Grad Students/Postdocs

My current projects are focusing on two parts: The first part is to develop methods of inserting and deleting complex molecules into condensed system. We have used the idea of fractional species to decrease the free energy penalty for inserting and deleting a whole molecule and thus improve the efficieny of the simulation. The interaction between the fractional species and the whole ones is scaled somewhat to smaller value. Each species is assigned an importance weighting factor to facilitate the transformation between different species. The importance weighing factor is tuned during equilibration to get a somewhat uniform occurrence for all the fractional species.

The second part is to apply the method to difficult problems, such as calculation of gas absorption into ionic liquid. Our primary simulations exhibit a higher solubility for gas absorption than the experiment. We got a Henry constant about two times smaller than the experiment.