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Aravind Asthagiri

  • Associate Professor, Chemical & Biomolecular Eng
  • 418 CBEC
    151 W. Woodruff Ave
    Columbus, OH 43210
  • 614-688-8882

About

Education

  • B.S., The Ohio State University, 1998
  • Ph.D., Carnegie Mellon University, 2003

KEY DISTINCTIONS

 

NATIONAL

Carnegie Institution of Washington: Postdoctoral Fellowship 2003

American Physical Society: Travel Award 2002

UNIVERSITY

Ohio State College of Engineering: Lumley Research Award 2015

Carnegie Mellon University: Graduate Student Travel Award 1999, 2002

 

RESEARCH AREAS - Asthagiri Group for Computational Analysis

  • Developing and applying multi-scale modeling methods to predict material properties entirely from first-principles atomistic simulations.
  • PUBLICATIONS

Our research involves the simulation of novel materials from an atomistic level. We use a range of methods to scale from highly accurate quantum mechanics based methods that probe 10-100 atoms up to simulations involving thousands of atoms based on parameterized potential models. This multi-scale modeling approach links information on the atomic level to experimentally observable macroscopic properties. The ability to simulate the properties of materials accurately can be critical to gaining insight on the underlying phenomena and ultimately the design of novel materials. Below are current areas we are exploring in our research.

Enantioselective separation and synthesis of chiral molecules:  [Keywords: Biomolecular, Nanosciencs, Surface Science]
The development of novel enantiopurification methods is important since many pharmaceuticals are chiral and a pair of enantiomers of the same chiral molecule can have vastly different biological properties. Prior research has shown that single-crystal chiral metal surfaces can differentiate between enantiomers of chiral molecules, but the requirement of large-surface area makes this approach commercially unviable. We are exploring the growth of chiral metal nanostructures on chiral metal oxides, in particular the deposition of Pt and Pd on chiral SrTiO3 and TiO2 surfaces. Our goal is to demonstrate that metal clusters on chiral oxide surfaces can be tailored to show enhanced enatiospecificity. We are also exploring the ability of chiral mineral surfaces, such as quartz and calcite, to bind the different enantiomers of chiral molecules selectively. This work may lead to the use of chiral mineral surfaces in enantioselective separation and catalysis applications.

Design of Novel Ceramics:   [Keywords:Materials,Nanosciences]
Complex ceramic alloys, such as (1-x)Pb(Nb2/3Mg1/3)O3-xPbTiO3, show enhanced electromechanical properties that can be potentially tuned for a range of microelectronic applications. While the electromechanical properties of ceramic materials are dependent on crystal structure and chemical composition, the connection between observed material behavior and material structure is not always apparent. We are using atomistic simulations to examine the effect of chemical composition and ordering on the electromechanical properties of complex ceramic alloys in various crystal structure families, such as perovskites and pyrochlores.

Surface Reactivity under oxygen-rich conditions: [Keywords: Catalysis, Surface Science, Energy]
Operating internal combustion engines under oxygen-rich conditions can significantly enhance fuel efficiency and lower the emissions of hydrocarbons and CO, but there are drawbacks such as the generation of high levels of NOx compounds. There is still a lack of fundamental understanding of the reactive behavior of metallic surfaces under oxidizing conditions, which hinders the rational design of catalysts for these applications. A key need is to better understand the development of complex oxide phases on the metal surfaces and their subsequent impact on the surface reactivity. We are developing an accurate multi-scale modeling approach to simulate the evolution of these surface oxide phases and subsequent reactivity on experimentally relevant time scales.

Honors

  • April, 2015

    Lumley Research Award.

  • January, 2003

    Carnegie Institution of Washington Fellowship.

  • January, 2002-
    December, 2002

    American Physical Society Travel Award.

  • January, 2002-
    December, 2002

    Carnegie Mellon University Graduate Student Travel Award.

  • January, 2001-
    December, 2001

    CHEGSA Symposium Honorable Mention Award.

  • January, 2000-
    December, 2000

    Chemical Engineering Graduate Student Association (CHEGSA) Symposium Award.

  • January, 1999-
    December, 1999

    Carnegie Mellon University Graduate Student Travel Award.

