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

David Dubbeldam*, Sofía Calero, Donald E. Ellis, Randall Q. Snurr

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

561 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)81-101
Number of pages21
JournalMolecular Simulation
Volume42
Issue number2
DOIs
StatePublished - Jan 22 2016

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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