Ph.D.: University of Wisconsin-Madison
M.Sc.: Bangalore University
B.Sc.: Bangalore University
The focus of the research efforts in my group is towards the development of atomistic models to study chemical reactions in a wide range of systems, from electrolytes relevant to energy storage (e.g. Li-air batteries) to novel catalytic materials (e.g. MOFs). The force-fields used in conventional molecular dynamics simulations do not allow for changes in bond topology. While one can, in principle, resort to ab initio molecular dynamics (AIMD) to study these types of reactions, the length and time scales that can be sampled are limited by the computational expense of this method. Therefore the development of methodologies to accurately model chemical reactions in a computationally efficient manner is an ongoing challenge in modern computational chemistry. Our approach is to model the system as a linear combination of states with different bonding topologies, thus allowing a continuous change from reactants to products during the course of the simulation. This approach has previously been used to successfully model proton transport in aqueous solutions. We are now developing a similar formalism to study important reactions in materials chemistry.
Kumar, R.; C. J. Knight, C. J.; Voth, G. A. Exploring the behavior of the hydrated excess proton at hydrophobic interfaces. Farad Discuss. 2013, in press.
Jorn,* R.; Kumar,* R.; Abraham, D.; Voth, G. A. (*contributed equally) Atomistic Modeling of the Electrode-Electrolyte Interface in Li-ion Energy Storage Systems: Electrolyte Structuring. J. Phys. Chem. C, 2013, 117, 3747.
Petersen, M.; Kumar, R.; White, H. S.; Voth, G. A. A computationally efficient treatment of a polarizable metallic electrode held at a constant potential. J. Phys. Chem. C, 2012, 116, 4903.
Kumar, R.; Keyes, T. The relation between the structure of the first solvation shell and the IR spectra of aqueous solutions. J. Biol. Phys., 2012, 38, 75.
Wang, F-F.; Kumar, R.; Jordan, K. D. A Distributed Point Polarizable Force Field for Carbon Dioxide in Water. Theor. Chem. Acc., 2012, 131, 1132.
Kumar, R.; T. Keyes, T. The polarizing forces of water. Theor. Chem. Acc., 2012, 131, 1197.
Kumar, R.; Keyes, T. Classical simulations with the POLIR potential describe the vibrational spectroscopy and energetics of hydration: divalent cations, from solvation to coordination complex. J. Am. Chem. Soc., 2011, 133, 9441.
Kumar, R.; Wang, F-F.; Jenness, G.; Jordan, K. D. A Second Generation Distributed Point Polarizable Water Model. J. Chem. Phys., 2010, 132, 014309.
Kumar, R.; Christie, R.; Jordan, K. D. A Modified MSEVB Force Field for Protonated Water Clusters. J. Phys. Chem B, 2009, 113, 4111.
Kumar, R.; Skinner, J. L. Water simulation model with explicit three-molecule interactions. J. Phys. Chem. B, 2008, 112, 8311.
Auer, B.; Kumar, R.; Schmidt, J. R.; Skinner, J. L. Hydrogen bonding and Raman, IR, and 2DIR spectroscopy of dilute HOD in liquid D2O. PNAS 2007, 104, 14215.
Kumar, R.; Schmidt, J. R.; Skinner, J. L. Hydrogen bonding definitions and dynamics in liquid water. J. Chem. Phys. 2007, 126, 204107.