Presentations

  • "Computational Investigation of Bismuth Containing Pyrochlores." 2007, Presented at ACS National Meeting,
  • "Density functional theory studies of the reactivity of oxide phases on Pd(111).." 2009, Presented at AIChE Annual Meeting,
  • "Modeling the oxidation and reactivity of transition metal surfaces." 2010, Presented at Madri-Gras Conference on Computational Materials and Methods,
  • "Multiscale Modeling of Relaxor Ferroelectrics." 2005, Presented at 1st Florida Materials Simulators Workshop,
  • "First-principles studies of bismuth based pyrochlores." 2008, Presented at 4th Annual Meeting of the Florida Society for Materials Simulations - Florida State University Tallahassee, FL,
  • "Oxidation of Transition Metal Surfaces." 2008, Presented at AIChE National Meeting,
  • "First-principles Study of Displacement Pathways in Bismuth Pyrochlores." 2008, Presented at MRS Fall Meeting,
  • "Computational Heterogenous Catalysis." 2011, Presented at NSF Catalysis Workshop,
  • "Oxidation of Pt(111): a novel precursor to oxidation." 2009, Presented at DOE Contractor’s Meeting,
  • "Density Functional Theory – Application to Oxides." 2009, Presented at Spring School on Thermal Conductivity and Related Transport Properties of Oxides, Gainesville, FL,
  • "Developing the Link Between Atomic Level Structure and Macroscopic Properties." 2010, Presented at Electronic Materials and Applications,
  • "Multiscale Modeling of Relaxor Ferroelectrics." 2006, Presented at 2nd Florida Materials Simulators Workshop,
  • "Multiscale Modeling of Electroceramics." 2010, Presented at International Materials Research Congress IMRC X1X,
  • "First-Principles Studies of the Oxidation of Transition Metal Surfaces." 2009, Presented at Florida American Vacuum Society Meeting,
  • "Computational investigation of bismuth containing pyrochlores." 2008, Presented at Annual Joint Symposium & Exhibition Florida Chapter of the AVS Science and Technology Society (FLAVS) and Florida Society for Microscopy (FSM) - University of Central Florida Orlando, FL,
  • "Multiscale Modeling of Relaxor Ferroelectrics." 2006, Presented at AIChE National Meeting,
  • "Growth of Thin Metal Films on Metal Oxide Surfaces." 2006, Presented at AIChE National Meeting,
  • "First-principles Studies of Amino Acid Adsorption on Chiral Mineral Surfaces." 2006, Presented at Foundations of Molecular Modeling and Simulation,
  • "Modeling of Amino Acid Adsorption on Chiral Mineral Surfaces." 2007, Presented at AICHE National Meeting,
  • "Computational Study of Displacement in Bismuth Pyrochlores." 2008, Presented at MRS Fall National Meeting,
  • "Computational Study of Displacement in Bismuth Pyrochlores." 2008, Presented at 33rd International ACerS Conference,
  • "Computational Study of Displacement Pathways in Bismuth Pyrochlores." 2009, Presented at ACerS 33rd International Conference and Exposition on Advanced Ceramics and Composites,
  • "Computational Investigation of Bi Containing Pyrochlores." 2008, Presented at Multiscale Materials Modeling 4th International Conference,
  • "Density functional theory study of the initial oxidation of the Pt(111) surface." 2009, Presented at AIChE Annual Meeting,
  • "Displacement Pathways in Bismuth Pyrochlores." 2009, Presented at AIChE Annual Meeting,
  • "First-Principles Study of Small Molecule Adsorption on SrTiO3 Surfaces." 2009, Presented at AIChE Annual Meeting,
  • "Electrocatalytic Reductin of CO2 to CH3OH." 2011, Presented at EFRC Theory Day,
  • "Naturally Chiral Surfaces." 2007, Presented at 3rd Florida Materials Simulators Workshop,
  • "Oxidation of Transition Metal Surfaces." 2008, Presented at 82nd ACS Colloids & Surface Science Symposium,
  • "Multi-scale modeling of catalysts: a dynamic surface under reaction conditions." 2009, Presented at EFRC Surface Science Meeting, Baton Rouge, LA,
  • "First-principles Studies of Amino Acid Adsorption on Chiral Mineral Surfaces." 2005, Presented at AIChE National Meeting,
  • "Oxidation and Reduction of Transition Metals." 2008, Presented at 4th Florida Materials Simulators Workshop,
  • "DFT Studies of the Reactivity of Oxide Phases on Pd(111)." 2008, Presented at AIChE National Meeting,
  • "STM study of high-coverage structures of atomic oxygen on Pt(111): p(2×1) and Pt oxide chains." 2008, Presented at AIChE National Meeting,
  • "A density functional theory study of the initial oxidation of the Pt(111) surface." 2009, Presented at 5th Annual Meeting of the Florida Society for Materials Simulations – University of Florida Gainesville, FL,
  • "Atomic hopping in cubic pyrochlores." 2009, Presented at 5th Annual Meeting of the Florida Society for Materials Simulations – University of Florida Gainesville, FL,

