Project #1

Due: October 20, 2018

Some Sobering Facts: Carbon sequestration (storage of CO 2) has been identified by the National
Academy of Engineering as one of 14 grand challenge problems of the 21 st century in efforts to curtail the
impact of CO2 from human activities on climate change. See http://www.engineeringchallenges.org/.
Obviously improved energy efficiency and reduction in consumption of carbon-based fuels play roles in
this but I am skeptical that consumption will actually go down. Countries like China and India are
industrializing at unprecedented rates and Africa and South America will follow. This means that roughly
two-thirds of the world’s population is engaged in industrialization with little concern about greenhouse
gases (GHG) and/or alternate sources of energy. Unfortunately, we (humans) will burn every last drop of
oil and every last chunk of coal on the planet regardless of the consequences. Therefore, mitigating GHG
by developing methods of carbon storage seems to be important for our (and other species) future on this
planet.

The innermost level of reservoir simulations for enhanced oil recovery (EOR) and/or geological and
deep-ocean sedimentary storage of CO 2 is a very important aspect of the overall simulation effort.
Here EOS are used for modeling and computational predictions of properties (e.g., density) and
phase behavior (i.e., stability and equilibrium) of CO 2-water, CO2-oil-water, CO2-NaCl-water, and
CO2-oil-NaCl-water mixtures. This first project focuses only on phase density modeling and
computations. To this end, please answer the following questions:

1) Write a computer program in any language you choose (MatLab, C+, Fortran, Maple, etc.) to
determine all density roots of the vDW, SRK and Peng-Robinson (PR) equations. For both equations
estimate the energy parameter (a) and the molecular co-volume (b) using appropriate expressions in
terms of critical properties.
2) Using three cubic EOS, calculate the densities of pure CO 2 and water at various conditions (sub
critical, critical and super critical regions)
3) Repeat the exercise with mixture of CO2-H2O for all the three regions and :
(i) Compare the numerical results for both EOS to the experimental data (literature search) by
answering the following:
a) How well does the EOS used predict (match) the experimental data. Compare calculated
and experimental data using a parity plot and also give statistics such as Average Absolute
Deviation (AAD %), minimum error, and maximum error.
b) In cases where the EOS model does a poor job of matching data, explain why the match is
poor. Be specific and scientific in your answer. Describe the non-ideality that you
encountered (fundamental chemistry, report on possible interactions).
(ii) Write a report of 5 pages or less summarizing your results and describing their significance.

 You are free to use any software (developed by your group) – please do not use any readily available internet tools or
commercial ones like ASPEN.

 Evidence of your effort must be attached with the project submission – Excel sheet / MATLAB code (debugged and
running) / C or C++ code (debugged and running)

 Please tabulate the density values (experimental) used for your comparisons along with the reference(s) from where you
have obtained them. Please

 You are free to choose the conditions at which you are evaluating the density roots, but it is advisable that the conditions
should be well spread out covering the regions like sub-critical, critical and super-critical zones

 Please report references from published journals ONLY and in the style : Chapman, W. G., Gubbins, K. E., Jackson, G., &
Radosz, M. (1989). SAFT: Equation-of-state solution model for associating fluids. Fluid Phase Equilibria, 52, 31-38.