Graduation Year


Document Type




Degree Name

Doctor of Philosophy (Ph.D.)

Degree Granting Department


Major Professor

Brian Space, Ph.D.

Co-Major Professor

James Leahy, Ph.D.

Committee Member

Arjan van der Vaart, Ph.D.

Committee Member

Shengqian Ma, Ph.D.

Committee Member

Venkat Bhethanabotla, Ph.D.


Monte Carlo, gas sorption, metal-organic frameworks, molecular simulation, porous materials, quantum chemistry


The Space Research Group is a computational outfit, and so the work presented herein will reflect that. Much of our simulation code is developed in-house and so what follows is a small exploration of that development—although the physics underpinning our software development is never ignored for long. Following the programming centric work, the code and the physics are put to the test. The final chapter describes a scientific endeavor in which a new, robust force field has been validated. Indeed, the new potential has taken a first step in proving itself by making accurate predictions in what have historically found to be difficult circumstances for the typical potential model. Thus, in this work the entire computational research pipeline is documented—from coding up simulator features, to theory (where new models are developed and deployed), to the utilization of our software simulators, into which we have all poured our hearts and our sanity, so that perhaps, if we are lucky, we might learn something about the world.