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在石墨片之间的薄氙气层中的碰撞诱导光散射-MD 研究。

Collision-induced light scattering in a thin xenon layer between graphite slabs - MD study.

机构信息

Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland.

Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Aug 14;129:594-600. doi: 10.1016/j.saa.2014.03.101. Epub 2014 Apr 4.

Abstract

The collision-induced light scattering many-body correlation functions and their spectra in thin xenon layer located between two parallel graphite slabs have been investigated by molecular dynamics computer simulations. The results have been obtained at three different distances (densities) between graphite slabs. Our simulations show the increased intensity of the interaction-induced light scattering spectra at low frequencies for xenon atoms in confined space, in comparison to the bulk xenon sample. Moreover, we show substantial dependence of the interaction-induced light scattering correlation functions of xenon on the distances between graphite slabs. The dynamics of xenon atoms in a confined space was also investigated by calculating the mean square displacement functions and related diffusion coefficients. The structural property of confined xenon layer was studied by calculating the density profile, perpendicular to the graphite slabs. Building of a fluid phase of xenon in the innermost part of the slot was observed. The nonlinear dependence of xenon diffusion coefficient on the separation distance between graphite slabs has been found.

摘要

利用分子动力学计算机模拟研究了位于两个平行石墨片之间的薄氙气层中的碰撞诱导光散射多体相关函数及其光谱。在三种不同的石墨片之间的距离(密度)下得到了结果。我们的模拟显示,与体相氙气样品相比,在受限空间中氙原子的相互作用诱导光散射光谱在低频下的强度增加。此外,我们还表明,相互作用诱导的光散射相关函数对石墨片之间的距离有很大的依赖性。通过计算均方位移函数和相关扩散系数,还研究了受限空间中氙气原子的动力学。通过计算垂直于石墨片的密度分布来研究受限氙气层的结构特性。观察到在狭缝的最内层形成了氙气的流体相。发现氙气扩散系数与石墨片之间的分离距离呈非线性关系。

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