(4cd) Developing and Utilizing Computational Methods for High Ionic Concentration Systems

High ionic concentration systems are common in both biomedical and industrial applications. For example, ion binding to proteins and nucleic acids leads to high ionic concentrations in the local environment. In energy recovery systems, such as those found in reservoir conditions, salt concentration in brine can be up to 30 w.t.%. Energy storage systems, like lithium-ion batteries, require high ionic concentrations for optimal performance. My research focuses on developing a polarizable force field (FF) and applying it to complex high ionic concentration systems using molecular dynamics (MD) simulations.

My doctoral research covered a wide range of topics in energy recovery and storage systems. This includes designing electrolytes for long-lasting lithium-ion batteries, investigating shale fluid distribution and transport within nano-porous materials, examining the impact of ion valency and salinity on surfactant efficacy at oil-water interfaces, and exploring CO2 geo-sequestration and its use in enhanced oil recovery. Through these works, I recognized the crucial role of polarizable forces in high ionic concentration systems. Conventional additive FFs, which average the effects of electronic polarizability, often fail to capture the electronic response in heterogeneous environments. This heterogeneity, leading to high local ionic concentrations, is common in biomedical and industrial applications. Polarizable FFs can effectively address this issue, but there is a notable gap in the availability of transferable force fields for these systems.

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. 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.

In my future career, I aim to use the skills I have gained to develop and apply polarizable FFs in complex systems with high ionic concentrations, providing a more precise understanding of molecular behavior in energy and biomedical systems. For energy storage and recovery systems, such as electrolytes, ionic liquids, and ion-oil-mineral interactions, suitable polarizable FFs are often lacking. I will develop transferable FFs for these systems and apply them to study electrolyte distribution around ions and electrodes, designing long-lifetime electrolytes for batteries and facilitating ion mining using nano-separators. Additionally, I will apply polarizable FFs in biomedical systems, focusing on the impact of ions on the tertiary structures of nucleic acids and proteins.

Teaching Interests

I actively enhanced my teaching skills by attending seminars at the Center for the Integration of Research, Teaching, and Learning (CIRTL). Through an intensive three-week course, I learned how to design transparent, high-quality, and motivational courses, along with tips on assessments and providing useful feedback. During my Ph.D. program, I had the privilege of serving as a teaching assistant (TA) for the CIV E 395 - Civil Engineering Analysis course on two separate occasions. These experiences not only provided valuable insights into the role of a teaching assistant but also helped me refine my teaching skills. Additionally, I mentored a diverse group of students, including high school, undergraduate, master's, and Ph.D. students, in collaboration with my academic advisors.

At the undergraduate level, I am enthusiastic about instructing introductory chemical engineering courses, such as Introduction to Chemical Engineering, Fluid Mechanics, Heat and Mass Transfer, Biochemical Engineering, and Thermodynamics. I am also well-equipped to teach foundational courses like Mathematics for Chemical Engineers. As for the graduate level, I have a strong interest in teaching advanced courses centered around computational chemistry, such as Statistical Mechanics, Fluid phenomena, and Advanced Thermodynamics. Furthermore, I am enthusiastic about the opportunity to teach or develop a new course focused on the application of computational chemistry.