Structure and solvation forces in confined films: Linear and branched alkanes
Structure and solvation forces in confined films: Linear and branched alkanes
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受限薄膜中的结构和溶剂化力：直链和支链烷烃
DOI：
10.1063/1.473132
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发表时间：
1997
影响因子：
4.4
通讯作者：
U. Landman
中科院分区：
文献类型：
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作者：
Jianping Gao;W. Luedtke;U. Landman
用一种新的模拟密闭液体的大正则系综分子动力学方法研究了正十六烷和角鲨烷薄膜的平衡结构、溶剂化力和构象动力学。该方法将恒压模拟与计算单元相结合，计算单元包含固体表面以及彼此平衡的体积和受限液体区域。对于这两种分子液体，在不同宽度的封闭间隙中发现了封闭膜中的层状密度振荡。对于正十六烷直链液体，溶剂化力随间隙宽度的振荡更明显，表现出吸引区和排斥区，而对于支链烷烃，溶剂化力主要是排斥区，在间隙宽度较小的情况下，会发展出局部浅层吸引区。此外，在两种体系中，结构良好的层状构型之间的转换性质是不同的，其中n-十六进制…
Equilibrium structures, solvation forces, and conformational dynamics of thin confined films of n-hexadecane and squalane are investigated using a new grand canonical ensemble molecular dynamics method for simulations of confined liquids. The method combines constant pressure simulations with a computational cell containing solid surfaces and both bulk and confined liquid regions in equilibrium with each other. For both molecular liquids layered density oscillations in the confined films are found for various widths of the confining gap. The solvation force oscillations as a function of the gap width for the straight chain n-hexadecane liquid are more pronounced exhibiting attractive and repulsive regions, while for the branched alkane the solvation forces are mostly repulsive, with the development of shallow local attractive regions for small values of the gap width. Furthermore, the nature of the transitions between well-formed layered configurations is different in the two systems, with the n-hexadecan...
DOI：
--
发表时间：
2016
期刊：
影响因子：
--
作者：
顧文てい;井櫻勝吾;西久保綾佑;佐伯昭紀;Hitoshi Washizu
通讯作者：
Hitoshi Washizu