Bobby G. Sumpter

Bobby G. Sumpter
Email: sumpterbg@ornl.gov
Phone: 865-574-4973
Fax: 865-574-0680

ORNL Staff,
Computational Chemical Sciences Group,
Computer Science and Mathematics Division

Education, Professional Experience, Activities, and Honors: Bobby G. Sumpter received his Bachelor of Science in Chemistry from Southwestern Oklahoma State University (1983) with minors in Mathematics, Physics, Computer Science, and Geology. He received a Ph.D. in Physical Chemistry from Oklahoma State University in 1986. Following postdoctral studies in Chemical Physics at Cornell University 1987-1988 and in Polymer Chemistry at the University of Tennessee. Bobby joined the Chemistry Division at Oak Ridge National Laboratory in the Polymer Science group in 1992. He serves as an Advisory Committee Member of the “International Journal of Smart Engineering System Design" and on the editorial board of “Research Letters in Nanotechnology”. He is a continuing Co-organizer of the annual international meeting, Artificial Neural Networks in Engineering, Co-organized and Chaired the 1st DOE Workshop on Applications of Neural Networks in Materials Science (Feb 28-March 2, 1994), Co-organized a symposium at the 1999 SERMACS meeting, and Co-organized and chaired the modeling and simulation track at the IEEE NANO 2008 meeting. Bobby has authored or co-authored over 200 publications in refereed journals. He is a member of the American Association for the Advancement of Science, American Chemical Society, American Physical Society, American Institute of Chemists, Sigma XI, International Neural Network Society, Materials Research Society. Bobby was part of a research team that received the ORNL-CASD Technical Achievement Award in 1996 and the Lockheed Martin Energy Research significant advent award 1999.

Interests and Expertise: Dr Sumpters’ research interests are primarily focused on understanding chemistry and physics at the nanoscale. Particular focus is on theoretical and computational study of: chemistry in nano-confined environments, nanoscale self assembly and self organization processes, fundamental structure and dynamics of molecular-based materials including multi-component polymers and nano-composites, elucidation of the physical, mechanical and electronic properties of nanoscale materials, advanced quantum chemistry, and biotechnology.

A recent poster displayed at the first CNMS user meeting can be found here (pdf).

Selected Recent Publications:

J. Huang, B. G. Sumpter, V. Meunier, “Theoretical model for nanoporus carbon supercapacitors”, Angew. Chem. Int. Ed. 47, 520 (2008).

A. Saraiva-Souza, B. G. Sumpter, V. Meunier, A.G. Souza, J. Del Nero, “Electrical rectification in betaine derivatives”, J. Phys. Chem. C. 112, 12008 (2008).

J. Huang, B.G. Sumpter, and Vincent Meunier, “A universal model for nanoporous carbon supercapacitors applicable to diverse pore regimes, carbon materials, and electrolytes”, Chem. E. Journal 14, 6614 (2008).

J.M. Romo-Herrera, B.G. Sumpter, D.A. Cullen, H. Terrones, E. Cruz-Silva, D.J. Smith, V. Meunier, M. Terrones, “An atomistic branching mechanism for carbon nanotubes: Sulfur as the triggering agent”, Angew. Chem. Int. Ed. 47, 2948 (2008).

E. Cruz-Silva, D.A. Cullen, L. Gu, J.M. Romo-Herrera, E. Munoz-Sandoval, F. Lopez-Urias, B.G. Sumpter, V. Meunier, J.C. Charlier, D.J. Smith, H. Terrones, M. Terrones, “Heterodoped nanotubes: Theory, synthesis, and characterization of phosphorus-nitrogen doped multiwalled carbon nanotubes”, ACS Nano 2, 441 (2008).

B. G. Sumpter, J. Juang, V. Meunier, J.M. Romro-Herrera, E. Cruz-Silva, H. Terrones, M. Terrones,“A theoretical and experimental study on manipulating the structure and properties of carbon nanotubes using substitutional dopants”, Int. J. Quant. Chem. 109, 97-118 (2009).

B.G. Sumpter, M.L. Drummond, W.A. Shelton, E.F. Valeev, M.D. Barnes “A Combined Theoretical and Experimental Study of the Polymer Interchain Structure in Poly(phenylene vinylene) Derivatives”, Comp. Sci. Discov. 1, 015006 (2008).

B.G. Sumpter, V. Meunier, D.E. Jiang, “New Insight into Carbon Nanotube Electronic Structure Selectivity”, Small 4, 2035 (2008).

J. E. Sponer, B. G. Sumpter, J. Leszczynski, J. Sponer, M. Fuentes-Cabrera, “Theoretical Study of the Factors Controlling the Stability of the Borate Complexes of Ribose, Arabinose, Lyxose, and Xylose”, Chem. E. Journal, 14, 9990-9998 (2008).

