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首页> 外文期刊>International Journal of Molecular Sciences >Study on the Characteristics of Gas Molecular Mean Free Path in Nanopores by Molecular Dynamics Simulations
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Study on the Characteristics of Gas Molecular Mean Free Path in Nanopores by Molecular Dynamics Simulations

机译：分子动力学模拟研究纳米孔中气体分子平均自由程的特征

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This paper presents studies on the characteristics of gas molecular mean free path in nanopores by molecular dynamics simulation. Our study results indicate that the mean free path of all molecules in nanopores depend on both the radius of the nanopore and the gas-solid interaction strength. Besides mean free path of all molecules in the nanopore, this paper highlights the gas molecular mean free path at different positions of the nanopore and the anisotropy of the gas molecular mean free path at nanopores. The molecular mean free path varies with the molecule’s distance from the center of the nanopore. 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 is confined in nanopores. The radial gas molecular mean free path is much smaller than the mean free path including all molecular collisions occuring in three directions. Our study results also indicate that when gas is confined in nanopores the gas molecule number density does not affect the gas molecular mean free path in the same way as it does for the gas in unbounded space. These study results may bring new insights into understanding the gas flow’s characteristic at nanoscale.
机译：本文通过分子动力学模拟研究了纳米孔中气体分子平均自由程的特性。我们的研究结果表明，纳米孔中所有分子的平均自由程取决于纳米孔的半径和气固相互作用强度。除了纳米孔中所有分子的平均自由程之外，本文还重点介绍了纳米孔不同位置处的气体分子平均自由程以及纳米孔中气体分子平均自由程的各向异性。分子平均自由程随分子距纳米孔中心的距离而变化。平均自由程的最小值出现在纳米孔的壁表面。本文发现，当气体被限制在纳米孔中时，气体分子平均自由程是各向异性的。径向气体分子平均自由程远小于包括在三个方向上发生的所有分子碰撞的平均自由程。我们的研究结果还表明，当气体被限制在纳米孔中时，气体分子数密度不会像对无边界空间中的气体那样影响气体分子平均自由程。这些研究结果可能会为了解纳米级气流的特征带来新的见解。

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