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RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials.
- Source :
-
Molecular Simulation . Jan2016, Vol. 42 Issue 2, p81-101. 21p. - Publication Year :
- 2016
-
Abstract
- 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. [ABSTRACT FROM PUBLISHER]
Details
- Language :
- English
- ISSN :
- 08927022
- Volume :
- 42
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- Molecular Simulation
- Publication Type :
- Academic Journal
- Accession number :
- 110120525
- Full Text :
- https://doi.org/10.1080/08927022.2015.1010082