RASPA
RASPA is a software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials. The code implements the latest state-of-the-art algorithms for molecular dynamics and Monte Carlo in various ensembles. Applications of RASPA include computing coexistence properties, adsorption isotherms for single and multiple components, self- and collective diffusivities, and visualization. RASPA is particularly efficient for gas adsorption in a wide variety of porous materials.
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Documentation
Publications
D. Dubbeldam, S. Calero, D.E. Ellis, and R.Q. Snurr, “RASPA: Molecular simulation software for adsorption and diffusion in flexible nanoporous materials,” Molec. Sim. 42, 81-101 (2016). DOI: 10.1080/08927022.2015.1010082
CCS Contributor(s)
Software Contributions Supported by CCS award
The Nanoporous Materials Genome Center (NMGC) team contributes to the development of RASPA.
Summary
RASPA is a software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials.