RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

被引：1507

作者：

Dubbeldam, David ^{[1
]}

Calero, Sofia ^{[2
]}

Ellis, Donald E. ^{[3
]}

Snurr, Randall Q. ^{[4
]}

机构：

[1] Univ Amsterdam, Vant Hoff Inst Mol Sci, NL-1098 XH Amsterdam, Netherlands

[2] Univ Pablo de Olavide, Dept Phys Chem & Nat Syst, Seville 41013, Spain

[3] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA

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

来源：

MOLECULAR SIMULATION | 2016年 / 42卷 / 02期

基金：

欧洲研究理事会; 美国国家科学基金会;

关键词：

molecular simulation; Monte Carlo; molecular dynamics; adsorption; diffusion; software; MONTE-CARLO SIMULATIONS; ORGANIC FRAMEWORK MATERIALS; CARBON-DIOXIDE ADSORPTION; UNITED-ATOM DESCRIPTION; PHASE-EQUILIBRIA; GIBBS ENSEMBLE; TRANSFERABLE POTENTIALS; DYNAMICS SIMULATIONS; ALKANE MIXTURES; XYLENE ISOMERS;

D O I：

10.1080/08927022.2015.1010082

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：

A new software package, RASPA, for simulating adsorption and diffusion of molecules in flexible nanoporous materials is presented. The code implements the latest state-of-the-art algorithms for molecular dynamics and Monte Carlo (MC) in various ensembles including symplectic/measure-preserving integrators, Ewald summation, configurational-bias MC, continuous fractional component MC, reactive MC and Baker's minimisation. We show example applications of RASPA in computing coexistence properties, adsorption isotherms for single and multiple components, self- and collective diffusivities, reaction systems and visualisation. The software is released under the GNU General Public License.

引用

页码：81 / 101

页数：21

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