VACUUMMS -- Free Volume in Porous Materials

0.0.0.0.1 VACUUMMS – Void Analysis Codes and Unix-like Utilities for Molecular Modeling and Simulation

0.1 VACUUMMS Project

Collaborators: University of Southern California Center For Advanced Research Computing (Frank T Willmore) University of Florida Department of Chemical Engineering (Janani Sampath)

Free Volume is essential for any molecular motion, whether localized thermal motion or transport through porous media. VACUUMMS is a set of computational tools designed to quantify aspects of free volume as well as capture insight through the generation of visual images. Notable tools include implementation of the Cavity Energetic Sizing Algorithm (CESA) which strongly correlates with experimental PALS (positron annihilation lifetime spectroscopy), a highly parallel implementation (FVI) of particle insertions at regularly spaced grid intervals to determine an energetically based image of free volume, and an algorithm for applying a variational approach to determining potential diffusion pathways through a simulated sample of material.