Simulation Projects

Kinetic Monte Carlo Simulation of Propylene Epoxidation

Kinetic Monte Carlo simulations are being used to predict the reaction of propylene to propylene oxide using supported gold nanoparticles. The competition between adsorption/desorption and different reaction routes can be disentangled and used to guide catalyst design.

Nanoparticle Growth Kinetics

Kinetic Monte Carlo simulations are being used to predict the structural evoluation of metal nanoparticleson experimentally-relevant time scales.

Screening Imidazole-Based Solvents for Gas Separations

Molecular dynamics and Monte Carlo simulations are being used to predict the adsorption and selectivities of industrially-relevant gas mixtures. The electrostatic potential within the solvent void column can provide excellent guidance for selecting effective solvents.

Polymerization Enhancement with Ionic Liquids

Molecular dynamics simulations and quantum chemical calculations are being used to understand the polymerization enhancement of vinylimidazole with the addition of different ionic liquids.

Simulating the Molecular Driving Forces During Ligand-Directed Nanoparticle Growth

Biological buffer molecules (HEPES) are used to stabilize branched Au nanoparticles. High concentrations of HEPES self-assemble into bilayer structures and serve as a soft template.

Exfoliation of Two-Dimensional Materials

In order to develop large-scale routes for the synthesis of two-dimensional materials (Bi2Te3, MoS2, DN, etc.), ionic liquid based exfoliation processes are being explored. The underlying exfoliation mechanisms are being uncovered with molecular dynamics simulations, leading to the development of optimal solvent designs.

Funding for our research group has been generously been provided by:

  • National Science Foundation
  • Office of Naval Research
  • Department of Energy
  • Gulf of Mexico Research Initiative
  • ​American Chemical Society – Petroleum Research Fund