Research Experiences ---Study on surface reconstructions, surface evolution, adatom diffusion mechanism, thin-film and quantum dot growth with accelerated molecular dynamics (AMD) and kinetic Monte Carlo (kMC) simulations based on first principles density functional theory (DFT) calculations and analytical potential models. Systems: GaAs, InAs, and InxGa1-xAs. ---Programming and applications (adsorption isotherm, solvation pressure and pore size analysis, etc.) of non-local density functional theory (NLDFT) and quenched solid density functional theory (QSDFT). Systems: N2 and Ar adsorption in Carbon and Silica porous materials; CO2 and Methane(CH4) adsorption on coal; Polymer chains and electrolytes on solid surface. ---Fabrication and applications (pervaporation, nano-filtration and ultra-filtration, etc.) of composite polymer membranes; Mass & energy transfer and diffusion mechanism in membranes. Systems: Dimethyl carbonate/methanol separation; Gasoline desulfurization; Aromatic/aliphatic hydrocarbon separation; Water/ ethanol separation; PI, PVA, PES, PVDF and PPESK membranes; etc. ---Derivation and applications of analytical equation of states (EOSs) of fluids, electrolyte, protein and polymer solutions; Numerical solution of Ornstein-Zernike (OZ) integral equations. Systems:Protein (bovine serum albumin, lysozyme, or alpha-chymotrypsin) electrolyte solutions; Fluids with Yukawa potential; LIQUAC and LIFAC models for single- and mixed-solvent electrolyte systems; Pitzer and Li-Mather models for gases adsorption in electrolytes solution; Interaction between charged colloidal particles; Phase equilibrium of polymer/solvent/non-solvent mixture.
Biography Updated on 25 February 2013