Computational Scientist
Graduate Research Assisstant
Dave C. Swalm School of Chemical Engineering & Center for Advanced Vehicular Systems
Mississippi State University, Mississippi State, MS, 39762
Current Work
My current work involves modeling condensed phase catalysis in Lewis acid zeolites invesigating how different solvents interact with either by adsorbtion or dissociation and diffuse around the active sites. I also am actively developing a Python library that integrates Monte Carlo subroutines in the Atomic Simulation Environment. Both projects are expected to have manuscripts submitted in the coming months.
Education
- Ph.D. Chemical Engineering | Mississippi State University (Expected August 2025)
- M.S. Chemical Engineering | Mississippi State University (May 2022)
- B.S. Chemical Engineering with a Computer Science Minor | Mississippi State University (May 2020)
Publications
- Nature of molybdenum carbide surfaces for catalytic hydrogen dissociation using machine-learned potentials: an ensemble-averaged perspective
- Solvent structure and dynamics over Brønsted acid MWW zeolite nanosheets
- Insights into Sorption and Molecular Transport of Aqueous Glucose into Zeolite Nanopores
- Solvation effect on binding modes of model lignin dimer compounds on MWW 2D-zeolite
- Direct synthesis of furfuryl alcohol from furfural: catalytic performance of monometallic and bimetallic Mo and Ru phosphides
Molecular Simulation Skills
| Method | Software |
|---|---|
| Ab initio Molecular Dynamics | CP2K |
| Quantum Chemistry | Gaussian16 |
| Periodic Density Funcitonal Theory | VASP |
| Classical Molecular Dynamics | LAMMPS |
| Classical Monte Carlo | Cassandra |
| Workflow Tools | ASE and MoSDeF |
| MLIP Development | MACE, FLARE, NequIP, Allegro |
| Reactive MD with MLIPs | ASE and LAMMPS |
| Visualization | VMD |
Programming Experience
- Fluent in Python
- Experience with C++ and Modern Fortran
- Proficient in Linux
Contact
- Personal Email (Preferred)
- School Email
- Github
- Google Scholar