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

2015; Taylor & Francis; Volume: 42; Issue: 2 Linguagem: Inglês

10.1080/08927022.2015.1010082

1029-0435

David Dubbeldam, Sofı́a Calero, D. E. Ellis, Randall Q. Snurr,

Mesoporous Materials and Catalysis

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.