Molecular Theory and Modeling



The primary focus of our research is to understand the properties of inhomogeneous fluids such as gases and electrolytes in porous materials, liquid water near various objects ranging from small solutes, proteins, to superhydrophobic surfaces, and polyelectrolytes or block copolymers in biological/synthetic complexes and nanocomposites. Recent interests have expanded to electronic systems or, more broadly speaking, inhomogeneous quantum fluids. Such properties are important not only for science, i.e., for better understanding of matter from a fundamental perspective, but also for a wide variety of engineering applications including energy production and storage, environmental protection, rational design and fabrication of new materials and pharmaceutics, and targeted drug delivery.

Our recent work spans a range of interdisciplinary topics including computational design of open framework materials for methane and hydrogen storage, the performance of supercapacitors in terms of the pore size and geometry of nanoporous electrodes, and the properties of confined ionic liquids or organic electrolytes, electrokinetics and ion transport in nanopores, replication and maturation of hepatitis B virus, ice formation at superhydrophobic surfaces, electronic behavior at finite temperature, and the fundamentals of chemical-bond formation.