Molecular Simulation· 2015Q3
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
- 1,974citations
- Q3SCImago
- 2015year
Short summary
RASPA is a new, open-source software package designed for molecular simulations of adsorption and diffusion in flexible nanoporous materials.
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Key points
- Presents RASPA, a new software package for molecular simulations.
- Focuses on adsorption and diffusion in flexible nanoporous materials.
- Implements state-of-the-art algorithms for molecular dynamics and Monte Carlo.
- Includes advanced techniques such as configurational-bias MC and continuous fractional component MC.
- Demonstrated for computing coexistence properties, isotherms, diffusivities, and reaction systems.
AI-generated from the title and abstract; the full text is not read.
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.
The authors' abstract, as published at the source. Molecular Simulation, 2015 · DOI ↗
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Field: Inorganic Chemistry
Inorganic ChemistryChemistry