TheMolSim group focuses on the development and application of molecular simulation techniques that enable us to explore exciting and novel molecular solutions to problems in chemical engineering and physical chemistry that are inaccessible experimentally. Because dependable molecular simulations rely on good interactional models, we investigateexisting models that identify the interactions essential to explain a given phenomenon, and develop new models as realistic as necessary tocompute the properties of the phenomenon.
Some problems we are able to shed light on include:
- What causes transmembrane proteins to aggregate?
- How do we design the best dewaxing catalysts?
- Why does a chain molecule diffuse in a nanoporous material with eight segments faster than one with twelve?
- If we increase the concentration of molecules in a zeolite, does the diffusion coefficient increase, decrease, or remain constant?
- What is the free energy of a ship-in-the bottle molecule?
- Does a dipolar-hard sphere fluid have a liquid phase?
