DISCONTINUOUS MOLECULAR-DYNAMICS SIMULATION OF HYDROGEN-BONDING SYSTEMS

被引：19

作者：

LIU, JX ^{[1
]}

BOWMAN, TL ^{[1
]}

ELLIOTT, JR ^{[1
]}

机构：

[1] UNIV AKRON,DEPT CHEM ENGN,AKRON,OH 44325

来源：

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH | 1994年 / 33卷 / 04期

关键词：

D O I：

10.1021/ie00028a025

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

An efficient discontinuous molecular dynamics simulation algorithm is developed to simulate hydrogen-bonding systems. The efficiency of CPU time in the order of N 1092 N is stressed by comparisons to several other methods and algorithms. To evaluate this algorithm, special attention is given to the simulation of thermodynamic and transport properties as well as oligomer distribution of the hydrogen-bonding water system by use of DMD-1B and -4B site models. The results are compared to the results of Monte Carlo simulations and Wertheim's first-order theory. The overall agreement is satisfactory within a standard deviation.

引用

页码：957 / 964

页数：8

共 50 条

[1] GRAPHICS PRESENTATIONS AND ANALYSIS OF HYDROGEN-BONDING FROM MOLECULAR-DYNAMICS SIMULATION
SHIBATA, M
ZIELINSKI, TJ
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1993, 206 : 28 - COMP
[2] ON THE HYDROGEN-BONDING EFFECTS IN LIQUID METHANOL - A MOLECULAR-DYNAMICS SIMULATION STUDY
GUARDIA, E
SESE, G
PADRO, JA
[J]. JOURNAL OF MOLECULAR LIQUIDS, 1994, 62 : 1 - 16
[3] ANALYSIS OF HYDROGEN-BONDING AND STABILITY OF PROTEIN SECONDARY STRUCTURES IN MOLECULAR-DYNAMICS SIMULATION
VIJAYAKUMAR, S
VISHVESHWARA, S
RAVISHANKER, G
BEVERIDGE, DL
[J]. MODELING THE HYDROGEN BOND, 1994, 569 : 175 - 193
[4] COMPUTER-GRAPHICS PRESENTATIONS AND ANALYSIS OF HYDROGEN-BONDING FROM MOLECULAR-DYNAMICS SIMULATION
SHIBATA, M
ZIELINSKI, TJ
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1991, 202 : 112 - BIOL
[5] THE FLIP-FLOP HYDROGEN-BONDING PHENOMENON - MOLECULAR-DYNAMICS SIMULATION OF CRYSTALLINE BETA-CYCLODEXTRIN
KOEHLER, JEH
SAENGER, W
VANGUNSTEREN, WF
[J]. EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, 1988, 16 (03): : 153 - 168
[6] THE ROLE OF HYDROGEN-BONDING IN CARBOHYDRATES - MOLECULAR-DYNAMICS SIMULATIONS OF MALTOSE IN AQUEOUS-SOLUTION
BRADY, JW
SCHMIDT, RK
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (04): : 958 - 966
[7] Subsurface bonding of hydrogen in niobium: A molecular-dynamics study
Romero, AH
Schuller, IK
Ramirez, R
[J]. PHYSICAL REVIEW B, 1998, 58 (23): : 15904 - 15908
[8] WAVE VECTOR DEPENDENT DIELECTRIC-RELAXATION IN HYDROGEN-BONDING LIQUIDS - A MOLECULAR-DYNAMICS STUDY OF METHANOL
SKAF, MS
FONSECA, T
LADANYI, BM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (11): : 8929 - 8945
[9] Effect of Hydrogen-Bonding Interaction on the Arrangement and Dynamics of Water Confined in a Polyamide Membrane: A Molecular Dynamics Simulation
Zhang, Ning
Chen, Shaomin
Yang, Boyun
Huo, Jun
Zhang, Xiaopeng
Bao, Junjiang
Ruan, Xuehua
He, Gaohong
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2018, 122 (17): : 4719 - 4728
[10] Molecular-dynamics simulation of hydrogen diffusion in Pd
Evteev, AV
Ievlev, VM
Kosilov, AT
Prizhimov, AS
[J]. PHYSICS OF METALS AND METALLOGRAPHY, 2005, 100 (02): : 179 - 181

← 1 2 3 4 5 →