; i) diffusion-based models. Compartmental models are described by ordinary differential equations (ODEs) and they follow a structure similar to that of any linear chemical kinetics models, where kinetic parameters need to be estimated in the ‘most precise way. In diffusion-based models, partial differential equations (PDEs) describe the dynamics of uptake as a diffusion process, but experimental quantification of the diffusion coefficient in the cuticular region for a given formulation is not possible and concentration data must be used to estimate this parameter. The goal of this project is to identify and optimally design a minimum set of experiments for the Identification of dynamic models of foliar uptake. Assuming a mathematical description of the process and preliminary data (Figure 1), the aim is to find the minimum number of additional uns required /) to discriminate among alternative dynamic models of foliar uptake; i) to 2» CENGG099 MSc Research Project Descriptions 2017-2018 precisely estimate the relevant set of model parameters. Guaranteed parameter estimation techniques [3] will be used to quantify the feasible regions of model parameters. Model-based design of experiment techniques [4] will be appled to detect the most informative experimental conditions required for mode! development so that the number of experimental runs will be minimised and ranked based on information of samples. References [1] Wang C. J, Liu Z. Q. (2007). Foliar uptake of pesticides—Present status and future challenge. Pesticide Biochemistry and Physiology, 87, 1-8 [2] Walter E., Pronzato L. (1997). Identification of parametric models from experimental data. Springer, New York. [3] Mukkula R. G., Paulen R. (2017). Model-based design of optimal experiments for nonlinear systems in the context of guaranteed parameter estimation, Comput. Crem. Eng., 99, 198-213. [4] Galvanin F., Cao E., AFRifai N., Gavrilidis A, Dua V. (2016). A joint model-based experimental design approach {or the identification of kinetic models in continuous flow laboratory reactors, Comput. Chem. Eng, 37, 323-328, Project type: theoretical Tools/ software: PROMS, Python (training provided) Recommended module(s): Process Systems Modelling and Design 25. Optimal design of clinical tests for the characterisation of type 1 von Willebrand disease” Von Willebrand disease (VWD) is the most common inherited blood coagulation disorder to be ‘seen in humans. It originates from a deficiency and/or dysfunction of the von Willebrand factor (VWF), a large multimeric glycoprotein playing a central role in the hemostasis process [1]. Type 1 is the most common form of VWD, characterised by a partial quantitative deficiency of WF. Diagnosing type 1 VWD may be compicated because of the strong heterogeneous nature of the disorder and the high intra-subject variability observed in the haemostatic laboratory findings [2]. Recent studies involving (= 24 hours 1-desamino-8-d-arginine vasopressin |_" (DDAVP) tests carried out on a genetically categorized population of subjects underlined the importance of impaired VWF secretion and clearance in modulating type 1 VWD. The analysis of VWF levels with mechanistic compartmental models and _—related pharmacokinetic (PK) parameters (elimination half-lives, clearance rates and amount of ‘Vaiy a aininaion GAT Avon ot VWF renee TU DDAVP-induced VWF released) allowed for the Figure 1 Nodel-based classification of type 1 identification of specific type 1 VWD forms WWD based on cluster analysis. characterised by a shorter VWF survival or a limited synthesis and release or a combination of these factors [3]. *" with University of Padova Medical School CENGG099 MSc Research Project Descriptions 2017-2018 In this research project, a classification of subiects affected by tye 1 VWD will be realised based on recently developed mechanistic models for VWD [3,4]. In the first step, models will be used to quantify the relevant PK parameters obtained from DDAVP tests allowing for a quantitative description of VWF distribution patterns in each subject affected by type 1 VWD. In the second step, a classification will be carried out based on PK parameters by using cluster analysis techniques [5] (Figure 1). This will elucidate the critical pathways involved in the recognition of the disease, supporting the diagnosis of VWD and preventing the detection of false positives in the clinical practice. References [1] Lilcrap, D. (2007). Von Willebrand disease—phenotype versus genotype: deficiency versus disease. Thromb Res., 20, S11-S16. [2] Sadler J. E. Von Willebrand disease type 1: a diagnosis in search of a disease, Blood. 2003; 101: 2089-2093, [3] Galvanin, F., M. Barolo, R. Padrini, S. Casonato, F. Bezzo (2014). A model-based approach to the automatic diagnosis of von Willebrand disease. AICHE J., 60, 1718-1727. [4] Castaldello, C., Galvanin, F., Casonato, A., Padrini, R., Barolo, M., & Bezz0, F. (2017). A Model-Based Protocol for the Diagnosis of von Willebrand Disease. Canadian Journal af Chemical Engineering (in press). (5) hutwsi//uk mathworks.com/help/stats/cluster-analysis html Project type: theoretical ‘Tools! software: gPROMS, Matlab Recommended module(s): Process Systems Modelling and Design CENGG099 MSc Research Project Descriptions 2017-2018 PROFESSOR ASTERIOS GAVRIILIDIS Availability Roberts 306B, 10” October, 17:00-18:00 26. Investigation of liquid-solid mass transfer in micropacked bed reactors Micropacked bed reactors are packed bed reactors with channel sizes typically smaller than ‘4mm and with catalyst particle diameters below 100 jum, Due to their large surface area these reactors greatly enhance heat and mass transport rates which has made them useful tools for kinetic studies, process intensification and studying dangerous reactions. However, the flow in micropacked beds is different to traditionally sized packed beds due to the dominance of surface forces. For this reason micropacked beds exhibit different flow regimes than traditional packed bed reactors and the traditional correlations for mass transfer coefficients no longer apply. As mass transfer often controls reaction performance, developing new mass transfer correlations is important to allow improved design and characterisation of these reactors. ‘Our group has recently studied liquid-solid mass transfer using the copper dissolution method {a reaction known to be limited by liquid-solic mass transfer). This project will extend this investigation. Analysis of the reaction will be performed using UV-vis spectrometer and a microscope camera will be available for studying the flow regimes. Using a high speed camera we have identified differences in the flow at the entrance and exit of a packed bed reactor and it is now intended to study if this different flow behaviour causes different rates of mass transfer along the length of the reactor. The student will study the mass transfer at the bed entrance and exit under a range of different gas and liquid flowrates. It is known that the reactor inlet geometry affects the flow regime in the micropacked bed. The student will investigate the rate of mass transfer in micropacked bed reactors of different inlet geometry to identify any changes in mass transfer. This will be repeated under a range of different gas and liquid flowrates. Project type: Experimental Tools/ software: UV-vis spectrometer, syringe pump and mass flow controller Recommended module(s): Chemical Reaction Engineering (e.g. CENGG23P) 27. Hydrodynamics of gas-liquid two-phase flow in micropacked beds Micropacked bed reactors combine the benefits of microchannel reactors and fixed-bed reactors and have been demonstrated to be promisina tools for multiphase catalytic reaction studies. Improved mass transfer and negligible temperature gradients in micropacked beds makes them suitable for highly exothermic and mass transfer limited reactions. Small scales and short residence time also provide safety for accessing extreme conditions and production of hazardous materials. However, the reduced packed bed scale and predominant strong capillary force in micropacked beds give rise to different hydrodynamics between micro- and ‘macro-packed beds. Hydrodynamic behaviour observed in macro-scale packed beds cannot be necessarily expected in micropacked beds. In contrast to the well-studied hydrodynamics in macro-scale packed beds, there are only a few reports available on the hydrodynamics of micropacked beds. This project will study the hydrodynamics in a micropacked bed fabricated B CENGG099 MSc Research Project Descriptions 2017-2018 with silicon-glass. High speed camera with a microscope will be used to record the dynamic variation of the fluids passing the packed bed. Gas-liquid inlet geometry and its effect on gas- liquid flow behaviour inside the packed bed will be studied over a range of gas and liquid flow rates to identify the flow pattern and