A reversible algorithm for Nose molecular dynamics simulations. Equilibrium properties of liquid methane

被引：3
|
作者：
Tchouar, N. [1 ]
Benyettou, M. [1 ]
Baghli, H. [1 ]
机构：
[1] USTO, Dept Chem, Fac Sci, Oran, Algeria
来源：
JOURNAL OF MOLECULAR LIQUIDS | 2007年 / 136卷 / 1-2期
关键词：
reversible reference system propagator algorithms; constraint molecular dynamics simulations; liquid methane; velocity autocorrelation function; mean square displacement;
D O I：
10.1016/j.molliq.2006.12.030
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 Trotter factorisation of the Liouville propagator is applied to derive reversible reference system propagator algorithms (RESPA). This strategy is used to treat constant temperature molecular dynamics simulations of liquid methane based on a Nose heat bath. It is shown how the RESPA method can be used to compute thermodynamics, structural and transport properties of liquid methane. The results reported in this paper are also compared to constraint molecular dynamics simulations, quantum methods and experimental data. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：5 / 10
页数：6
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