This collection of tools uses RASPA software to perform classical molecular dynamics, Monte Carlo, and related simulations to investigate properties of fluids, nano-porous materials, and gas adsorption. These simulations use classical force fields to model interactions between atoms in materials. These tools are intended to help students learn the basics of classical atomistic simulations to compute vapor-liquid equilibrium, radial distribution functions, diffusion constants, adsorption isotherms, properties of pure fluids, and mixture properties using several different thermodynamic ensembles. Each simulation tool in this collection contains an interactive module that allows the student to select different input option. Each tool is accompanied by a concise slide presentation (pdf format) that summarizes the tool use and basic theory behind it; click on the "Supporting Docs" tab on the tool's homepage to access the slide presentation.
Please click on a link below to access the corresponding simulation tool:
The creation and programming of these tools is described in the following thesis:
Julian C. Umeh, "Development of Simulation Tools on Nanohub as Learning Modules," M.S. Thesis, New Mexico State University, December 2019. Major advisor: Thomas A. Manz
Thomas A Manz
06 Jun 2020