flow, which can provide fundamental understanding of the performance of micropacked bed reactors due to their direct impact on mass and heat transfer around the catalyst and in improving the reactor design Project type: Experimental Tools/ software: High speed camera with a microscope, knowledge of MATLAB/Python required Recommended _module(s): Fluid Mechanics, Chemical Reaction Engineering (e.g. CENGG23P) 28. Continuous synthesis of iron oxide nanoparticles via co-precipitation using triethanolamine ‘Superparamagnetic Iron Oxide Nanoparticles (SPIONs) find various applications, such as nanomedicine, magnetic media, etc. Their most common synthesis method is co- precipitation, due to simple experimental procedures, cheap and green precursors, moderate temperatures (<100°C), and usage of aqueous solvents. However, synthesized particles tend to aggregate and agglomerate very quckly yielding B large clusters. A promising approach to counter aggregation after particle formation is the use of a base with a stabilization effect. The literature provides two examples achieving this using L) TMAOH and i) Triethanolamine. While TMAOH is highly toxic, and hence questionable for the synthesis of Nanoparticles for biomedical applications, triethanolamine is nontoxic and can be even be used directly for biofunctionalization. Although co-precipitation using triethanolamine is rarely reported in literature, initial in-house studies (see picture) prove its promising qualities to synthesize non-aggregated and monodisperse particles. The difficulty is that Magnetite (=the terget magnetic phase of the SPIONs) might not be formed initially, and depending on the temperature, residence time or pH values, not at all. The project involves a systematic exploration of the parameter space to identify process conditions that yield Magnetite SPIONs. The student would synthesize SPIONs using continuous flow reactors allowing for quick changes in the process conditions. Such reactor designs allow screening of a multitude of parameters with less experimental effort. The synthesized particles will be analysed using Transmission Electron Microscopy, Dynamic Light Scattering, and most important X-Ray Diffraction to determine the phase (and proving the presence of Magnetite). Project type: Experimental Tools/_software: Knowledge of MATLAB, Excel, Origin, or Sigma-Plot required, UV-vis spectrometer, syringe pump Recommended module(s): Chemical Reaction Engineering (e.g. CENGG23P) m4 CENGG099 MSc Research Project Descriptions 2017-2018 29. Quantification of colloidal stability of magnetic nanoparticles Colloidal stability is of upmost importance for the production of magnetic nanoparticles for biomedical applications. Stabilization (=prevention of aggregationfagglomeration of particles and subsequent sedimentation) is achieved by using either steric or electrostatic stabilizers or even a combination of the latter. However, the ionic strength of the solution, temperature, viscosity and particle concentration (simply cue to the number of available “aggregation partners") have a significant effect on the coloidal stability. In order to study the effect of different stabilizers it is necessary to quantify colloidal stability to compare and optimize stabilization. Ilowever, there is ncither a clear definition when a nanoparticle solution can be called stable, nor an established experimental protocol for qualitative measurements. Within the scope of this project, an experimental procedure will be developed to quantify the stability of metal and/or metal oxide nanoparticles using @ simple UV-VIS device. The implementation of a movable cuvette colder (which will be built within this project) will allow to measure absorbance over the height of the entire cuvette. The combination of dynamic series, i.e, absorbance measurements over fixed intervals, performed with different nanoparticle concentrations and simple mathematical correlations will allow assigning a qualitative stability value to the studied system. Having the procedure established, the stability of e.g. Iron Oxide Nanoparticles with different concentrations of Dextran will be examined. Pe — A€ - Sedimentation dynamics Project type: Mainly experimental Tools/ software: UV-Vis spectrometer, knowledge of MATLAB, Excel, Origin, or Sigma-Plot required Recommended module(s): Fluid Mechanics, Chemical Reaction Engineering (e.g. CENGG23P) t Hom Rote ET 2% CENGG099 MSc Research Project Descriptions 2017-2018 30. Fast Mixing in Simple T-mixers For the design of continuous flow reactors, simple T-connectors are hardly thought of as appropriate (static) mixers. Especially at low flow rates, other mixer designs are more suitable to provide good mixing. However, many common milli- and microfluidic mixer designs cannot be used when processing highly viscous or patticulate phases. Simple T-connectors are less likely to accumulate particles but can achieve the same mixing times as any other static mixer if operated at high enough flow rates. Besides the flow rate, mixing times depend on viscosity, fluid temperature. and channel diameters. Although qualitative estimation of the mixing time are easy to make (e.g. using empirical correlations of the pressure drop), the determination of the mixing time is not trivial. Within this project, the student will use the —_Villermeaux- Dushman protocol to quantify mixing times. Using this protocol, the mixing time of three different T-mixers will be studied systematically at various flow rates (allowing also for turbulent flow, ie., Re numbers > 2000) and temperatures. Finally, these results will be used to develop a \ ‘simple model to predict mixing times for arbitrary geometries and process conditions. Project type: Mainly experimental Tools/ software: UV-Vis spectrometer, knowledge of MATLAB required Recommended module(s): Fluid Mechanics, Chemical Reaction Engineering (e.g. CENGG23P) 6 CENGG099 MSc Research Project Descriptions 2017-2018 DR STEFAN GULDIN Availability: Roberts 302, Wednesday, 4” October 13:00-14.00 Please send an email to Dr Guldin (s.quldin@uc.ac.uk) to confirm your participation in the meeting. Meet promptly in front of 302. Further information: Please contact Dr Guldin (s.auldin@uc! ac.uk) for readina material and a more detailed description of the projects. See also the group's website: ywww_uel.ac.uk/responsive-nanomaterials 31. Emulsion templating of porous organic nano-architectures in thin films Porous thin films have gathered attention due to their easy fabrication process and the variety of functionalities based on the diversity of polymeric materials available for use.’ The applications of porous polymers include catalytic surfaces and supports,’ chromatographic materials, light-weight structural materials,’ and thermal and electrical insulators.‘ In this project, students will study emulsion generation with controlled droplet size by fractionation.> Emulsion templating’ will be practiced to produce porous organic nano- architectures in thin films by polymerisation and characterised by microscopy methods. References: 1, Ham, H. T. et al, J. Phys. Chem. B 110, 13959-13964 (2006) 2. Harold, M. Pet al. MRS Bulletin, 49, 34-39 (1989) 3. Wu, M., Fujiu, T. & Messing, G. L., J. Non. Cryst. Solids 121, 407412 (1990) 4. Pine, D. J. & Imhof, A., Nature 389, 948-951 (1997) 5. Bibette, J., J. Colloid interface Sci. 147, 474~478 (1991) Software/Experimental: Experimental research in materials chemistry. Recommended module(s): CENG3007 — Soft nanotechnology. Solid knowledge of chemistry. Strong academic standing. 32, Nanoparticle based molecular recognition in aqueous solutions We routinely synthesise in our lab functional gold nanoparticles (AUNPs) with various ligand- ‘capping and characterise the ligand shell with a number of techniques such as NMR or TGA. Depending on synthesis, the AUNP ligand shell may provide receptors that can bind specific molecules or be altered by protonation. The purpose of this project is to study the ‘supramolecular interaction between Au NPs and some designated biomolecules by the advanced technique of quartz crystal microbalance with dissipation mode (QCM-D). The specific binding behaviours between the AUNPs and the target molecules will be particularly useful for NP-based bio-chemical sensing applications.'’ Skills of experiment design and knowledge of general physics and chemistry are needed in this project. The project will consist of two main parts: 1. Immobilisation of water-soluble AUNPs onto QCM-D sensor surface 2. ‘Systematically study of NP-based molecular recognition CENGG099 MSc Research Project Descriptions 2017-2018 References 1) Alexander, CM et al, Bioconjugate Chemistry, 2014, 25(7), 1261-1271. 2) Rana S et al. Nature Nanotechnology A, 2015, 10, 25-69. Software/Experimental: Experimental research in materials chemistry. Recommended module(s): Solid knowledge in chemistry. Strong academic standing. Interest to work in an interdisciplinary team and to learn new materials characterisation techniques. 