Papers in Proceedings

2017

  • Kim, M.; Asthagiri, A. "First-principles kinetic Monte Carlo simulation of CO oxidation on PdO(101)." in 254th National Meeting and Exposition of the American-Chemical-Society (ACS) on Chemistry's Impact on the Global Economy. (8 2017).
  • Weaver, J.; Liang, Z.; Li, T.; Rai, R. et al. "Adsorption and oxidation reactions on RuO2 and IrO2 surfaces." in 253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes. (4 2017).
  • Kim, M.; Asthagiri, A. "First-principles kinetic Monte Carlo simulation of CO oxidation on PdO(101)." (8 2017).
  • Liang, Z.; Li, T.; Kim, M.; Rai, R. et al. "Growth and surface chemistry of IrO2." (8 2017).
  • Asthagiri, A.; Zhang, Q. "Poisoning and promotion of ORR activity in CNx catalysts through anion adsorption: A density functional theory study." (8 2017).
  • Luo, W.; Asthagiri, A. "First-principles study of water-gas shift reaction on cobalt: Microkinetic modeling of a system with strong coverage effects." (4 2017).
  • Asthagiri, A. "DFT studies of CO2 reduction pathways on Cu-based electrodes." (4 2017).
  • Weaver, J.; Liang, Z.; Li, T.; Rai, R. et al. "Adsorption and oxidation reactions on RuO2 and IrO2 surfaces." (4 2017).
  • Liang, Z.; Li, T.; Kim, M.; Rai, R. et al. "Growth and surface chemistry of IrO2." in 254th National Meeting and Exposition of the American-Chemical-Society (ACS) on Chemistry's Impact on the Global Economy. (8 2017).
  • Asthagiri, A.; Zhang, Q. "Poisoning and promotion of ORR activity in CNx catalysts through anion adsorption: A density functional theory study." in 254th National Meeting and Exposition of the American-Chemical-Society (ACS) on Chemistry's Impact on the Global Economy. (8 2017).
  • Luo, W.; Asthagiri, A. "First-principles study of water-gas shift reaction on cobalt: Microkinetic modeling of a system with strong coverage effects." in 253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes. (4 2017).
  • Asthagiri, A. "DFT studies of CO2 reduction pathways on Cu-based electrodes." in 253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes. (4 2017).

2016

  • Liu, T.; Asthagiri, A.; Cole, D. "Water adsorption on Olivine(010) surfaces: Effect of doping." (8 2016).
  • Asthagiri, A. "Understanding the active site in electrocatalysis." (8 2016).
  • Asthagiri, A.; Luo, W.; Nie, X.; Janik, M. "Facet dependence of CO2 electroreduction on Cu catalysts." (3 2016).
  • Liu, T.; Asthagiri, A.; Cole, D. "Water adsorption on Olivine(010) surfaces: Effect of doping." (8 2016).
  • Asthagiri, A.; Luo, W.; Nie, X.; Janik, M. "Facet dependence of CO2 electroreduction on Cu catalysts." (3 2016).
  • Asthagiri, A. "Understanding the active site in electrocatalysis." (8 2016).

2015

  • Yuk, S.; Asthagiri, A. "Enantioselectivity of chiral metal films grown on chiral oxide surfaces." (3 2015).
  • Asthagiri, A. "Understanding CO2 electroreduction on Cu electrodes through first-principles modeling." (3 2015).
  • Luo, W.; Asthagiri, A. "DFT study of ethanol steam reforming on metallic and oxidized cobalt." (3 2015).
  • Yuk, S.; Asthagiri, A. "Enantioselectivity of chiral metal films grown on chiral oxide surfaces." (3 2015).
  • Asthagiri, A. "Understanding CO2 electroreduction on Cu electrodes through first-principles modeling." (3 2015).
  • Luo, W.; Asthagiri, A. "DFT study of ethanol steam reforming on metallic and oxidized cobalt." (3 2015).

