Comparative Study of Commonly Used Molecular Dynamics Force Fields for Modeling Organic Monolayers on Water

被引：25

作者：

Plazzer, Michael B. ^{[1
]}

Henry, David J. ^{[1
]}

Yiapanis, George ^{[1
]}

Yarovsky, Irene ^{[1
]}

机构：

[1] RMIT Univ, Sch Appl Sci, Melbourne, Vic 3001, Australia

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2011年 / 115卷 / 14期

关键词：

X-RAY-DIFFRACTION; ANGLE AUTOCORRELATION SPECTROSCOPY; SELF-ASSEMBLED MONOLAYERS; LANGMUIR MONOLAYERS; SIMULATIONS; OCTADECANOL; EVAPORATION; MECHANISM; FRICTION; VESICLE;

D O I：

10.1021/jp1116867

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：

This study compares the performance of the all-atom molecular dynamics force fields OPLS-AA and COMPASS, and the united-atom GROMOS96 ff53a6 force field, for organic monolayers at aqueous interfaces, as a function of surface density, temperature, and system size. Where possible, comparison with experimental data was undertaken and used to scrutinize the performance of each force field. We find close agreement between the all-atom force fields (OPLS and COMPASS) and experiment for the description of organic monolayers on water. However, the united-atom force field 53a6 tends to exhibit poorer agreement than the all-atom force fields.

引用

页码：3964 / 3971

页数：8

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