(7hf) Molecular Modeling and Simulation for Energy, Environment and Life Science

My postdoctoral research in the group of Prof. A. Z. Panagiotopoulos at Princeton University has been focused on the design of molecular force fields for water, CO2 and electrolytes, as well as the development of algorithms for molecular dynamics simulations of interfacial wettability and nucleation phenomena. In particular, I have designed new polarizable force fields that substantially improve the accuracy of simulations relative to prior fixed-point charge force fields for thermodynamic (e.g. phase equilibrium) and transport properties (e.g. transport coefficient, viscosity) of water/CO2/electrolytes mixtures, which are crucial for CO2 geological sequestration process.[1,2] I also developed a novel free energy based algorithm in molecular dynamics simulations to study the wettability, i.e. contact angle, of heterogeneous fluid/solid systems. The algorithm can be used to obtain the contact angles of fluids (e.g. water, hydrocarbon) on both non-polar (e.g. Lennard-Jones) and polar (e.g. clay minerals) surfaces without using microscopic fluid droplet in simulations. In addition, in collaboration with Prof. Pablo Debenedetti, I have studied the homogeneous nucleation of NaCl in its supersaturated aqueous solutions, and I was able to obtain the nucleation rates directly from simulations without resorting to classical nucleation theory. During my PhD studies at University of Wyoming, I improved the statistical associating fluid theory using Monte Carlo simulations to predict the phase equilibria of natural gas hydrates under the inhibition of aqueous ionic liquid solutions.[3]

In the future, I plan to apply my expertise in molecular modeling and simulation to problems relevant for energy, environment and biophysics. First, I plan to develop advanced force fields in order to predict accurately both the thermodynamic (phase equilibrium) and kinetic (crystallization) properties of natural gas hydrate, which is a flow assurance challenge for oil & gas production, with the aim to help design novel low dosage kinetic gas hydrate inhibitors. Second, I plan to apply molecular dynamics simulations to study the heterogeneous nucleation and growth of nanoparticles (e.g. calcium carbonate, iron oxide) at mineral interfaces (e.g. quartz, clay, etc.), which is essential to understand the transport of aqueous species in underground aquifers. Third, I plan to develop coarse-grained molecular models for protein aggregation and assembly and apply these models with advanced free energy methods (e.g. umbrella sampling, metadynamics) to study the kinetics and pathways of protein self-assembly.

Teaching Interests:

My teaching interests include undergraduate and graduate level chemical thermodynamics, statistical mechanics, transport phenomena, molecular modeling and simulation methods, and scientific computing.

[1] Jiang, H.; Economou, I. G.; Panagiotopoulos, A. Z. Molecular Modeling of Thermodynamic and Transport Properties for CO2 and Aqueous Brines. Acc. Chem. Res., 2017, 50, 751.

[2] Jiang, H.; Economou, I. G.; Panagiotopoulos, A. Z. Phase Equilibria of Water/CO2 and Water/n-Alkane Mixtures from Polarizable Models. J. Phys. Chem. B 2017, 121, 1386.

[3] Jiang, H.; Adidharma, H. Thermodynamic Modeling of Aqueous Ionic Liquid Solutions and Prediction of Methane Hydrate Dissociation Conditions in the Presence of Ionic Liquid. Chem. Eng. Sci. 2013, 102, 24.