Eleven NanoHUB Simulation Tools Using RASPA Software to Demonstrate Classical Atomistic Simulations of Fluids and Nanoporous Materials

Abstract

Eleven interactive simulation tools were created on nanoHUB to help users learn how to perform classical atomistic simulations. These tools enable users to perform classical Monte Carlo and molecular dynamics simulations using RASPA software. These tools use comparatively small numbers of production cycles to keep the runtimes short, so that users will not be discouraged by long wait times to see results. Here, we show that these tools produce results of sufficient accuracy and reproducibility for learning purposes. The 11 tools developed were as follows: (1) calculation of the self-diffusion constant of gas molecules in metal-organic frameworks (MOFs), (2) gas adsorption in MOFs using the grand canonical ensemble, (3) Henry's coefficient calculator for gas molecules in MOFs and a zeolite, (4) adsorption of a gas mixture in a MOF, (5) self-diffusion of a gas mixture in a MOF, (6) void fraction calculation for several MOFs and zeolites, (7) surface area calculation for several MOFs and zeolites, (8) calculation of radial distribution function and self-diffusion constant for several pure gases, (9) energy distribution of adsorption sites using a probe molecule in MOFs, (10) molecular dynamics simulation of pure fluids in the NPT ensemble, and (11) gas adsorption in MOFs using the Gibbs ensemble.