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

Molecular Simulation

Volumn 42, Issue 2, 2016, Pages 81-101

  Dubbeldam, David ^a   Calero, Sofía ^b   Ellis, Donald E ^c   Snurr, Randall Q ^d  

^a UNIVERSITY OF AMSTERDAM   (Netherlands)

^b UNIVERSIDAD PABLO DE OLAVIDE   (Spain)

^c NORTHWESTERN UNIVERSITY   (United States)

^d Northwestern University   (United States)

Author keywords

adsorption; diffusion; molecular dynamics; molecular simulation; Monte Carlo; software

Indexed keywords

ADSORPTION; ADSORPTION ISOTHERMS; DIFFUSION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; NANOPORES; OPEN SOURCE SOFTWARE; PLASMA INTERACTIONS; POROUS MATERIALS; REACTION KINETICS;

CONFIGURATIONAL BIAS; EWALD SUMMATIONS; GNU GENERAL PUBLIC LICENSE; MOLECULAR SIMULATIONS; MULTIPLE COMPONENTS; NANO-POROUS MATERIALS; REACTION SYSTEM; STATE-OF-THE-ART ALGORITHMS;

COMPUTER SOFTWARE;

EID: 84942988620     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2015.1010082     Document Type: Article

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