iRASPA is a visualization package (with editing capabilities) aimed at material science. Examples of materials are metals, metal-oxides, ceramics, biomaterials, zeolites, clays, and metal-organic frameworks. iRASPA is exclusively for macOS and as such can leverage the latest visualization technologies with stunning performance. iRASPA extensively utilizes GPU computing. For example, void-fractions and surface areas can be computed in a fraction of a second for small/medium structures and in a few seconds for very large unit cells. It can handle large structures (hundreds of thousands of atoms), including ambient occlusion, with high frame rates.
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 (University Pablo de Olavide, Sevilla, Spain), Thijs Vlugt (Delft University of Technology, The Netherlands), and Randall Q. Snurr (Northwestern University, Evanston, USA).
David Dubbeldam was born in Krimpen a/d Lek. He received a BSE and PhD from the University of Amsterdam, in computer science and computational chemistry, respectively. He completed his graduate work under the direction of Prof. Dr. Ir. B. Smit and worked with Prof. R.Q. Snurr during his post-doctoral study. Currently, he works as assistant professor and VIDI laureate at the University of Amsterdam in the computational chemistry group. In 2011, he received the prestigious NWO VIDI grant (1 million euros) for a 5 year period to start up a group working on design and modeling of metal-organic frameworks. His group has developed the simulation code RASPA (a Monte-Carlo, Molecular Dynamics, and optimization code) and the macOS visualization app iRASPA.
My research focuses broadly on the design and modeling of next-generation multifunctional, porous materials with molecule-specific properties for adsorption applications. Target applications include adsorption separations, air purification, carbon dioxide capture, energy storage, chemical sensing, and catalysis. I focus on developing new improved materials but also on elucidating the physical processes at the molecular level. Force field and method development are important aspects to make the simulations efficient, reliable, and predictive.