Experiences with the publicly available multipurpose simulation code, Music

被引：32

作者：

Chempath, Shaji ^{[1
]}

Dueren, Tina ^{[2
]}

Sarkisov, Lev ^{[2
]}

Snurr, Randall Q. ^{[3
]}

机构：

[1] ExxonMobil Upstream Res Co, Houston, TX 77252 USA

[2] Univ Edinburgh, Sch Engn, Inst Mat & Proc, Edinburgh EH9 3JL, Midlothian, Scotland

[3] Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

来源：

MOLECULAR SIMULATION | 2013年 / 39卷 / 14-15期

关键词：

Monte Carlo; zeolites; metal-organic frameworks; LIQUID-PHASE ADSORPTION; MOLECULAR-DYNAMICS; BINARY-MIXTURES; N-ALKANES; COMPUTER-SIMULATION; METHANE ADSORPTION; BINDING-ENERGIES; HYDROGEN STORAGE; WATER-ADSORPTION; ATOMISTIC MODELS;

D O I：

10.1080/08927022.2013.819103

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：

It has been 10years since the original publication that presented Music, a multipurpose simulation code, written in Fortran 90. Since then, the code has been downloaded over 350 times and used in over 100 publications. In this study, we summarise the philosophy behind Music, its features and capabilities, and review some recent applications of the code to problems ranging from adsorption in porous materials to tribology and free energy analysis. We also reflect upon our experiences with having a computer simulation code available to the public and highlight some current needs in the development of flexible, versatile and well-documented software for Monte Carlo simulations.

引用

收藏

页码：1195 / 1204

页数：10

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