An Automated Script to Acquire Gas Uptake Data from Molecular Simulation of Metal Organic Frameworks

Abstract

Attention worldwide has been placed towards reducing the global carbon footprint. To this end the scientific community has been involved in improving many of the available methods of carbon capture and storage (CCS). CCS involves scrubbing flue gases of greenhouse gases and safely storing them deep underground. MOFs, a family of functionally tunable three dimensional nanoporous frameworks, have been shown to adsorb gases with great selectivity and capacity. Investigating these frameworks using computational simulations, although faster than in-lab synthetic methods, involves a tedious and meticulous input preparation process which is subject to human error. This thesis presents Dave's Occupancy Automation Package (DOAP),a software which provides a means to automatically determine the gas uptake of many three dimensional frameworks. By providing atomic coordinates for a unit simulation cell, the software acts to performs the necessary calculations to construct and execute a Grand Canonical Monte Carlo simulation, determining the gas uptake in a metal organic framework. Additionally an analysis of different convergence assessment tests for describing the end point of the GCMC simulation is presented.