33. Quantification of analytes by optical Based on recent success in our group in combining thin layer chromatography (TLC) and optical imaging for the quantification of chemotherapeutic drugs in body fluids,’ we propose a project to widen the potential of this technique for the quantification of various analytes in biomedical and environmental sensing.” The student will collect water and biomass samples and apply an adequate extraction protocol to obtain the analyte of interest. Such analyte will be spotted on a TLC plate and eluted for differentiation from background signal. Quantification will then be carried out using a calibration curve with known concentrations of the reference analyte, optical imaging and subsequent analysis using @ recently developed software by our group. This technology is currently implemented into a prototype for point-of-care diagnostics and synergies with the work of various members of the group are expected. References 1) Ibsen, S et al, manuscript in preparation 2) Sherma, J et al. Journal of Chromatography A, 2000, (880), 128-147. 3) Bernard-Savarya, P ct al, Journal of Chromatography A, 2015, (1421) 184-202. 4) Krager, S et al, Journal of Agricultural and Food Chemistry, 2015, 63 (11), 2893-2901. Software/Experimental: Experimental research in materials chemistry. ‘Recommended module(s): Solid knowledge in chemistry. Strong academic standing. Interest to work in an interdisciplinary team and to leam new materials characterisation techniques, ‘such as image analysis using a developed Matlab protocol. 28 CENGG099 MSc Research Project Descriptions 2017-2018 PROFESSOR HAROUN MAHGEREFTEH Availability Gordon Square, Room 101, 9 October, 4-5 pm 34, Emergency shut-down of pipel supercritical ethylene” es transporting dense-phase and Ethylene is used for the manufacture of a variety of chemicals, including polyethylene and styrene with a wide range of applications. Given that ethylene is highly flammable, its safety during its transportation using high pressure pipelines is fundamentally important. ‘One of the key measures for reducing the consequences and escalation of hazards emerged due to accidental rupture of such pipelines involves the use of Emergency Shutdown Valves (ESDV). However, given their high cost, their careful strategic location and spacing taking account of population densities along the pipelire is essential. While installing ESDVs at shorter intervals may be beneficial for the accident consequence mitigation, their rapid valve closure following an accident can result in a very large pressure surge exceeding the safe pipeline design pressure. Also the accompanying pressure oscillations can lead lo the momentary opening of the non-return valve. These faclors depend ‘on the type and characteristics of the valve as well as thermodynamic state of transported fluid. Although commonly transported in gas phase, ethylene can be transported via pipelines at pressures above 60 bar in a dense-phase or supercritical fluid state. Since physical properties of supercritical ethylene are drastically different to those in the gas and liquid states, the previous recommendations for ESDV setup in gas transportation pipelines [1] are not be directly applicable for high-pressure ethylene pipes. In this project computational modelling will be applied to study the rapid transient flows induced following the emergency isolation of a section of ethylene pipeline. The study will be performed to investigate the impacts of fluid dynamics and the fluid properties on the optimal selection of a type and parameters of shutdown valves and the valve spacing, References 4. Mahgerefteh H, Saha P, Economou IG. Shutdown Valves Following Full Bore Rupture of Gas Pipelines. Trans IChemE Part B. 1997:75:201-9. Project type: theoretical Tools/ software: Excel, Fortran (preferable) Recommended module(s): CENGMO08 Safety and Loss Prevention * with Dr Sergey Martynov 2» CENGG099 MSc Research Project Descriptions 2017-2018 35. Modelling consequences of accidental releases from an on-shore shale gas production well” Global decline in the fossil fuel reserves has stimulated significant interest in developing unconventional oil and gas recourses, such as shale gas. Despite development of the shale gas technology over the last 50 years in the USA, its implementation in the UK and other European countries meets various challenges. These are partially due to potential risks posed by the shale production wells operating near to densely-populated areas, which should be carefully evaluated to encure safe operation of the well. In particular, caused by eg. a mechanical failure of one of the well safety valves, the loss of structural integrity at the wellhead can lead to a massive release of high-pressure flammable inventory leading, resulting in massive fires and environmental poliution. In this project various models predicting the potential hazardous outcomes of the well blowout, including jet fires and explosions, will be reviewed together with the well failure statistical data. ‘The models will then be applied to evaluate the risks caused by blowout of a wellhead for a realistic shale gas production facility. The study will provide the basis for determining the minimum safe distances to personnel and equipment, emergency response planning and mater control, ject type: theoretical Tool sofware. software: Excel, Fortran (preferable) Recommended module(s): CENGMO06 Safety and Loss Prevention 36. Emergency venting for Lithium ion batteries™ Lithium ion rechargeable batteries have superior energy storage capacity and long life cycle, and therefore offer promising solution for power supply for many devises ranging from portable electronics, such as laptops and mobile phones, to electric vehicles. To enable their wide- spread use, Li ion batteries should be designed to operate reliably and safely under wide range of conditions. While definition of safety of the performance of batteries continue evolving in codes and standards, a large number of catastrophic failures of lithium ion batteries leading to fires and explosions have been reported in last few years. These failures mainly result from thermal runaway reaction, which can be triggered by mechanical or electrical impact and also overheating of the battery. In order to reduce the risks of the thermal runaway and explosion of the lithium ion batteries they need to be equipped with venting mechanism relieving the excess pressure. The present project will be focused on developing of a mathematical model for ‘simulation of thermal runaway and pressure buld-up In a lithium ion battery, alding the design of a safety venting system, Project type: theoretical ‘Tools! software: Excel, Fortran (preferable) Recommended module(s): CENGGO3P Electrochemical Engineering and Power © with Dr Sergey Martynov © with Dr Paul Shearing and Dr Sergey Martynov CENGG099 MSc Research Project Descriptions 2017-2018 DR GEORGE MANos Roberts building, Room 208, x33810, g.manos@ucl.ac.uk Availabi Roberts 208, Tuesday 10 October, 1-2 pm 37. Plastic waste catalytic pyrolysis and co-pyrolysis Thermal and/or catalytic pyrolysis of plastic waste to gas and liquid products is the most promising method to be developed into a commercial polymer recycling process, whose products could be utilized as fuels or chemicals. In order to take advantage of economies of ‘scale, one of the industrialisation options of such a process is to copyrolyse plastic waste in current oil refineries and/or petrochemical plants with existing heavy oil fractions. Biomass pyrolysis on the other hand is one of the most important technology platforms for biofuel production. In order to improve the properties of the bio oil formed, copyrolysis with polymer, Which have higher hydrogen content and no oxygen, is a very promising method that could lead to a viable industrial process. In this project the student will use an existing experimental rig consisted of a semi-batch pyrex reactor to investigate polymer pyrolysis as well as copyrolysis with heavy oil fractions and biomass constituents. The experimental study will focus on coke formation and study of process factors like temperature, catalyst type. composition of reactants (polymer, biomass, heavy oil) as well as ratio of reactant to catalyst. ‘Software/Experimental; Experimental Pre-requisite module(s): Good academic standing 38, Chemical reaction software" inetic parameter estimation using DynoChem The knowledge of the rate of a chemical reaction is essential in Chemical Reactor Design. Chemical reaction kinetics deals with the rates of chemical processes. Usually, empirical or mechanistic (based on the reaction mechanism) kinetic models are developed in order to describe the reaction rate. These models contain kinetic parameters (kinetic constants) whose