Proceedings of the 4th International Conference on

Nanostructures (ICNS4)

12-14 March 2012, Kish Island, I.R. Iran

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Parallel DSMC simulation of Nano Cavity Structures

A. Mohammadzadeh, E. Roohi*, H. Niazmand Department of Mechanical Engineering, Faculty of Engineering, Ferdowsi University of Mashhad, Mashhad, 91775-1111, Iran *e.roohi@ferdowsi.um.ac.ir

A parallelization strategy is applied to the direct simulation Mont Carlo (DSMC) method to improve its efficiency in non-equilibrium regimes. In order to distribute the workload among the processors, we decomposed the physical domain into the subdomains. The message passing interface (MPI) library is used to transfer information between subdomains. We used an intelligent algorithm to specify the physical bounds of subdomains in order to result an equivalent computational time for each processor. The effects of domain splitting on the parallel speed up and the idling time of processors were studied. We then investigated a nano lid-driven cavity to investigate the effects of non-equilibrium on the rarefied flow behaviour. As the characteristic length of the driven cavity decreases non-equilibrium effects enlarges, which subsequently reduces the induced moment by the driven lid of the cavity. As a result the center of primary vortex moves toward the physical center of cavity geometry. It is seen that once the characteristic length of the cavity enters the nano scale the center of vortex location changes its trend and move away from the center of cavity. The Knudsen diffusion phenomenon which comes to the play when the frequency of molecule-surface collisions outweighs the intermolecular collision is hold responsible for this behavior. Keywords: Parallel DSMC; Nano cavity structures; Rarefied flow; Knudsen diffusion; Center of vortex MOD 032

A rigid body molecular dynamics model at base pair level is presented to investigate nanomechanical behaviour of DNA molecules. Interactions are considered to be harmonic and local and adjusted to stiffness matrices and equilibrium conformations which are obtained from experimental and all-atom molecular dynamics studies. The model can be used for long DNA double strands and long simulation time. Here we represent first results for AT alternative DNA molecule where we investigate the effect of intrinsic curvature and different parameterization methods on force-extension, bending, and twisting elasticity of DNA and compare some of our findings to the results of all-atom molecular dynamics simulation. Keywords: Coarse-grained molecular dynamics; DNA nanomechanics; Intrinsic curvature MOD 034

The Effect of Intraband Transitions on Optical Spectra of Chiral (5, 2) Carbon Nanotube
T. Movlarooy* Department of Physics, Shahrood University of Technology, Shahrood, Iran * web2_tayebeh.movlarooy@shahroodut.ac.ir

We present first principles calculations of the electronic structure and the linear optical properties of chiral (5, 2) carbon nanotube using the full potential of the linear augmented plane wave (FP-LAPW) method. All optical spectra have been calculated for both electric field polarizations, parallel and perpendicular to the tube axis. It is revealed that the optical spectra are anisotropic along these two polarizations. For the parallel polarization to the tube axis, adding the intraband transition contributions showed that the dielectric function has singularity at zero frequency, due to the screening effect in metallic tubes. Keywords: Electronic structure; Optical spectra; Density functional theory; (5, 2) CNT MOD 035

Study of Diffractive Order Coupling of Plasmonic Nanodisks Array under TM Incidence

A. Shahmansouri , B. Rashidian * a Institute for Nanoscience & NanoTechnology, Sharif University of Technology, Azadi Avenue, Tehran 14588-89694, Iran b Department of Electrical Engineering, Sharif University of Technology, Azadi Avenue, Tehran 11155-9363, Iran *rashidia@sharif.ir
a a, b

Ab initio Investigation of Uniaxial and Shear Strain of (7, 0) SWCNT: Deformation Potentials
K. Dehghania, A. Kazempoorb, G. Ansaripoura* a Department of Physics, Yazd University, Yazd, 89159-741, Iran b Nano Technology Centre, Shahedieh, Yazd Payame Noor University, Yazd, Iran *gansaripour@yazduni.ac.ir

In this paper the behaviour of an array of Au nanodisks on top of indium tin oxide (ITO)/Glass substrate is analyzed under transverse magnetic (TM) incidence, and compared to its transverse electric (TE) response. By comparing the response curve obtained through split field finite difference time domain method, with analytical grating formula, the diffractive coupling nature of this array is clearly demonstrated. Keywords: Plasmonics; Diffraction; Nanophotonics; Finite difference time domain

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MOD 033

Based on the density functional theory (DFT) we have investigated the electronic structure and deformation potential of strained single walled carbon nanotube (SWCNT) elongated and compressed along the longitudinal axis. We have shown that the band structure of strained SWCNT strongly dependent upon axial strain and it changes significantly showing strong coupling of electronic-lattice, whit a transition from semiconductor to metal is demonstrated. In the following we also addressed the variation of electronic properties due to the shear strained. Keywords: Strained; Carbon nanotube; Band structure MOD 036

Coarse-grained Molecular Dynamics Simulation of DNA Nanomechanics

A. Fathizadeha, M. R. Ejtehadib* a Institute for nanoscience and nanotechnology, Sharif University of Technology, Tehran, Iran b Department of physics, Sharif University of Technology, Tehran, Iran *ejtehadi@sharif.edu

Different Dependences for Length-diameter of Nanowires

M. Roozbehia*, P. Sangpourb

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Abstract Book |INST| Sharif University of Technology|