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Computational Physics (Computational) : Oral Atomistic Simulation of Di#usion of Hydrocarbons in

Summary: Computational Physics (Computational) : Oral
Atomistic Simulation of Di#usion of Hydrocarbons in
Carbon Nanotubes.
Tali Mutat 1 , Sheintuch Moshe 2 and Joan Adler 1
, 1 Department of Physics, Technion , 2 Department of Chemical Engineering,
(Submitted by Tali Mutat , Technion, talimu@tx.technion.ac.il)
As an important research direction in nanoscience and nanotechnology, carbon
nanotubes have aroused great interest, due to their unique structure and stability.
This project deals with the transport of hydrocarbons inside Single Wall Carbon
Nanotubes (SWCT), which can be imagined to be rolled up rectangular strips of
hexagonal graphite. We will present a simulation of di#usion of methane molecules
inside carbon nanotubes using the Dual Control Volume Grand Canonical Molec­
ular Dynamics (DCV­GCMD) method, in which a steady state chemical potential
gradient is applied over the tube that enables us to calculate the transport di#u­
sion coe#cients D t according to Fick's Law. The trajectory of the particles allows
the calculation of self di#usion coe#cients, D S , which are given by Einstein's rela­
tion. We used Equilibrium Molecular Dynamics (EMD) to determine D S of methane
molecules taking into account their tetrahedral structure, modeled using the Bond
Order Empirical Potential (Brenner potential).


Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology


Collections: Physics