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Computational Studies of Molecular Diffusion through Carbon Nanotube Based Membranes

Susan B. Sinnott1, Zugang Mao,2, Ki-Ho Lee

Corresponding author, University of Florida, Deptarment of Materials Science and Engineering, Gainesville, Florida 32611-6400,
Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208

Computer Modeling in Engineering & Sciences 2002, 3(5), 575-588.


Nanofluidics is an area that has been under study for some time in zeolites and ideal nanoporous systems. Computational studies of the behavior of molecules in nanoporous structures have played an important role in understanding this phenomenon as experimental studies of molecular behavior in nanometer-scale pores are difficult to perform. In this paper computational work to study molecular motion and the separation of molecular mixtures in carbon nanotube systems is reported. The systems examined include organic molecules, such as CH4, C2H6, n-C4H10, and i-C4H10, and inorganic molecules, such as CO2. The interatomic forces in the molecular dynamics simulations are calculated using a classical reactive empirical bond-order hydrocarbon potential coupled to Lennard-Jones and Coulombic potentials. Molecules moving at thermal velocities corresponding to 300 K are predicted to diffuse from areas of high density to areas of low density through the nanotubes. The simulations indicate how the structure and size of the molecules and the nanotubes influence molecular diffusion through the nanotubes and the separation of the molecular mixtures.

Cite This Article

Sinnott, S. B., Mao,, Z., Lee, K. (2002). Computational Studies of Molecular Diffusion through Carbon Nanotube Based Membranes. CMES-Computer Modeling in Engineering & Sciences, 3(5), 575–588.

This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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