Research Interests

Canonical molecular dynamics simulations are performed to investigate behavior of single-chain and multiple-chain polyethylene glycol (PEG) contained within a cubic framework spanned by polyethylene (PE) Lennard-Jones chains. This simple model is first of its kind to study the chemical physics of polymer threaded organic frameworks which are materials with potential applications in catalysis and separation processes. Novel ion-exchange polyelectrolyte~metal organic framework (MOF) materials achieve both superior ion exchange kinetics and high ion selectivity. Direct detection of single ion motion in solution is beyond the ability of experimental techniques. Molecular dynamics simulations combined with umbrella sampling are used to explain the cation/anion exchange process occurred within polyelectrolyte~MOF. We use molecular dynamics simulations to screen the matching polyelectrolyte and MOF composites and to assist the following experimental material design.