Computational Surface Science and Catalysis Group

Srinivas Rangarajan

(Jointly supervised with Prof. Maravelias)

PhD Chemical Engineering
University of Minnesota

BTech Chemical Engineering
IIT Madras, India

2733 Engineering Hall
608-265-3775
rang…@engr.wisc.edu

 

Publications:

  1. “Preferred Active Sites of Promoted MoS2 for Hydrodesulfurization with Minimal Organonitrogen Inhibition”, S. Rangarajan and M. Mavrikakis, ACS Catalysis 7, 501 (2017). [DOI]

  2. “Adsorption of Small Alkanes on ZSM-5 Zeolites: Influence of Brønsted Sites”, Y.-H. Yeh, R. J. Gorte, S. Rangarajan, and M. Mavrikakis, Journal of Physical Chemistry C 120, 12132 (2016). [DOI]

  3. “DFT Insights into the Competitive Adsorption of Sulfur- and Nitrogen-Containing Compounds and Hydrocarbons on Co-Promoted Molybdenum Sulfide Catalysts”, S. Rangarajan, and M. Mavrikakis, ACS Catalysis 6, 2904 (2016). [DOI]

  4. “An Adsorption Study of CH4 on ZSM-5, MOR, and ZSM-12 Zeolites”, Y. Zhang, J. Yu, Y. Yeh, R. J. Gorte, S. Rangarajan, and M. Mavrikakis Journal of Physical Chemistry C 119, 28970 (2015). [DOI]

  5. “Adsorption of Nitrogen- and Sulfur-Containing Compounds on NiMoS for Hydrotreating Reactions: A DFT and vdW-Corrected Study”, S. Rangarajan, and M. Mavrikakis AIChE Journal 61, 4036 (2015). [DOI]

    6. (Feature Article Cover Page image)

  6. “Computational chemistry for NH3 synthesis, hydrotreating, and NOx reduction: Three topics of special interest to Haldor Topsøe”, A. O. Elnabawy, S. Rangarajan, and M. Mavrikakis, Journal of Catalysis 328, 26 (2015) Special Issue: The Impact of Haldor Topsøe on Catalysis. [DOI]
  1. “Language-oriented rule-based reaction network generation and analysis: Algorithms of RING”,  S. Rangarajan, T. Kaminski, E. Van Wyk, A. Bhan, and P. Daoutidis, Computers & Chemical Engineering 64, 124 (2014). [DOI]
  1. “Graph reduction of complex energy integrated networks: Process systems applications”, S. Heo, S.S. Jogwar, S. Rangarajan, and P. Daoutidis, AIChE J, 60, 995 (2014). [DOI]
  1. “Kinetics and thermochemistry of C4-C6 olefin cracking on H-ZSM-5”, C. Chen, S. Rangarajan, I. Hill, and A. Bhan, ACS Catalysis, 2014 (Accepted).
  1. “Automated identification of energetically feasible mechanisms of complex reaction networks in heterogeneous catalysis: Application to glycerol conversion on transition metals “, S. Rangarajan, R. Brydon, A. Bhan, and P. Daoutidis, Green Chemistry, 16, 813 (2014). [DOI]
  1. “Identification and analysis of chemical synthesis routes in complex catalytic reaction networks for biomass upgrading”, S.Rangarajan, A. Bhan, and P. Daoutidis.  Applied Catalysis B: Environmental, 145, 149 (2014). [DOI]
  1. “Automated generation and optimal selection of biofuel-gasoline blends and their synthesis routes”, W. A. Marvin, S. Rangarajan, and P. Daoutidis, Energy & Fuels, 27 (6), 3585 (2013). [DOI]
  1. “Process systems engineering for biorefineries: new research vistas”, P. Daoutidis, A. Kelloway, W.A. Marvin, S. Rangarajan, and A.I. Torres,  Current Opinion in Chemical Engineering, 2, 4, 442-447, 2013. [DOI]
  1. “Engineering biomass conversion processes: A systems perspective”, P. Daoutidis, W. A. Marvin, S. Rangarajan, and A. Torres, AIChE Journal,  59 (1), 3, 2013. [DOI]
  1. “Graph-Theoretic Analysis of Complex Energy Integrated Networks”, S.S. Jogwar, S. Rangarajan, and P. Daoutidis. DYCOPS 2013.
  1. “Language-oriented rule-based reaction network generation and analysis: Description of RING”, S. Rangarajan, A. Bhan, and P. Daoutidis Comp. Chem. Eng. 45, 114 (2012). [DOI]
  1. “Language-oriented rule-based reaction network generation and analysis: Applications of RING”, S. Rangarajan, A. Bhan, and P. Daoutidis, Comp. Chem. Eng. 46, 141 (2012). [DOI]
  1. “Graph Reduction for Hierarchical Control of Energy Integrated Process Networks”, S. Heo, S. S. Jogwar, S. Rangarajan, and P. Daoutidis,  51st IEEE Conference on Decision and Control, Hawaii, 2012. [DOI]
  1. “Process engineering of biorefineries: recent results and new research vistas”, P. Daoutidis, W. A. Marvin, S. Rangarajan, and A. Torres, FOCAPO/CPC 2012.
  1. “Multi-time scale dynamics in energy integrated networks: A graph theoretic analysis“, S. S. Jogwar, S. Rangarajan, and P. Daoutidis, IFAC World Congress 2011. [DOI]
  1. “Network generation and analysis of complex biomass conversion systems“, S. Rangarajan, T. Kaminski, E. Van Wyk, A. Bhan, and P. Daoutidis. Computer Aided Chemical Engineering, 29, 1743 (2011). [DOI]
  1. “Rule-based generation of thermochemical routes to biomass conversion”, S. Rangarajan, A. Bhan, and P. Daoutidis.  Ind. Eng. Chem. Res. 49, 10459 (2010). [DOI]