2014

  • Liu, T.; Asthagiri, A.; Cole, D. "Investigation on adsorptive and reactive properties of forsterite(010) surface using DFT calculations." (3 2014).
  • Zhang, F.; Li, T.; Diulus, J.T.; Pan, L. et al. "IR investigations of CO oxidation on well-defined Pd oxide surfaces." (3 2014).
  • Akhade, S.A.; Luo, W.; Nie, X.; Bernstein, N. et al. "Surface coverage of reaction intermediates during CO2electroreduction and their impact on catalyst performance." (1 2014).
  • Yuk, S.F.; Asthagiri, A. "Enantioselectivity of chiral metal nanostructures grown on chiral oxide surfaces." (1 2014).
  • Liu, T.; Asthagiri, A.; Cole, D. "Investigation on adsorptive and reactive properties of forsterite(010) surface using DFT calculations." in 247th National Spring Meeting of the American-Chemical-Society (ACS). (3 2014).
  • Zhang, F.; Li, T.; Diulus, J.T.; Pan, L. et al. "IR investigations of CO oxidation on well-defined Pd oxide surfaces." in 247th National Spring Meeting of the American-Chemical-Society (ACS). (3 2014).
  • Pan, L.; Zhang, F.; Li, T.; Diulus, J. et al. "Chemisorption and oxidation of CO on Pdo(101) from density functional calculations." (1 2014).

2013

  • Esopi, M.; Regula, M.; Nie, X.; Asthagiri, A. et al. "Electrode potential dependent activation barriers approximated with density functional theory." (1 2013).
  • Asthagiri, A.; Yuk, S. "Enantiospecificity of thin metal films on chiral SrTiO3 surfaces." (1 2013).
  • Nie, X.; Asthagiri, A.; Janik, M. "DFT studies of electrochemical reduction of CO2 on Cu electrodes." (1 2013).
  • Nie, X.; Luo, W.; Asthagiri, A.; Janik, M.J. "DFT studies of elementary kinetics of CO2 reduction on Cu electrodes." in 245th National Meeting of the American-Chemical-Society (ACS). (4 2013).
  • Nie, X.; Lou, W.; Asthagiri, A.; Esopi, M. et al. "DFT studies of kinetic barriers of CO2 reduction on Cu electrodes." in 246th National Meeting of the American-Chemical-Society (ACS). (9 2013).
  • Nie, X.; Lou, W.; Asthagiri, A.; Esopi, M. et al. "DFT studies of kinetic barriers of CO2 reduction on Cu electrodes." (9 2013).
  • Nie, X.; Luo, W.; Asthagiri, A.; Janik, M.J. "DFT studies of elementary kinetics of CO2 reduction on Cu electrodes." (4 2013).

2012

  • Weaver, J.F.; Hakanoglu, C.; Hinojosa, J.; Antony, A. et al. "Alkane adsorption and activation on a PdO(101) thin film." (3 2012).
  • Weaver, J.F.; Hakanoglu, C.; Hinojosa, J.; Antony, A. et al. "Alkane adsorption and activation on a PdO(101) thin film." in 243rd National Spring Meeting of the American-Chemical-Society. (3 2012).

2011

  • Weaver, J.F.; Hakanoglu, C.; Jr, H.J.A.; Antony, A. et al. "Adsorption and activation of alkanes on PdO(101)." (3 2011).
  • Weaver, J.F.; Hakanoglu, C.; Hinojosa, J.A.; Antony, A. et al. "Adsorption and activation of alkanes on PdO(101)." in 241st National Meeting and Exposition of the American-Chemical-Society (ACS). (3 2011).
  • Hinojosa, B.B.; Nino, J.C.; Asthagiri, A. "Dielectric properties of bismuth pyrochlores from first principles calculations." (1 2011).
  • Weaver, J.F.; Asthagiri, A.; Hinojosa, J.; Hakanoglu, C. et al. "Adsorption and activation of n-alkanes on a Pdo(101) thin film." (12 2011).

2008

  • Kan, H.H.; Colmyer, R.J.; Asthagiri, A.R.; Weaver, J.F. "Adsorption of water on a Pdo(101) thin film: Evidence of an adsorbed HO-H2O complex." (12 2008).

2007

  • Asthagiri, A.; Hazen, R.M. "An ab initio study of adsorption of alanine on the chiral calcite[image omitted] surface." (4 2007).
  • Asthagiri,A; Hazen,R,M "An ab initio study of adsorption of alanine on the chiral calcite(2131) surface." in 3rd International Conference on Foundations of Molecular Modeling and Simulation (FOMMS). (4 2007).

2006

  • Asthagiri, A.; Wu, Z.; Choudhury, N.; Cohen, R.E. "Advances in first-principles studies of transducer materials." (5 2006).