Nano-segregation and proton transport of polyelectrolyte membranes
Self-assembly and interfacial phenomena of surfactants
Nucleation and transport of gas hydrates
Molecular modeling of polymeric and biomolecular systems
Research in multiscale thermodynamics lab is for environmental sustainability. Through studying morphology and transport of nano-segregated polyelectrolytes, we can find suitable low cost fuel cell membranes, and therefore make renewable energy more affordable. Through studying interfacial phenomena and micellization of surfactants, we can design more eco-friendly personal care products without compromising their performance. Through studying dynamics of gas hydrates, we can explore more opportunities for cleaner energy sources and greenhouse gas reduction.
The key for solving these cutting-edge problems is the manipulation of their underlying thermodynamics. However, such research is complicated and time-consuming which needs to be accelerated by computational modeling. My current focus is to establish a systematic framework which not only quantitatively predicts the macroscopic properties, but also provides explanations for experimental observations from microscopic aspects. Thermodynamic modeling in multiple scales is required for this purpose, including quantum chemical calculations, molecular dynamics simulation, Monte Carlo simulation, coarse grained simulation, classical and statistical thermodynamics; these methods are applied or combined for different scenarios.