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Int. J. Mol. Sci. 2014, 15(7), 12714-12730; doi:10.3390/ijms150712714

Study on the Characteristics of Gas Molecular Mean Free Pathin Nanopores by Molecular Dynamics Simulations

1
School of Civil Engineering and Architecture, Chongqing University of Science and Technology, Chongqing 401331, China
2
School of Safety Engineering, Chongqing University of Science and Technology, Chongqing 401331, China
*
Author to whom correspondence should be addressed.
Received: 12 May 2014 / Revised: 2 July 2014 / Accepted: 7 July 2014 / Published: 18 July 2014
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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Abstract

This paper presents studies on the characteristics of gas molecular mean freepath in nanopores by molecular dynamics simulation. Our study results indicate that themean free path of all molecules in nanopores depend on both the radius of the nanoporeand the gas-solid interaction strength. Besides mean free path of all molecules in thenanopore, this paper highlights the gas molecular mean free path at different positions ofthe nanopore and the anisotropy of the gas molecular mean free path at nanopores. Themolecular mean free path varies with the molecule’s distance from the center of thenanopore. The least value of the mean free path occurs at the wall surface of the nanopore.The present paper found that the gas molecular mean free path is anisotropic when gas isconfined in nanopores. The radial gas molecular mean free path is much smaller than themean free path including all molecular collisions occuring in three directions. Our studyresults also indicate that when gas is confined in nanopores the gas molecule number densitydoes not affect the gas molecular mean free path in the same way as it does for the gas inunbounded space. These study results may bring new insights into understanding the gasflow’s characteristic at nanoscale. View Full-Text
Keywords: nanopore; gas molecular mean free path; Knudsen number; moleculardynamics simulation nanopore; gas molecular mean free path; Knudsen number; moleculardynamics simulation
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Liu, Q.; Cai, Z. Study on the Characteristics of Gas Molecular Mean Free Pathin Nanopores by Molecular Dynamics Simulations. Int. J. Mol. Sci. 2014, 15, 12714-12730.

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