values have to be determined experimentally. In this project the student will use a recenty acquired software package for parameter estimation of reaction kinetic models. While familiarising with the software, the student will look for literature experimental data for various reactions which will be used in the parameter fitting study. Furthermore, for each reaction data the student will also look into optimal model selection. By formulating various Kinetic models, the student will use the software to identify the model whose fitted parameters provide the least deviation of calculated model values from the experimental values. The possibility of sensitivity analysis will be also explored. ‘Software/Experimental; Computational Pre-requisite module(s): Good academic standing * with Dr Mazaher Molaei-Chalchooghi, m.chslchooghi@ucl.sc.uk 3: CENGG099 MSc Research Project Descriptions 2017-2018 39. Study of coking from solid sources and coke removal using a GaPO, Crystal Microbalance (GCM) GCM is a mass sensing device with the ability to measure very small mass changes in real time and high temperatures and therefore ideal ‘0 follow coke formation. Using a newly developed experimental rig, the student of this project will study the coking behaviour of solid components (polymers/ heavy oil components like bitumen /biomass) deposited on the crystal. The applicatinn is relevant to the ail industry for the fouling of pipelines and process pines The project will also investigate the in situ removal of the coke under inert and/or oxidative atmospheres. ‘Software/Experimental: Experimental Pre-requisite module(s): Good academic standing CENGG099 MSc Research Project Descriptions 2017-2018 DR MASSIMILIANO MATERAZZI (FOR PROFESSOR PAOLA LETTIERI) Availability: Roberts 310, 28 September, 11:00-12:00 49. Segregation of lumps in a thermal denitration reactor (TDN) for spent nuclear fuel regeneration: an industrial case study ‘One of the key final steps in reprocessing spent nuclear fuel is the conversion of highly concentrated uranyl nitrate hexahydrate liquor (UNL) into uranium trioxide (UO3) powder by thermal decomposition using Thermal Denitration (TDN) reactors. As all industrial units for the fluidization of heterogeneous solids at high temperatures, such reactors could experience frequent problems with fluidisation quality of the UO3 powder bed. In particular, the TDN process has had long-standing issues with the formation of lumps that segregate toward the bottom of the reactor causing damages to the internals. This work will explore the mechanism of lumps formation and ways to mitigate the issue. To this end an extensive experimental ‘campaign will be conducted on a cold reproduction of the TDN using advanced techniques including high-power X-rays and pressure analysis. The project links with Industrial collaborators in the nuclear sector. Proiect type: experimental (with data processing capabilities) Tools/ software: Excel, Matlab, ImageJ Recommended module(s): Fluid particle systems 41. Waste-to-Fuels: analysis of syngas utilization for liquid fuel production The development of sustainable options to replace our dependence on fossil fuels for transportation has emerged as a paramount challenge in recent years. Demand for renewable fuels is growing, especially for commercial transport, such as heavy-road, aviation and marine for which a green-electric alternative is still missing. The proposed work examines the use of new WtF processes, focusing on the design and operation of the synthesis step. This is an adaptation of the well-established Fischer-Tropsch (FT) process which has been in ‘commercial operations for decades. Along with the high sensitivity to trace contaminants that are generated from waste, FT catalyst suffers from poor heatimass transfer due the highly- ‘exothermic reaction and the diffusion resistance inside the catalyst pores. While typical FT units are designed to avoid light hydrocarbons formation, this project will explore non-selective conditions that leads to a flexible product distribution, i.e. from BioSNG (C1-3) to light-distillate (up to C12), which can be marketed respectively as heavy-good and aviation fuels. The project links with existing industrial collaborations to implement research findings directly in a commercial context Project type: theoretical/experimental (to be discussed) Tools/ software: Excel, Aspen Plus 33 CENGG099 MSc Research Project Descriptions 2017-2018 42. Waste-to-Energy: Assessment of fluidization conditions for optimum waste conversion Current reactor design for waste treatment sees fluidised bed as the best candidate due to the ability to handle relatively coarse-chemically heterogeneous materials, and the possibility to retain some of the contaminants that would damage the catalytic process downstream. Despite the fact that extensive studies have been published on fluidised bed gasification of coal anid biomass, details on how different operational conditions affect syngas produced from waste are currently far less available. Previous studies have shown that, with high volatility (60%) and low ignition temperature (250-350 °C), waste material is prone to devolatise immediately after the injection into the reactor, making it more susceptible to tar formation and contaminants release when compared to other fuels, This project will focus on the effect of hydrodynamics on gasification and attrition of waste fuels; these two aspects are known to affect the release of particular poisonous contaminants from the gasifier, and are very fuel-specific, making the behavior of waste fuels much different from that of other fuels. With this respect, a systematic study will be undertaken to reveal the ‘mechanisms of devolatilzation of different types of waste and/or biomass when injected into fluidised beds. Mechanisms of waste devolatilization and char gasification will be studied in a laboratory-scale, fluidized bed reactor. Experiments will be performed to determine the effects of reactor temperature (400, 500, and 600°Ci, gas velocity, and particles size. Further to detailed analysis of gas and solid streams, this work will use a unique X-ray imaging facility which will allow for devolatilization characteristics within the fluid bed to be, for the first time, physically observed and quantified. Project type: experimental Recommended module(s): Fluid particle systems, Energy systems CENGG099 MSc Research Project Descriptions 2017-2018 DR Luca Mazel’? Availability Roberts 306C, 27 September, 12:00 pm — 1:00 pm 43. Numerical estimation of dispersion coefficients in bubbling fluidized beds ‘Computational fluid dynamics (CFD) is a powerful tool extensively used by researchers and industrialists to analyse the behaviour of complex systems, develop new technologies and improve existing ones. CFD allows solving numerically the equations that model reactive multicomponent and multiphase systems. This project aims to investigate, using CFD ‘modelling, the process of lateral solid mixing in fluidized beds and quantify the mixing rate by means of a numerical parameter referred to as ‘lateral dispersion coefficient’. This project is of industrial relevance, because knowing the rate at which solids mix is crucial in the design and ‘safe operation of large-scale fluidized beds, such as combustors and gasifiers. Project type: theoretical Tools/ software: CFD (Fluent), Excel Recommended module(s): Fluid-Particle Systems (desirable) 44, CFD modelling of segregating bubbling fluidized beds of bi powders isperse ‘Computational Fluid Dynamics (CFD) is a powerful tool extensively used by researchers and industrialists to analyse the behaviour of complex systems, develop new technologies and improve existing ones. CFD permits to solve numerically the equations that model reactive ‘multicomponent and/or muttiphase, systems. This project aims to investigate, using CFD ‘modelling, the behaviour of bubbling fluidized beds of bidisperse particles (particles of equal density but with two different sizes). Because of the size difference, particles tend to segregate, the large ones sinking and the small ones floating. In some industrial applications, 9. particle classifying, this phenomenon is desired, but in others (the majority) it is detrimental. This project aims to model particle segregation and investigate how this can be promoted or hindered. Project type: theoretical Tools! software: CFD (Fluent), Excel Recommended modules): Fluid-Particle Systems (desirable) * with Dr Mazaher Molaei-Chalchooghi 35 CENGG099 MSc Research Project Descriptions 2017-2018 45. CFD modelling of homogeneous fluidized beds of FCC catalysts ‘Computational Fluid Dynamics (CFD) is a powerful tool extensively used by researchers and industrialists to analyse the behaviour of complex systems, develop new technologies and improve existing ones. CFD permits to solve numerically the equations that