My research focuses on the adsorption capabilities of porous materials, more specifically in the relationships between the properties/features of porous materials and the resultant adsorption behavior. Adsorbent materials have a wide range of actual and potential application, including gas storage, carbon capture, mitigation of environmental pollutants, and pharmaceutical drug delivery. Furthermore, porous adsorbent materials are interesting from a fundamental point of view in that the thermodynamics of guest adsorbate species differ dramatically from their bulk, unconfined, behavior and may show widely-varying thermodynamics in confinement depending on the nature of the adsorbate molecule. The main tool I use for this research is flat-histogram Monte Carlo simulation, which allows for efficient simulation of equilibrium states for both bulk and confined fluids and yields extra information, including macrostate distributions, free energies, and thermodynamic stability limits, that are typically difficult to obtain using standard Monte Carlo simulation.
Standard Reference Data Products
NIST Standard Reference Simulation Website - SRD-173
NIST/ARPA-E Database of Novel and Emerging Adsorbent Materials - SRD-205
"Predicting gas adsorption in complex microporous and mesoporous materials using a new density functional theory of finely discretized lattice fluids"
"Structure, thermodynamics, and solubility in tetromino fluids"
"On the line tension of curved boundary layers. I. Boundary thermodynamics"
"Extension of scaled particle theory to inhomogeneous hard particle fluids. IV. Cavity growth at any distance relative to a planar hard wall"