(364o) Polarizable Force Field Development and Molecular Dynamics Simulation for High Ionic Concentration Systems

My doctoral research covered a wide range of topics in energy recovery and storage systems utilizing equilibrium and non-equilibrium molecular dynamics (EMD, NEMD) and grand canonical Monte Carlo (GCMC) simulations with advanced sampling techniques. These investigations encompassed a wide range of subjects, including but not limited to fluid distribution and transport within nano-porous media, the properties of interfaces involving multiphase interfaces, the design of electrolytes for lithium-ion batteries, and the exploration of CO₂ geo-sequestration and its applications. Through these endeavors, especially in the realm of electrolyte design, I came to recognize the pivotal role of polarized forces in high ionic systems. Notably, there was a gap in transferable forcefields for such systems.

This propelled me to seek a postdoctoral position in Alexander MacKerell's Group, where I could learn and be trained in polarizable forcefield development. My current postdoctoral research focuses on the parametrization of the Drude polarizable (FF), particularly for ion-biomolecule systems. I employ a combination of molecular mechanics (MM) and quantum mechanical (QM) simulation methods, utilizing well-designed cost functions and optimization techniques such as Monte Carlo Simulated Annealing (MC/SA) and Bayesian optimization. Our new FF has significantly improved the accurate reproduction of thermodynamic properties, such as osmotic pressure, diffusion coefficient, and solvation-free energy, and provides a better description of ion-protein and ion-nucleic acid (DNA, RNA) interactions.

Before my immersion into computational research, I also assumed the role of an experimentalist during my master's studies. During this phase, I made contributions towards the advancement of mechanically resilient self-healing supra-molecular polymers. I gained foundational expertise in material sciences, polymer physics, chemical synthesis, and analysis. This experience notably expanded my outlook, a revelation that crystallized during engagements with experimentalists and computational chemists.

Summary Statement

• Experienced with both computational simulation (molecular mechanics and quantum mechanics) and basic experimental polymer physics (rheology, glass transition ).
• Strong programming skills with a set of programs developed for data analysis and fitting.
• Research Expertise in molecular modeling and data analysis with nine scientific journal articles publications as first author in internationally renowned journals in thermodynamics (g., Angew. Chem., J. Chem. Theory Comput., Langmuir, J. Phys. Chem., and Fuel etc.).
• Actively involved in and collaborated with experimental chemistry with publications as co-author in the top journals with high impact factors (g., Science, Angew. Chem.).
• Excellent presentation and communication skills, demonstrated by eleven presentations in international conferences, as well as serving as a teaching assistant and research mentor.
• Excellent academic performance (GPA 3.95/4.0) with a firm understanding of thermodynamics (A⁺) and statistical mechanics (A).