model reactive ‘multicomponent and/or multiphase, systems. This project aims to investigate, using CFD ‘modelling, the behaviour of homogeneous fluidzed beds of FCC catalyst particles. Emphasis is laid on the role played by the cohesive forces that particles exert on one another. This project is of industrial relevance, because FCC catalysts, and more in general suspensions of The powders that can fluldize homogeneously, are used In several Industrial applications, such as the cracking of hydrocarbons. Project type: theoretical Tools/ software: CFD (Fluent), Excel Recommended module(s): Fluid-Particle Systems (desirable) CENGG099 MSc Research Project Descriptions 2017-2018 PROFESSOR LAZAROS PAPAGEORGIOU Availabi Roberts 314, Monday 9 October, 13:00-14:00 46. Computer-aided methods for data mining For complicated chemical process simulation, a single simulation run can require massive ‘computational cost of hours or even days, thus making it impossible to be comprehensively evaluated in feasible time or to be used easily for optimisation studies. Regression modelling is an engineering method to derive a simple and accurate algebraic model based on data from simulation or experiments so as to approximete the complicated true relationship between input and output variables. This project aims to develop a novel low complexity regression modelling methodology with mathematical programming optimisation techniques. Project type: computational Tools! software; GAMS Recommended module(s): Advanced Process Engineering (CENGGO13) 47. Optimal maintenance scheduling The trucks of the transportation company have to undergo maintenance of different types ranging from changing the oil to a complete engine overhaul. The time intervals between consecutive maintenance checks of each type are pre-described based on experience and information from the truck manufacturer. The trucks become idle if they are behind on the required maintenance. However, maintcnance is expensive and trucks should not be over- maintained. There are constraints on the number of trucks that are required to be active, and ‘capacity constraints at the single maintenance location. The problem needs to be solved over a 2-year time horizon on a weekly basis. The aim of this project is to develop an optimisation approach to schedule maintenance activities so that it minimises costs while making sure that trucks can be used. Project type: computational Tools/ software: GAMS Recommended module(s): Advanced Process Engineering (CENGGO13) 48. An optimisation approach for biomass supply chains Renewable energy is becoming increasingly important due to national and European climate targets together with energy security concems. Biomass constitutes a significant contributor of renewable energy This project aims at davanping a spatial modelling framework for the optimisation of biomass supply chains so as to satisfy energy demand at minimum total cost. The model will determine type and amount of energy crop per region, biomass flows between regions as well as locations and capacities of bioenergy plants addressing faimness issues between feedstock providers and bioenergy oroducers by investigating altemative game- theory approaches. Project type: computational Tools/ software: GAMS Recommended module(s): Advanced Process Engineering (CENGGO13) ar CENGG099 MSc Research Project Descriptions 2017-2018 DR MATTEO SALVALAGLIO Availability Please email m.salvalaglio@ucl.ac.uk to arrange an appointment. 49. Comparative assessment of approximations for the calculation of kinetic constants’® The project is motivated by the need to develop accurate approximations for kinetic constants, which can be used in microkinetic models for the simulation of e.g. catalytic processes and reactor performance metrics. The Arrhenius equation is the one commonly used to calculate such kinetic constants; however, estimating the pre-exponential (but also the activation energy) can be non-trivial. In this project, we will focus on the adsorption/desorption of O, and He on/from the Pt(111) and will run metadynamics simulations to estimate the relevant kinetic parameters directly, by sampling reactive trajectories. The underlying potential can be computed by the Density Functional based Tight Binding (DFTB) method, or by a reactive force-field (ReaxFF), for high efficiency. Once the rate constants of these adsorption/desorption processes have been estimated, we will compare them with values obiained from transition state theory (TST). We will investigate the effect of the harmonic approximation for the vibrational modes, consider including anharmonic effects, and also explore the possibility of explicitly treating soft modes as rotations or translations, as appropriate. These comparisons will yield guidelines for developing accurate and ‘computationally efficient approximations of kinetic constants, contributing to the development of high-fidelity first-principles based frameworks for modelling catalytic processes. Project type: theoretical, for more info contact m.salvalaalio@ucl.ac.uk ‘Software: the project is based on molecular simulations. The student will be guided in learning ‘molecular simulation techniques using open-source software (Gromacs, Lammps, Quantum Espresso, CP2K, Plumed). Analysis of the simulations will be carried out using Matlab. Recommended module(s): Molecular Thermodynamics 50, NaCl homogeneous nucleation rates from aqueous solution from enhanced sampling simulations ‘Computing nucleation rates in solution precipitation processes, explicitly accounting for the ‘molecular-level details is key to understand the production of organic crystals as well as the self-assembly of advanced functional materials. The efficient calculation of nucleation rates remains however one of the unsolved outstanding challenges in the field of molecular simulations. * co-supervised by Dr Michail Stamatakis CENGG099 MSc Research Project Descriptions 2017-2018 In this project we will apply a recently developed approach (Salvalaglio et al. JCP 2016) at the calculation of nucleation rates from small-scale molecular simulations to compute the nucleation rate of NaCI crystals in aqueous soution. Our approach will allow to simulate the nucleation process without formulating a-priori assumptions on the bulk structure or the shape of NaCl nuclei. We will compare and assess our results against recently published nucleation rates (Zimmerman et al. JACS 2015), obtained with the seeding method, which in contrast, heavily relies on the a-priori definition of the nudei bulk structure and shape. Project type: theoretical, more info at_httos//www.ucl.ac.uk/molecular-modelling/research, and/or through email contact (m.salvelaglio@ucl.ac.uk). ‘Software’ the project is based on molecular simulations. The student will be guided in learning molecular simulation techniques using open-source software (Gromacs, Plumed). Analysis of the simulations will be carried out using Matlab. Recommended module(s): Molecular Thermodynamics 51. Understanding the nucleation of coumarin and resorcinol from solution Polymorphism, namely the possibility that molecular crystals assemble in the solid phase in different crystal lattices, is ubiquitous in nature. The spatial arrangement of molecules is key in defining mechanical, physical, chemical, and functional properties of materials. Understanding the molecular details of the thermodynamics and mechanisms underlying polymorphism is therefore key to develop detailed, rational descriptions of many natural and industrial processes. Recently new polymorphs have been discovered for two well-known active pharmaceutical ingredients, coumarin and resorcinol. In this project we will apply enhanced samplirg simulations to investigate the nucleation of ‘coumarin and resorcinol from solution, with the aim of characterizing the thermodynamics of the process, identifying their nucleation mechanism, and compute their nucleation rate. Project type: theoretical, more info at httos’//\www.ucl.ac.uk/molecular-modelling/research, and/or through email contact (im.salvalaalio@uc.ac.uk). Software: the project is based on molecular simulations. The student will be guided in learning ‘molecular simulation techniques using open-source software (Gromacs, Plumed). Analysis of the simulations will be carried out using Matlab. Students will be also supported by a PhD student actively engaged in this research area. Recommended module(s): Molecular Thermodynamics 39 CENGG099 MSc Research Project Descriptions 2017-2018 DR PAUL SHEARING Availability Roberts 306, 5 October, 1-2 pm 52. Imaging flow in porous media using X-ray Tomography The transport of reactants in porous materials is key to a number of processes in energy conversion, catalysis and oil recovery. The rate of reactant transport is directly linked to the geometry of the pore structures. 