A. Vazquez-Mayagoita, O. Huertas, M. Fuentes-Cabrera, B. G. Sumpter, M. Orozco, F.J. Luque, “Ab initio study of naphtha-homologated DNA bases”, J. Phys. Chem. B. 112, 2179 (2008).

L. Yuan, B.G. Sumpter, K.A. Abboud, R.K. Castellano, “Inextricable links between through-bond interactions and assembly structure in simple piperidones”, New J. Chem. 32, 1924 (2008).

A. Saraiva-Souza, F. M. de Souza, V. F.P. Alexio, E. C. Girao, J.M. Filho, V. Meunier, B.G. Sumpter, A G. S. Filho, J. Del Nero, “A single Molecule Rectifier with Strong Push-Pull Coupling”, J. Chem. Phys. 129, 204701 (2008).

C. D. Sherrill, B.G. Sumpter, M. O. Sinnokrot, M.S. Marshall, E.G. Hohenstein, R.C. Walker, I.R. Gould, “Assessment of Standard Force Field Models against High-Quality ab initio Potential Curves for Prototypes of π-π, CH/π, and SH/π Interactions”, J. Comp. Chem. in press.

J.M. Romo-Herrera, D.A. Cullen, E. Cruz-Silva, B.G. Sumpter, V. Meunier, H. Terrones, D. Smith, M. Terrones “The Role of Sulfur in the Synthesis of Novel Carbon Morphologies: From Covalent Y-junctions to Sea Urchin–like Structures”, Adv. Func. Mater. in press.

J.A. Rodriguez-Manzo, F. Banhart, M. Terrones, H. Terrones, N. Gobert, P.M. Ajayan, B.G. Sumpter, V. Meunier, “Covalent Metal-Nanotube Heterojunctions as Ultimate Nano-Contacts”, Proc. Nat. Acad. Sci. submitted.

V. Meunier, H. Muramatsu, T. Hayashi, Y.A. Kim, D. Shimamoto, H. Terrones, M.S. Dresselhaus, M. Terrones, M. Endo, B.G. Sumpter “Structure and properties of one-dimensional molybdenum nanowires in a confined environment”, Nano. Lett. submitted.

M. Goswami, B.G. Sumpter, “Morphology and dynamics of polymer nanocomposites for varying polymer filler interactions”, IEEE Nano in press.

X. Jia, M. Hofmann, V. Meunier, B. G. Sumpter, J. Campos-Delgado, J. M. Romo-Herrera, H. Son, Ya-Ping Hsieh, A. Reina, J. Kong, M. Terrones, M. S. Dresselhaus, “Controlled Formation of Zigzag and Armchair Edges in Graphene Nanoribbons by Joule Heating”, Science submitted.

I. O. Maciel, J. Campos-Delgado, E. Cruz-Silva, M. A. Pimenta1, B. G. Sumpter, V. Meunier, A. M. Rao, M. Terrones, H. Terrones, A. Jorio, “Substitutional phosphorous doping in single-wall carbon nanotubes studied by resonance Raman scattering”, Nano. Lett. submitted.

M. Goswami, B.G. Sumpter, “Effect of polymer-filler interaction strengths on the thermodynamic and dynamic properties of polymer nanocomposites”, J. Chem. Phys. submitted.

H. Muramatsu, T. Hayashi, Y. A. Kim, D. Shimamoto, M. Endo, V.Meunier, B. G. Sumpter, Mauricio Terrones, Mildred S. Dresselhaus, “On The Metallic Nature of the Inner Tubes in Peapods-derived Double Walled Carbon Nanotubes”, to be submitted.

J. Huang, B.G. Sumpter, V. Meunier “A universal model for nanoporous carbon supercapacitors”, Nova Science Publishers (2009).

B. G. Sumpter, V. Meunier, J. M. Romo-Herrera, E. Cruz-Silva, D.A. Cullen, H. Terrones, D. J. Smith, and M. Terrones, "Nitrogen-Mediated Carbon Nanotube Growth: Diameter Reduction, Metallicity, Bundle Dispersibility, and Bamboo-like Structure Formation ", ACS Nano 1, 369 (2007).

B. G. Sumpter, V. Meunier, . F. Valeev, A. J. Lampkins, H. Li, R. K. Castellano,“A New Class of Supramolecular Wires”, J. Phys. Chem. C. 111, 18912 (2007).

V. Meunier, S. V. Kalinin, B. G. Sumpter, "Nonvolatile Memory Elements Based on the Intercalation of Organic Molecules Inside Carbon Nanotubes", Phys. Rev. Lett. 98, 056401(2007).

