Force field model and molecular dynamics simulation of polyynes

被引：3

作者：

Xie, Liqing ^{[1
]}

Yan, Liuming ^{[1
]}

Sun, Chao ^{[1
]}

Zhao, Xinluo ^{[2
,3
]}

机构：

[1] Shanghai Univ, Dept Chem, Coll Sci, Shanghai 200444, Peoples R China

[2] Shanghai Univ, Dept Phys, Coll Sci, Shanghai 200444, Peoples R China

[3] Shanghai Univ, Inst Low Dimens Carbons & Device Phys, Coll Sci, Shanghai 200444, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 997卷

基金：

美国国家科学基金会;

关键词：

Polyyne; 1-D carbon chains; Force field model; Molecular dynamics simulation; INTERMOLECULAR POTENTIAL FUNCTIONS; PHASE LASER-ABLATION; LIQUID METHANOL; CHAINS HC2NH; SPECTRA; RANGE;

D O I：

10.1016/j.comptc.2012.07.034

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：

The molecular force field model for polyynes is developed by fitting the empirical force field potential function into intermolecular interaction potentials of various configurations including side-by-side, parallel, crossover, and head-to-head configurations calculated using the Moller-Plesset perturbation theory at MP2/6-311C(d,p) level of theory. And the force field model is applied to the molecular dynamics simulation of polyyne-methanol mixture. The calculations reveal that the polyyne molecules aggregate in bundles, and hydrogen bonds are formed between the polyyne hydrogen and methanol oxygen. (c) 2012 Elsevier B.V. All rights reserved.

引用

页码：14 / 18

页数：5

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