3D x-ray computed tomography has the capability to map these microstructures revealing new insight into the complex morphology of a range of ‘materials. In this project you will use 3D x-ray imaging to explore the morphology of a range of porous materials, and use simulation tools in matlab to establish relationships between the porous microstructure and its effective transport properties. Project type: experimental and theoretical 53. Understanding degradation in Li-ion Batteries Lion batteries have transformed modern Iife through their ubiquitous application in consumer electronics, and promise to have an increasing role in our lives with applications as diverse as medical implants, grid scale storage and automotive power trains. The diversification in application for Li batteries presents significant opportunities, but as we move to increasingly demanding operating environments, there are significant risks mandating improvements to safety, durability and cost for successful commercialisation. In this project you will use a range of electrochemical methods to examine the capacity loss and rate behaviour of a range of commercial batteries, and apply microscopy tools to correlate this performance loss to changes in the electrode structures, Project type: experimental CENGG099 MSc Research Project Descriptions 2017-2018 PROFESSOR EVA SORENSEN Availability: Roberts 306A, Tuesday 10 October, 3 pm 54. An evaluation of reactive distillation technologies Distilation ic the most commonly used technique for separating liquid mixtures within the chemical industries despite being an energy and capital-intensive process. An attractive process integration option is to combine distillafion and reaction into a single unit. This project will consider the design and operation of reactive distillation, which, due to the interactions between reaction and separation, is a difficult process to design and operate. The key objective of the project is to consider the impact that a sub-optimal column design may have ‘on production failures such as off-spec products or incomplete conversion, and to develop mitigation strategies to resolve these. The study will include a comprehensive analysis of reasons for production failures (types of expected issues), mitigations solutions (e.g. process control based, additional stages or additional unit-ops), preventive methods (e.g. alternative designs that are easier to operate such as side- or pre-reactors), and integrated design, control and operation recommendations. Project type: theoretical Tools: Aspen Recommended modules/backaround: equivalent of CENGG26P 55. Development of a modelling framework for HPLC separations High-performance liquid chromatography (HPLC) is a technique used to separate, identify and quantify the components in a mixture. Each component interacts slightly differently with the adsorbent material, causing different flow rates for the different components and leading to the separation of the components as they flow through the HPLC column. Due to the characteristics of the adsorbent material used in most HPLC columns, and the complex interactions between the components and the adsorbent, it is currently not possible to predict the performance of a new separation without the need for extensive experimentation to determine key model parameters. The aim of this project is to consider the current literature available and to develop a model-, property- and data-based approach to model HPLC separation which can be used to optimise the adsorbent material as well as the operating strategy for HPLC separations. Project type: theoretical Tools: gPROMS or Matlab Recommended modules/backaround: equivalent of CENG207P, CENGGO1P CENGG099 MSc Research Project Descriptions 2017-2018 DR MICHAIL STAMATAKIS Availability Roberts 229, Wed 4 October, 14:00-15:00 In case the timesiot is not convenient, please email m stamatakis@uclac.uk to arrange for an appointment, 56, Developing a theoretical understanding of catalysis on single atom alloys In the quest for developing more active, stable and selective catalysts, materials such as alloys have emerged as highly promising. Single atom alloys (SAAs) constitute a special type of such materials, synthesised by combining a host metal with a dopant metal at such high dilutions that the dopant remains atomically dispersed. The dopant atoms therein are subject to electronic and geometric effects, giving rise to catalytic sites with unique properties, not exhibited by either component of the alloy in a pure state. This project aims at establishing a fundamental understanding of the interactions of key species of interest in practical catalysis with such sites. Descriptor-based models will thus be developed, to correlate adsorption strength for stable species and transition states with the electronic and geometric structure of the SAA, quantified by parameters such as the d-band centre, d-band filling, strain, and host ‘metal vacancy formation energy. The resulting models will be employed to make predictions about the reactivity of various SAAs towards catalytic reactions of interest, including alkene hydrogenations, C-C coupling, and CO. reduction. Project type: theoretical Tools/ software: first-principles code VASP (will lam how to use it as part ofthe project), Matlab Recommended module(s): CENG3003: Chemical Reaction Engineering, CENG 104P: Physical Chemistry 57. Catalytic hydro-deoxygenation pathways on Co-promoted MoS2 Biofuels derived from biomass contain a high amount of oxygenated compounds which have to be converted to hydrocarbons, in order to improve the properties of the fuel. Cobalt promoted two-dimensional MoS. single-sheets have been shown to exhibit high catalytic activity in hydro-deoxygenation (HDO) of oxygenated compounds such as 4-methyl-phenol (4MP). Previous research in our lab has demenstrated that Co facilitates the formation of S vacancies on the basal plane and strengthens the binding of 4MP on the catalyst. However, the mechanism of oxygen abstraction, water evolution, and vacancy regeneration is still unclear. This project will focus on the pathweys of HDO of 4MP on MoS.. The activation energies of the elementary steps of HDO will be computed on Co-promoted MoS., and ‘compared with those on pristine MoS... The will shed light on the catalytic kinetics of HDO on these materials. Project type: theoretical ‘Tools/ software: first-principles code VASP (will laa how to use it as part of the project), Matlab Recommended module(s): CENG3003: Chemical Reaction Engineering, CENG104P: Physical Chemistry a CENGG099 MSc Research Project Descriptions 2017-2018 58. Kinetic Monte Carlo modelling of methane activation and C-C coupling on single atom alloys ‘Shale and natural gas consist primarily of methane and have been proposed as “a bridge to a low-carbon future” according to the UK Energy Research Centre. Yet, converting methane to fuels or chemicals is challenging due to the exceptional stability of this molecule. Recent research from our lab has shown that a special type of bimetallic, the PU/Cu(111) single atom alloy, can activate (he C-H bond and perform C-C coupling towards higher hydrocarbons. This Project will elucidate the kinetics of such transformations on this material, using kinetic Monte Carlo (KMC) simulations. A KMC model will thus be built that will include CH, adsorption/desorption, dehydrogenations up to adsorbed C and H species, as well as C-C coupling up to C. species. Simulations at various operating conditions will demonstrate the effect on activity and selectivity, and identify the optimal conditions for maximising the desired products. Project type: theoretical Tools/ software: our in-house KMC code Zacros (will learn how to use it as part of the project), Matlab Recommended module(s): CENG3003: Chemical Reaction Engineering, CENG104P: Physical Chemistry a CENGG099 MSc Research Project Descriptions 2017-2018 PROFESSOR ALBERTO STRIOLO Roberts Building, room 210B Availability Roberts 210, Wed 4” October, 14:00 - 15:00 59. Effective stimulation of unconventional oil and gas reservoirs Unconventional oil and gas reservoirs, including shale plays are receiving attention in the press, and are becoming more and more important economically. The sound environmentally conscious deployment of these resources will probably fuel the world economy for several years to come. By optimising the production of these reservoirs we might be able to use water usage, limit the amount of chemicals used, and therefore reduce the environmental footprint of the operation. This project seeks to model the production of a sub-surface formation depending on the extent of hydraulic fracturing. The student will be trained using the software Nexus from Landmark. The student will be trained and will have the opportunity of collaborating with Halliburton. Project type: computational Tools/ software: Halliburton’s Nexus Recommended module(s): Good understanding of thermodynamics and transport phenomena is required. Enrolment in CENGGO2P is recommended. 