kumar revati

Revati Kumar



Assistant Professor Revati Kumar was named a 2019 awardee of the NSF CAREER Program through the Chemical Structure, Dynamics, and Mechanisms-A (CSDM-A) program of the Chemistry Division.  She will receive $550,710 over a period of five years, for her project titled, “Exploring Chemistry at Graphene Oxide Liquid Interfaces.”  This award acknowledges her national standing and potential as a scientific leader, with the CAREER program representing the NSF’s “most prestigious awards in support of early-career faculty who have the potential to serve as academic role models in research and education and to lead advances in the mission of their department or organization.”


Dr Kumar is a theoretical and computational chemist.  She earned her BSc and a MSc from Bangalore University in India.  She completed her PhD at the University of Wisconsin at Madison under the direction of Professor James L. Skinner.  Three postdoctoral experiences ensued:  with Professor Kenneth Jordan (University of Pittsburgh), Professor Thomas Keyes (Boston University) and Professor Gregory Voth (University of Chicago).  Revati joined the Department of Chemistry at Louisiana State University in August 2013, with an ongoing joint appointment with LSU’s Center for Computation & Technology (CCT).  A key aspect of her research is the development of computational models to study systems, such as graphene oxide (GO), at relevant length and time scales.

 graphene oxide model

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 will develop computational molecular dynamics tools to explore the effect of oxygen content on interfacial structural and dynamical heterogeneity.  They will simulate 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. 

 graphene oxide model

The educational component of her CAREER proposal builds upon Revati’s established engagement with students are many levels.  Graduate and undergraduate students working on this project are being trained in theoretical and computational chemistry ranging from fundamental concepts in statistical mechanics and quantum mechanics to computational algorithms and modeling.  Dr Kumar is also developing molecular simulation modules in undergraduate physical chemistry courses.  She has a longstanding collaboration with Professor Anne Milet (Université Grenoble Alpes) with whom she has an international effort to educate graduate students and postdoctoral researchers in state-of-the-art computational methods.  “Fun Molecules” is a series of presentations and hands-on learning activities