期刊
MOLECULAR SIMULATION
卷 42, 期 2, 页码 81-101出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2015.1010082
关键词
molecular simulation; Monte Carlo; molecular dynamics; adsorption; diffusion; software
资金
- Netherlands Research Council for Chemical Sciences (NWO/CW) through VIDI grant
- European Research Council through ERC [ERC-StG-279520]
- U.S. National Science Foundation [DMR-1308799]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1308799] Funding Source: National Science Foundation
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.
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