60. Behaviour of anti-agglomerants at hydrate-oll interfaces Hydrates form when water, natural gas and oil are transported in pipelines, provided pressure and temperature fall within the hydrates-stable conditions. When hydrates form, it is possible that the pipelines get clogged, leading to a number of problems, including the rupture of the pipeline. The student will explore the various methods for managing hydrates in flow assurance problems, and will in particular rsearch the behaviour of antiagglomerants. These are surface-active compounds that prevent the agglomeration of small hydrates aggregates into large plugs. In this project we seek to quantify how the molecular features of the anti- agglomerants determine their effectiveness in real-world applications. While the project is entirely based on simulations, literature experimental data will be used for validation. Project type: computational Toals/ software: GROMACS Recommended module(s): Good understanding of thermodynamics and transport phenomena is required. Enrolment in CENGGO2P is recommended. The student is expected to use Fortran, Matlab, or C++ to complete this project. CENGG099 MSc Research Project Descriptions 2017-2018 61. Dislocation of natural gas from kerogen using CO2 In shale formations natural gas and sometimes high-molecular-weight hydrocarbons are found in narrow (as thin as ~ 1 nm or less) pores resent in kerogen, clays, and other minerals. However, these hydrocarbons are not very mobile, and large pores are created using hydraulic fracturing to enable the economical production of the well. The goal of this project is to understand whether it might be possible to enhance the mobility of the confined hydrocarbons using additives. Among other additives, one could think of carbon dioxide. Should it be possible to use CO2 to enhance the extraction of hydrocarbons, significant environmental and economical benefits might be reached. fundamental investigation focuscs on understanding the competitive adsorption of CO2 vs. natural gas within kerogen. Project type: computational Tools/ software: GROMACS Recommended module(s): Good understanding of thermodynamics and transport phenomena is required. Enrolment in CENGGO2P is recommended. The student is expected to use Fortran, Matlab, or C++ to complete this project. 62. Armored droplets: predicting unexpected shapes Pickering emulsions are obtained when solid particles, sometimes nano-patticles, adsorb at liquid-liquid interfaces. Depending on the partides properties, it is possible to stabilize water- in-oil or oil-in-water emulsions. Recent experimental data available in the literature, and others obtained by our collaborators, show that by shrinking a droplet covered by particles it is possible to create unexpected geometries, sometimes fractal. This project seeks to understand the molecular mechanisms respensible for such observations, using coarse- grained simulations, developed and tested in our group. The results will also help design new ‘materials. Project type: theoretical Tools! software: GROMACS Recommended module(s): Good understanding of thermodynamics and transport phenomena is required. Enrolment in CENGGO2P is recommended. The student is expected to use Fortran, Matlab, or C++ to complete this project. 63. The feasibility of urban mining in a metropolitan area such as London” Itis becoming increasingly difficult to source the metals we require in many of the electronics and other modem day products we manufacture. Many of these metals are increasingly scarce in the natural environment or are tightly controlled and highly priced. However, there is a continually growing stock in what we can refer to as anthropogenic realm; the environment and materials developed by humans. The process of extracting these metals and materials from secondary stocks is known as Urban Mining. © with Dr Alexander Norori-Mecormac 45 CENGG099 MSc Research Project Descriptions 2017-2018 Large cities such as London potentially offer up substantial stocks of various metals that could be recycled and reused in current manufacturing and construction. However, there has never been an assessment of what materials may be present, in what amount, and the feasibility of extracting them economically. This project will attempt to provide a first order estimate of the amount of potentially recoverable metals in dormant infrastructure in London, as well as some insight into the feasibility and cost of recovering them. Project type: theoretical Tools/ software: GIS software may prove useful. Recommended module(s): MSING001: Project Management may be useful. CENGG099 MSc Research Project Descriptions 2017-2018 DR JUNWANG TANG Availability Roberts 212A, 11 October, 3-4 pm 64, Synthesis of p-type graphitic carbon nitride semiconductor by doping strategies Graphitic carbon nitride is a great photocatalyst due to its thermal stability, low cost and appropriate band structure. It shows wonder‘ul photocatalytic activity in visible-light-driven water splitting, especially for hydrogen evoluton. However, graphitic carbon nitride is an n- type semiconductor, which in theory is not favourable for hydrogen evolution, especially when it is fabricated into a film. Changing the electronic structure of graphitic carbon nitride by doping can change from n-type feature to p-type feature, therefore significantly enhancing its photocatalytic performance. This project intends to use doping strategy to modify the electronic structure of graphitic carbon nitride and synthesize the p-type graphitic carbon nitride. The student will learn how to prepare semiconductors and characterise them by UV- Vis spectroscopy, XPS, XRD and TEM etc. Project type: Experimental ‘Recommended module(s): Inorganic chemistry/catalysis or nanomaterial 65. Photocatalytic Partial Oxidation of Methane by Single Atom (Pt/Pd) Supported on Polymer Based Photocatalysts The photocatalytic oxidation of methane is a typical artificial process for the direct conversion of methane to value added chemicals, such as ethylene etc. Methane activation is difficult due to its thermodynamic stability, which makes methane less reactive than nearly all of its products. The project aims to enhance the methane absorption and reduce its activation barrier by both single atom loading and polymer based photocatalysts. The photocatalytic yield, selectivity and efficiency of methane conversion will be investigated. The student will learn how to design and prepare polymer based semiconductors and load single atom Pt and Pd on these materials. Project type: Experimental Recommended module(s): Inorganic chemistry/catalysis or nanomaterial 66. Water treatment by TiO2 photocatalysis ‘One of the challenges confronting conventional water treatment technologies is the complete removal of persistent organic pollutants (POPs) like chlorophenols at low concentration. Photocatalysis as one of the advanced technologies is a cost efficient route, which utilizes ro CENGG099 MSc Research Project Descriptions 2017-2018 only solar energy, air and a suitable photocatalyst to mineralise POPs. This technology is particular useful for water treatment in developing countries as its low cost and robustness. ‘Among the semiconductor photocatalysts, titanium dioxide (TiO.) has been widely reported in this area, because it is highly photo-active, cheap, readily available, chemically stable, and non-toxic. However, it suffers from low efficiency. The project will work on modifying TiO2 in order to improve its light absorption and charge separation efficiency, in an attempt to achieve a very efficient catalyst for water treatment. Project type: Experimental Recommended module(s): Inoraanic chemistryicatalysis or nanomaterial CENGG099 MSc Research Project Descriptions 2017-2018 DR Fenc RYAN WANG Availability Roberts 202, 6" October, 2- 3pm 67. Biofuel production from cellulose derived C6-sugar Agricultural waste is one of the most important renewable eneryy sources on earth. China alone generates 1.3 billion tons of wastes (eg., straw and stalk) annually. Most of those wastes are burnt in the fields, which is a waste of energy and a source of air pollution. Bio- based cellulose, such as straw cellulose can be converted in to C6 sugar, a mature industrial process via enzyme catalysis. Sugar can be dehydrated to 5-hydroxymethylfurfural (HMF). a platform chemical that can be derived into many functional chemicals. For instance, HMF can bbe further reduced to 2,5-dimethylfuran (DMF), an alternative gasoline fuel that has an octane number of 119. This means that DMF will have very low risk of explosion in gasoline engines. Previously, we have achieved a wide temperature operation window from 110 °C to 140°C in the hydrogenolysis of 5-HMF using a Ru catalyst, with from 75% to 90% yield and above 98% selectivity of