A. G. Souza Filho, V. Meunier, M. Terrones, B.G. Sumpter, E.B. Barros, F. Villapando-Paez, J. M. Filho, Y.A. Kim, H. Muramatsu, T. Hayashi, M. Endo, M. S. Dresselhaus, "Selective Tuning of the Electronic Properties of Coaxial Nanocables through Exohedral Doping", Nano. Lett. 7, 2383 (2007).

B. G. Sumpter, V. Meunier, R. Castellano, “Invesitation of the Nanoscale Self-Assembly of Donar-σ-Acceptor Molecules”, Int. J. Quant. Chem. 107, 2233 (2007).

V. Meunier, B.G. Sumpter, "Tuning the Conductance of Carbon Nanotubes with Encapsulated Molecules", Nanotechnology 18, 424032 (2007).

M. L. Drummond, V. Meunier, B.G. Sumpter, "Structure and Stability of Small Boron and Boron Oxided Clusters", J. Phys. Chem. A. 111, 6539 (2007).

M. Fuentes-Cabrera, V. Meunier, B. G. Sumpter, “Benzo-homologated nucleobases in a nanotube-electrodes setup for DNA sequencing”, Nanotechnology 18, 424019 (2007).

D. Jiang, B.G. Sumpter, S. Dai, ”First Principles Study of Magnetism in Nanographenes”, J. Chem. Phys. 127, 124703 (2007).

M. Drummond, B.G. Sumpter, “The Use of Drug Discovery Tools in Rational Organometallic Catalyst Design” J. Inor. Chem. 46, 8613 (2007).

Fuentes-Cabrera, M., Sumpter, B. G., Sponer, J. E., Sponer, J., Petit, L., Wells, J. C. “Theoretical study on the structure, stability, and electronic properties of the guanine-Zn-cytosine base pair in M-DNA”, J. Phys. Chem. B 111, 870 (2007).

Beach, D. B., Rondinone, A. J., Sumpter, B. G., Labinov, S. D. & Richards, R. K. “Solid-state combustion of, metallic nanoparticles: New possibilities for an alternative energy carrier”, Journal of Energy Resources Technology-Transactions of the Asme 129, 29 (2007).

Fuentes-Cabrera, M.; Zhao, X.; Kent, P. R. C.; Sumpter, B. G., “Electronic Structure of xDNA” J. Phys. Chem. B. 111, 9057 (2007).

Jiang, D. E., Sumpter, B. G. & Dai, S. “Unique chemical reactivity of a graphene nanoribbon's zigzag edge”. J. Chem. Phys. 126, 134701(2007).

Drummond M.L., Sumpter B.G., Shelton W.A., Larese J, “An electronic structure and inelastic neutron scattering investigation of surface-adsorbate and adsorbate-adsorbate interactions in multilayers of CH4 on MgO(100)”, J. Phys. Chem. C 111, 966 (2007).

Jiang D.E., Sumpter B.G., Dai S., “How do aryl groups attach to a graphene sheet?”, J. Phys. Chem. B 110, 23628 (2006).


