RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
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DOI：
10.1080/08927022.2015.1010082
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发表时间：
2016-01-22
影响因子：
2.1
通讯作者：
Snurr, Randall Q.
中科院分区：
文献类型：
--
作者：
Dubbeldam, David;Calero, Sofia;Snurr, Randall Q.
介绍了一种模拟分子在柔性纳米多孔材料中吸附和扩散的新软件RASPA。该代码在各种系综中实现了最新的分子动力学和蒙特卡罗(MC)算法，包括保辛/保测积分器、Ewald求和、构型偏向MC、连续分数分量MC、反应性MC和贝克最小化。我们举例说明了RASPA在计算共存性质、单组分和多组分的吸附等温线、自扩散系数和集体扩散系数、反应体系和可视化方面的应用。该软件是根据GNU通用公共许可证发布的。
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.