dimethyifuran, exceeding the best performed systems in the literature. Here the target of this project is to develop catalyst that efficiently converts C-6 sugar into 5-HMF in order to achieve the production of biofuels from cellulose derived products. A cascade process will be developed to perform the two reactions simultaneously. Therefore, any newly formed 5- HMF will be immediately converted into DMF, preventing the formation of side products. Straw C6 sugar HMF MF on octane number 119 enzyme 0 acid HO © metal °. a on depolymerization SX—/ty, dehydration Cascede process over bifunctional catalyst i Figure 1. The target of this project is to develop the cascade process from C6 sugar into DMF. The objectives are in the following: + Develop a polymer or carbon based catalyst for the conversion of fructose to HMF. + Combine the 5-HMF synthesis and DMF eynthesie into one single cascade process. The student is expected to have good understanding of inorganic/physical chemistry and good lab skill with an orientation into renewable eneray. Project type: experimental Recommended module(s): The candidate needs to be equipped with good lab skills 49 CENGG099 MSc Research Project Descriptions 2017-2018 68. Free standing carbon electrodes for supercapacitors The transition from fossil fuels to renewable eneray is one of the greatest paradigm shifts that ‘mankind will face in the 21" century. Efficient energy storage will be a driving force in this transition as it will solve the intermittency of green electricity and ensure grid reliability. Among the various types of energy storage systems available, supercapacitors hold the greatest promise because they offers both high energy density and high power density. In this project, we focus on supercapacitor with free-standing carbon electrodes. Such configuration will significantly reduce the weight of supercapacitors and promoting the capacitor performance. The free standing electrodes will be designed by combining commercial carbon fibre with highly porous carbon materials that are recently developed in our lab. The composite electrode will achieve high electron conductivity and large surface area, both of which are important for capacitor applications. In addition, MnO, nanostructures will be incorporated into the free standing electrode, which further stores electricity via redox reactions. The objects of this project are: ‘* Synthesis of porous carbon materials within the framework of commercial carbon fibre, forming a free standing electrode. * Loading of MnO2 nanostructures into the pore geometry of the carbon within the free standing electrode. * Electrochemical evaluation of the electrede in order to obtain the specific capacitances, rate performances and cycling stability The main innovation in this project is the unique combination of commercial carbon fibre and ‘our newly developed porous carbon materials. This will avoid the complicated electrode fabrication procedure and prevent the formation of dead volume in the device. We estimate that the project could be finished within 6 month. The student is expected to have good understanding of inorganic/physical chemistry and good lab skill. An orientation into electrochemistry and energy storage will be a plus. Project type: experimental Recommended module(s): The candidate needs to be equipped with good lab skills 69. Toward upscale production of cathode materials for Li-S batteries The transition from fossil fuels to renewable energy is one of the greatest paradigm shifts that ‘mankind will face in the 21" century. Efficient energy storage will be a driving force in this transition as it will solve the intermittency of green electricity and ensure grid reliability. Among the various types of energy storage systems available, lithium sulfur (Li-S) batteries hold the greatest promise because of their high energy density. However, current research on electric energy storage devices is materials-limited so the discovery of superior electrode materials is of paramount importance. Previously, we have developed the hollow carbon spheres (HCS) - ‘a novel type of carbon-based electrode material. Each sphere contains a hollow void and a ‘mesoporous carbon shell that creating a confined environment for the sulfur that prevents the dissolution of sulfur during charge-recharge cycles. so CENGG099 MSc Research Project Descriptions 2017-2018 1) LiSbatteyy Medusa head carbon Mesopore on Es agen Figure 4. The use of hollow carbon spheres are cathode materials for Li-S battery. ‘The HCS are syntheses in an all-dry method using chemical vapour deposition (CVD) and PTFE leaching. Towards the upscale producton of HCS, one needs to consider cheaper Tesources and processed in order to reduce the production cost. Collaborate with PV3 Technology, Ltd., a UK based company, we aim to develop a low cost synthetic approach of the production of HCS. This includes the use of methanol or industrial ethanol for the synthesis of silica, use of cheaper carbon source in CVD end the use of cheap leaching agent. tyovo arre “ leaching. Silica template _Silica@Fe-Carbon Hollow carbon sphers Figure 2. The two step synthesis of HCS. The objectives are in the following: + Develop a new synthesis method for silica template without using the duty-free ethanol. + Replace the ferrocene with naphthalene or other cheaper carbon source for the CVD process. + Develop the leaching process with NaOH or other abundant reagent. . Evaluate the electrochemical properties of HCS in Li-S batteries. The student is expected to have good understanding of inorganic/physical chemistry and good lab skill with an orientation into electrochemistry and energy storage. Project type: experimental Recommended module(s): The candidate needs to be equipped with good lab skills CENGG099 MSc Research Project Descriptions 2017-2018 DR OzGuR YAZAYDIN Availability Room 316, 2 October, 1-2 pm 70. Phase behaviour of COz-CH,-H20 mixtures under geologically relevant conditions The phase behaviour of CO2-CH4-H20 mixtures under geologically relevant conditions, e.g. at temperatures of 273 to 623 K and pressures of 0.1 to 200 MPa, is of immense importance to energy related applications; such as geolcgical sequestration of CO2 and hydrocarbon production enhancement. The purpose of this project is to evaluate different equations of state (EOS) to predict phase behaviour of systems which include of binary and temary mixtures of COrCHrH,0 molecules. The student is expected to make a literature survey and choose one ‘or more EOS based on available experimental data and develop a code which predicts phase behaviour of CO2-CH,-H,0 mixtures. Project type: Theoretical Tools/ software: Matlab or any programming language the student is comfortable with. Recommended module(s): none 71. Investigation of methane capture from coal mine ventilation air using molecular simulations Coal mine methane (CMM) is a general term for all methane released mainly during and after mining operations. CMM shows great variability in flow rate and composition. At @ typical gassy coal mine, ventilation air may contain 0.11% methane. Although ventilation air methane (VAM) from shafts of active mines contributes approximately 64% of worldwide methane emissions from underground coal mines, methane concentrations in the ventilation air are different for each mine. These varying concentrations impact the choice of potential capture and utilization technologies for VAM [1]. The aim of this project is to investigate the adsorptive capture of CMM with porous solids (e.g. zeolites) by means of molecular simulations. [1] Karacan et. al, international Journal of Coal Geology 86 (2011) 121-156. Project type: Theoretical Tools/ software: RASPA molecular simulation package (training will be provided) ‘Recommended module(s): CENGGO2P - Molecular Thermodynamics CENGG099 MSc Research Project Descriptions 2017-2018 72, Development of a software for membrane separations Membrane separations are widely used in food, pharmaceutical, purification and desalination industries. The objective of this study is to develop a code which can simulate separation of binary mixtures based on published models [1]. The student will need to establish equations of ‘mass, momentum and heat transfer, and couple them with kinetics and solve all of them numerically for the model bed. Good skills of programming and a strong background in transport phenomena, thermodynamics and mathematics are required. The student can use his/her choice of programming platform or language. The broader impact of this work will be to provide a platform for multi-scale modelling of transport across membranes where results from ‘molecular modelling can be integrated. [1] R. Krishna, J. Long, J. Phys. Chem. C 2011, 115, 12941-12950. Project type: Theoretical Tools/ software: Matlab or any programming language the student is comfortable with. Recommended module(s): none 33