Simulating the ultrathin layer structure of dichloromethane on a solid substrate by means of density functional theory and molecular dynamics

被引：1

作者：

Zubkov, V. V. ^{[1
]}

Komarov, P. V. ^{[1
,2
]}

机构：

[1] Tver State Univ, Tver 170100, Russia

[2] Russian Acad Sci, Inst Organoelemental Cpds, Moscow 119991, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 86卷 / 07期

基金：

俄罗斯基础研究基金会;

关键词：

density functional theory; molecular dynamic; thin films; adsorption; COMPUTER-SIMULATION; SOFT MATERIALS; HARD-SPHERES; ENERGY; NANOCOMPOSITES; POLYSTYRENE; SILICATES; MEMBRANES; COMPASS; FLUIDS;

D O I：

10.1134/S0036024412070357

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Calculations and a comparison analysis of the density profiles of an ultrathin layer of dichloromethane on three types of solid flat substrates are performed using the functional density and atomistic molecular dynamics approaches. The efficiency of using these techniques as mutually complementary ways of describing the structural properties of nanosized surface layers is demonstrated.

引用

页码：1109 / 1115

页数：7

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