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
相关论文
共 50 条
  • [21] Prediction of Thermophysical Properties of Methane Based on Molecular Dynamics Simulations
    Zhang, Zhi
    Liu, Chao
    Li, Qi-Bin
    ASIAN JOURNAL OF CHEMISTRY, 2013, 25 (02) : 653 - 656
  • [22] Toward a linear scaling algorithm for use in ab initio molecular dynamics and QM/MM simulations.
    Iftimie, R
    Thomas, JW
    Tuckerman, ME
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 228 : U230 - U230
  • [23] Transport properties of dumbbell molecules by equilibrium molecular dynamics simulations
    Lee, SH
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2004, 25 (05) : 737 - 741
  • [24] EQUILIBRIUM PRESSURE OF LIQUID CONFINED IN NANOPORES USING MOLECULAR DYNAMICS SIMULATIONS
    Zou, An
    Maroo, Shalabh C.
    Gupta, Manish
    PROCEEDINGS OF THE ASME 2020 HEAT TRANSFER SUMMER CONFERENCE (HT2020), 2020,
  • [25] Accelerating rare events in ab initio molecular dynamics simulations.
    Rothlisberger, U
    VandeVondele, JHB
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2000, 219 : U325 - U325
  • [26] Examination of the ethanol/water interface using molecular dynamics simulations.
    Shields, RL
    Taylor, RS
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2000, 219 : U410 - U410
  • [27] Semiconductor nanostructure properties. Molecular Dynamic Simulations.
    Podolska, N. I.
    Zhmakin, A. I.
    15TH RUSSIAN YOUTH CONFERENCE ON PHYSICS AND ASTRONOMY (PHYSICA.SPB), 2013, 461
  • [28] Base excision repair of spiroiminodihydantoin stereoisomers: molecular dynamics simulations.
    Jia, Lei
    Shafirovich, Vladimir
    Shapiro, Robert
    Geacintov, Nicholas E.
    Broyde, Suse
    CANCER RESEARCH, 2006, 66 (08)
  • [29] Liquid phase and chiral adsorption in zeolites from molecular simulations.
    Chempath, S
    Clark, LA
    Mao, Y
    Low, J
    Snurr, RQ
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2001, 222 : U330 - U330
  • [30] Abasic DNA: New observations from molecular dynamics simulations.
    Barsky, D
    Foloppe, N
    MacKerell, AD
    Wilson, DM
    Calvin, ME
    BIOPHYSICAL JOURNAL, 2000, 78 (01) : 262A - 262A
12345