Kumar receives ACS OpenEye Award

Assistant Professor Revati Kumar is a recipient of the 2019 OpenEye Outstanding Junior Faculty Award in Computational Chemistry through the American Chemical Society. 

The ACS Computers in Chemistry Division selects up to four tenure-track junior faculty to receive the Open Eye Award and to present their work at the ACS National Meeting in occurring in San Diego, CA, August 25 – 29, 2019. Award recipients will present their work at the poster session for Computer in Chemistry (COMP) Division of the ACS on August 27, 2019.

Dr. Kumar’s research focuses on the development of computational models to study systems, such as graphene oxide (GO), at relevant length and time scales.

Kumar research image of model surface

Graphene oxide is model surface system because it contains both hydrophobic and hydrophilic domains.  GO adsorbs other molecules and ions and has potential applications in water purification and technologies associated with batteries, fuel cells and catalysts.  The surface of the GO can be “tuned,” in terms of the oxygen atoms attached to the sheet.  This nano-scale heterogeneity leads to asymmetrical solvation environments, and a general condition where chemical adsorption and reactivity differ from one interfacial site to the next, modulating reactivity.  Dr. Kumar and her research group members are using molecular dynamics simulations to explore the effect of oxygen content on interfacial structural and dynamical heterogeneity.  They are simulating the properties and behavior of GOs and their interaction with assorted liquids, including water (see Figures). Three specific themes that are critical for GO-based technologies are being explored, namely, the competition between hydrophobic and hydrophilic domains on solvation environment and dynamics, reactivity at these interfaces, and structuring at the electrode-electrolyte interface. The development of accurate yet efficient many-body, all atom force-fields as well as molecular interpretations of experimental data are key aspects of this project. 

Kumar model image

 For additional information about Dr. Kumar’s research, please visit Kumar Research Group.