RASPA: Molecular Simulation Software for Adsorption and Diffusion in Flexible Nanoporous Materials

Table of Contents

Add a header to begin generating the table of contents

Introduction

RASPA is a software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials. The code implements the latest state-of-the-art algorithms for Molecular Dynamics and Monte Carlo in various ensembles including symplectic/measure-preserving integrators, Ewald summation, Configurational-Bias Monte Carlo, Continuous Fractional Component Monte Carlo, Reactive Monte Carlo, and Baker’s minimization. Applications of RASPA include computing coexistence properties, adsorption isotherms for single and multiple components, self- and collective diffusivities, reaction systems, and visualization.

After 10 years of development, the software is now released under the GNU General Public License in 2016 (D. Dubbeldam, S. Calero, D.E. Ellis, R.Q. Snurr, Mol. Simulat. 2016). The package is now in use by over 30 research groups and institutions, including groups at the University of Amsterdam, Delft University of Technology, Georgia Tech (Atlanta, USA), Northwestern University (Evanston, USA), Shell (Amsterdam), and CSIRO (Melbourne, Australia).

Credits: RASPA has been created by David Dubbeldam (University of Amsterdam, The Netherlands), Sofia Calero (Eindhoven Technical University, The Netherlands), Thijs Vlugt (Delft University of Technology, The Netherlands), and Randall Q. Snurr (Northwestern University, Evanston, USA).

The source code can be obtained from github https://github.com/iraspa/raspa2. RASPA is provided without any kind of support or warranty. It should be viewed as an educational research-code that could be useful for researchers working in the field. Note, there is no support for the code.