Faculty Profile  

Vishal Agarwal
Assistant Professor
 

B Tech, Panjab University, 2003
M Tech, IIT Bombay, 2006
Ph D, University of Massachusetts Amherst, 2012
Post-doc, University of California Santa Barbara, 2012-2016

 

Phone: +91 512 259-6895(O)

email: vagarwal[AT]iitk.ac.in

Research Interests

  • Catalysis, Biofuels, Nucleation, Gas-Surface and Liquid-Surface Interactions, Molecular Simulation, Abintio Molecular Dynamics, Density Functional Theory, Rare-Event Simulations, Reaction Rate Theory

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.

Awards and Honours

  • 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.

List of 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 -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 I 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.