(4cr) From Carbon Supercapacitors for Energy Storage to Membranes for Water Desalination: Improving Materials Design With Advanced Computational Methods

The electronic and surface properties of nanostructured materials can be engineered to influence the elementary sub-atomic and molecular-level processes that govern energy conversion, fluid separations, catalysis and biological function.  As a result, they now find widespread use in technologies for energy storage and production from renewable sources, CO₂capture and sequestration, water purification, and drug delivery and formulation. To realize the full potential of nanomaterials, however, rational design principles are needed to guide their synthesis and application.

My research focuses on applying physics-based computational techniques to develop such design principles, helping to guide experimental efforts to produce next-generation technologies for applications ranging from renewable energy to biological therapeutic formulation.  During my doctoral studies with Professor Keith E. Gubbins at North Carolina State University, I used advanced molecular simulation methods to model disordered nanoporous carbons (DNCs), which are structurally amorphous materials used in applications including gas and liquid separations, electrochemical energy storage and catalysis.  Using such methods, I developed the most realistic structural models of DNCs to date, which were able, for the first time, to quantitatively predict attributes of real DNCs, including X-ray diffraction measurements and adsorptive properties. I also used the models to investigate the influence of synthesis conditions on the nanostructure of DNCs, providing insights that have assisted experimentalists in developing new materials with superior surface properties for electrochemical applications. As a postdoctoral researcher with Professor Pablo G. Debenedetti at Princeton University, I developed a new computational method for simulating physisorption processes on compliant materials (e.g., polymers, proteins, and metal-organic hybrids) that undergo significant structural transformations during fluid uptake. I am currently using this method to simulate water sorption on protein systems in order to explore how biological matrices are affected by dehydration and subsequent rehydration.  Understanding this process is crucial to formulating stable biological therapeutics, which are often stored as freeze-dried solids to prevent the aggregation and degradation processes that can occur in an aqueous solution. In the next stage of this project, I will use my new technique to understand mechanisms that allow excipients, such as polymers and carbohydrates, to stabilize proteins against dehydration, providing insights that will assist in the development of rational formulation strategies for therapeutics.

My future research will build upon the experience I have gained during my doctoral and postdoctoral studies in applying state-of-the-art computational techniques to understand the structural and functional properties of materials.  I will use my expertise in such areas, along with the training I have received in authoring successful grant proposals and mentoring junior students, to establish an ambitious computational research program aimed at addressing emerging issues related to energy production/storage and sustainability through improved materials design. My initial research projects will focus on (1) designing disordered nanoporous carbon electrodes for use in supercapacitor devices, (2) optimizing amine-functionalized materials for carbon capture, and (3) engineering membrane technologies for water desalination and energy production.   Computational techniques will be used to improve understanding of the structure-function relationship of the materials used in each application and screen candidate materials to identify those with superior performance attributes.