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

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Integrator Nanoporous Adsorption Software Molecular dynamics Kinetic Monte Carlo Computer science Monte Carlo method Computational science Statistical physics Molecule Materials science Physical chemistry Chemistry Physics Computational chemistry Nanotechnology Mathematics Bandwidth (computing) Programming language Computer network Statistics Organic chemistry

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

YOU? · · 2015 · Open Access · · DOI: https://doi.org/10.1080/08927022.2015.1010082 · OA: W2084266203

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.