We have been studying the physical proprties of various kinds of soft materials by combining the molecular simulation techniques and analytical theories. We focus not only the unique physical properties of specific soft materials, but also the common features of different soft matter systems. Our current research interests include self-assembly of nanometals and biomolecules, structural and dynamic properties of ionic liquids  and ionic liquid crystals, thermodynamics and statistical mechanics of soft materials, and coarse-graining methodology for molecular simulation.

Ionic liquids are not only the perspective widely-applied materials in chemistry and chemical engineering, but also typical complex fluids. After the discovery of nanoscale spatial heterogeneity in ionic liquids,we have also studied the structural and dynamic properties of ionic liquids under an external electric field as well as the intrinsic electric field in ionic liquids. Now along with experimentalists, we focus on the structural and dynamic properties of ionic liquid crystals. From the aspect of soft-matter theory, based on our knowledge of ionic liquids, we hope to develop a new framework for complex fluids, especially glassy states.

Metal nanoparticles can self-assemble into ordered structures in a solution. By combining the abstract model based on the diffusion limited aggregation (DLA) theory and coarse-grained molecular dynamics simulations, we try to reveal the necessary conditions and microscopic mechanisms for soft matter self-assembly.

By multiscale molecular simulations, we try to reveal the microscopic mechanism of peptide self-assembly and find the relationship between the mesoscopic morphology and microscopic molecular structures and interactions. Based on this, we will develop a theoretical and computational methodogy to predict the self-assembled morphology of a given peptide molecule.

Soft materials exhibit abundent phases and functions because they work under the thermodynamic conditions when their entropy (thermal fluctions) and enthalpy (interactions) are roughly balanced. We have been using thermodynamic and statistical mechnical theories and our knowledge of specific soft materials to quantify the essence of entropy-enthalpy balance widely exists in soft materials.

At the molecular level, coarse-graining methodologies treat several atoms as one coarse-grained site and perform molecular simulations with the coarse-grained force fields. We currently need the coarse-grained model suitable for study the self-assembly of nanometals and peptides.