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

2015/02/26 by David Dubbeldam, Sofı́a Calero, Sofía Calero +3 · 6 citations
Chemistry · Engineering · Materials Science · Mathematics · #Adsorption #Chemistry #Computational chemistry #Computational science #Computer science #Integrator #Kinetic Monte Carlo #Materials science #Mathematics #Mesoporous Materials and Catalysis #Molecular dynamics #Molecule #Monte Carlo method #Nanoporous #Nanotechnology #Phase Equilibria and Thermodynamics #Physical chemistry #Physics #Software #Statistical physics #Zeolite Catalysis and Synthesis

paper · pdf · doi:10.1080/08927022.2015.1010082

crossref issued 2015/02/26 · crossref published 2015/02/26 · crossref published-online 2015/02/26 · openalex publication_date 2015/02/26 · crossref created 2015/02/26 · crossref published-print 2016/01/22 · crossref deposited 2019/08/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05 · crossref indexed 2026/08/08

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.

Citations

• Monte Carlo Calculation of the Average Extension of Molecular Chains
• Very Large Breathing Effect in the First Nanoporous Chromium(III)-Based Solids: MIL-53 or CrIII(OH)·O2C−C6H4−CO2·HO2C−C6H4−CO2Hx·H2Oy

Cited by

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• Transferable and Extensible Machine Learning-Derived Atomic Charges for Modeling Hybrid Nanoporous Materials
• Sofía Calero [wikipedia]

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