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Vishal Agarwal
PhD (University of Massachusetts Amherst)
Assistant Professor, Department of Chemical Engineering
Research Interest
Catalysis, Biofuels, Nucleation, Gas-Surface and Liquid-Surface Interactions, Molecular Simulation, Abintio Molecular Dynamics, Density Functional Theory, Rare-Event Simulations, Reaction Rate Theory
Education
Post-doc, University of California Santa Barbara, 2012-2016
Ph D, University of Massachusetts Amherst, 2012
M Tech, IIT Bombay, 2006
B Tech, Panjab University, 2003
Selected Publications
Vishal Agarwal and Horia Metiu, "Oxygen Vacancy Formation on a-MoO3 Slabs and Ribbons" The Journal of Physical Chemistry C 120(34),2016,19252-19264
Vishal Agarwal and Horia Metiu, “Energy of Oxygen-Vacancy Formation on Oxide Surfaces: Role of the Spatial Distribution" , The Journal of Physical Chemistry C 120(4),2016,2320-2323.
Vishal Agarwal and Horia Metiu, "Hydrogen Abstraction Energies and Ammonia Binding to BEA, ZSM-5,and ß-Quartz Doped with Al, Sc, B, or Ga", The Journal of Physical Chemistry C 119(28),2015,16106-16114.
Vishal Agarwal and Baron Peters, "Nucleation near the eutectic point in a Potts-lattice gas model", The Journal of chemical physics 140 (8),2014,084111.
Vishal Agarwal and Baron Peters, "Solute precipitate nucleation: A review of theory and simulation advances,"Advances in Chemical Physics 155,2014,97-160
Vishal Agarwal, Paul J. Dauenhauer, George W. Huber, and Scott M. Auerbach, "Abinitio dynamics of cellulose pyrolysis: Nascent decomposition pathways at 327 and 600 oC",Journal of the American Chemical Society 134 (36),2012,14958-14972.
Vishal Agarwal, George W. Huber, W. Curtis Conner Jr, and Scott M. Auerbach, "Simulating infrared spectra and hydrogen bonding in cellulose Iß at elevated temperatures",The Journal of chemical physics 135 (13),2011,134506.
Vishal Agarwal, W. Curtis Conner Jr, and Scott M. Auerbach , "DFT Study of Nitrogen-Substituted FAU: Effects of Ion Exchange and Aluminum Content on Base Strength",The Journal of Physical Chemistry C 115(1),2010,188-194.
Vishal Agarwal, George W. Huber, W. Curtis Conner, and Scott M. Auerbach, "Kinetic stability of nitrogen-substituted sites in HY and silicalite from first principles",Journal of Catalysis 270 (2),2010,249-255.
Vishal Agarwal, George W. Huber, W. Curtis Conner, and Scott M. Auerbach, "DFT study of nitrided zeolites: Mechanism of nitrogen substitution in HY and silicalite",Journal of Catalysis 269(1),2010,53-63.
Karl D. Hammond, Fulya Dogan, Geoffrey A. Tompsett, Vishal Agarwal, W. Curtis Conner Jr, Clare P. Grey, and Scott M. Auerbach, "Spectroscopic signatures of nitrogen-substituted zeolites",Journal of the American Chemical Society 130 (45),2008,14912-14913.
Awards & Fellowships
Research on cellulose decomposition highlighted in BioBased Digest and North American Clean Energy.
RG Madhudhane M. Tech. Best Masters Research Thesis Award, IITB, 2006.
1st Prize in Technical Paper Presentation,Eureka-2002,PU,2002.
Brief Overview
The primary focus of my research group is to develop molecular-level understanding of complex systems in the areas of catalysis, biomass conversion and nucleation; with the ultimate aim of assisting in better design of such processes. We use and develop ab initio quantum chemical, molecular dynamics, monte carlo and rare-event methods to investigate the atomic features that govern the molecular transformations in these processes.