Dr Stephen Burrows
MEng, MSc, PhD

 

Research Overview

Molecular dynamics methods, Force field development, Solid-solid phase transitions, Adsorption, Porous carbon

Interests

Molecular dynamics simulation of solid-solid phase transitions. We have benchmarked and optimized force fields which can reproduce solid-solid (crystal-rotator) phase transitions of alkanes. These transitions have similarities with the crystal-gel-liquid transitions in phospholipid membranes. Ongoing work involves simulation of surfactant crystalliazation at oil-water interfaces and its ability to induce rotator phases in the oil.

Analysis and prediction of X-ray diffraction spectra of rotator phases; Producing crystallographic information files (CIF) which can represent these disordered solid phases. This is done by representing the unit cell using a superposition of the possible molecular orientations - each of which corresponds to an energy minima. These files can be used to predict powder diffraction patterns for comparison to X-ray diffraction experiments. 

Generation of porous carbon via quenched molecular dynamics simulation. We are developing methods to control the pore size distribution of porous carbon structures generated using quenched molecular dynamics.  

Force field development - achieving accurate conformational energetics. During my PhD, I developed an extension to the TraPPE united-atom force field to support battery electrolyte solvents. Dihedral potentials were fit to multi-dimensional potential energy surfaces in order to reproduce experimental conformer populations.