	Bobby G. Sumpter Email: sumpterbg@ornl.gov Phone: 865-574-4973 Fax: 865-574-0680 ORNL Staff, Computational Chemical Sciences Group, Computer Science and Mathematics Division Education, Professional Experience, Activities, and Honors: Bobby G. Sumpter received his Bachelor of Science in Chemistry from Southwestern Oklahoma State University (1983) with minors in Mathematics, Physics, Computer Science, and Geology. He received a Ph.D. in Physical Chemistry from Oklahoma State University in 1986. Following postdoctral studies in Chemical Physics at Cornell University 1987-1988 and in Polymer Chemistry at the University of Tennessee. Bobby joined the Chemistry Division at Oak Ridge National Laboratory in the Polymer Science group in 1992. He serves as an Advisory Committee Member of the “International Journal of Smart Engineering System Design" and on the editorial board of “Research Letters in Nanotechnology”. He is a continuing Co-organizer of the annual international meeting, Artificial Neural Networks in Engineering, Co-organized and Chaired the 1st DOE Workshop on Applications of Neural Networks in Materials Science (Feb 28-March 2, 1994), Co-organized a symposium at the 1999 SERMACS meeting, and Co-organized and chaired the modeling and simulation track at the IEEE NANO 2008 meeting. Bobby has authored or co-authored over 200 publications in refereed journals. He is a member of the American Association for the Advancement of Science, American Chemical Society, American Physical Society, American Institute of Chemists, Sigma XI, International Neural Network Society, Materials Research Society. Bobby was part of a research team that received the ORNL-CASD Technical Achievement Award in 1996 and the Lockheed Martin Energy Research significant advent award 1999. Interests and Expertise: Dr Sumpters’ research interests are primarily focused on understanding chemistry and physics at the nanoscale. Particular focus is on theoretical and computational study of: chemistry in nano-confined environments, nanoscale self assembly and self organization processes, fundamental structure and dynamics of molecular-based materials including multi-component polymers and nano-composites, elucidation of the physical, mechanical and electronic properties of nanoscale materials, advanced quantum chemistry, and biotechnology. A recent poster displayed at the first CNMS user meeting can be found here (pdf). Selected Recent Publications: J. Huang, B. G. Sumpter, V. Meunier, “Theoretical model for nanoporus carbon supercapacitors”, Angew. Chem. Int. Ed. 47, 520 (2008). A. Saraiva-Souza, B. G. Sumpter, V. Meunier, A.G. Souza, J. Del Nero, “Electrical rectification in betaine derivatives”, J. Phys. Chem. C. 112, 12008 (2008). J. Huang, B.G. Sumpter, and Vincent Meunier, “A universal model for nanoporous carbon supercapacitors applicable to diverse pore regimes, carbon materials, and electrolytes”, Chem. E. Journal 14, 6614 (2008). J.M. Romo-Herrera, B.G. Sumpter, D.A. Cullen, H. Terrones, E. Cruz-Silva, D.J. Smith, V. Meunier, M. Terrones, “An atomistic branching mechanism for carbon nanotubes: Sulfur as the triggering agent”, Angew. Chem. Int. Ed. 47, 2948 (2008). E. Cruz-Silva, D.A. Cullen, L. Gu, J.M. Romo-Herrera, E. Munoz-Sandoval, F. Lopez-Urias, B.G. Sumpter, V. Meunier, J.C. Charlier, D.J. Smith, H. Terrones, M. Terrones, “Heterodoped nanotubes: Theory, synthesis, and characterization of phosphorus-nitrogen doped multiwalled carbon nanotubes”, ACS Nano 2, 441 (2008). B. G. Sumpter, J. Juang, V. Meunier, J.M. Romro-Herrera, E. Cruz-Silva, H. Terrones, M. Terrones,“A theoretical and experimental study on manipulating the structure and properties of carbon nanotubes using substitutional dopants”, Int. J. Quant. Chem. 109, 97-118 (2009). B.G. Sumpter, M.L. Drummond, W.A. Shelton, E.F. Valeev, M.D. Barnes “A Combined Theoretical and Experimental Study of the Polymer Interchain Structure in Poly(phenylene vinylene) Derivatives”, Comp. Sci. Discov. 1, 015006 (2008). B.G. Sumpter, V. Meunier, D.E. Jiang, “New Insight into Carbon Nanotube Electronic Structure Selectivity”, Small 4, 2035 (2008). J. E. Sponer, B. G. Sumpter, J. Leszczynski, J. Sponer, M. Fuentes-Cabrera, “Theoretical Study of the Factors Controlling the Stability of the Borate Complexes of Ribose, Arabinose, Lyxose, and Xylose”, Chem. E. Journal, 14, 9990-9998 (2008). A. Vazquez-Mayagoita, O. Huertas, M. Fuentes-Cabrera, B. G. Sumpter, M. Orozco, F.J. Luque, “Ab initio study of naphtha-homologated DNA bases”, J. Phys. Chem. B. 112, 2179 (2008). L. Yuan, B.G. Sumpter, K.A. Abboud, R.K. Castellano, “Inextricable links between through-bond interactions and assembly structure in simple piperidones”, New J. Chem. 32, 1924 (2008). A. Saraiva-Souza, F. M. de Souza, V. F.P. Alexio, E. C. Girao, J.M. Filho, V. Meunier, B.G. Sumpter, A G. S. Filho, J. Del Nero, “A single Molecule Rectifier with Strong Push-Pull Coupling”, J. Chem. Phys. 129, 204701 (2008). C. D. Sherrill, B.G. Sumpter, M. O. Sinnokrot, M.S. Marshall, E.G. Hohenstein, R.C. Walker, I.R. Gould, “Assessment of Standard Force Field Models against High-Quality ab initio Potential Curves for Prototypes of π-π, CH/π, and SH/π Interactions”, J. Comp. Chem. in press. J.M. Romo-Herrera, D.A. Cullen, E. Cruz-Silva, B.G. Sumpter, V. Meunier, H. Terrones, D. Smith, M. Terrones “The Role of Sulfur in the Synthesis of Novel Carbon Morphologies: From Covalent Y-junctions to Sea Urchin–like Structures”, Adv. Func. Mater. in press. J.A. Rodriguez-Manzo, F. Banhart, M. Terrones, H. Terrones, N. Gobert, P.M. Ajayan, B.G. Sumpter, V. Meunier, “Covalent Metal-Nanotube Heterojunctions as Ultimate Nano-Contacts”, Proc. Nat. Acad. Sci. submitted. V. Meunier, H. Muramatsu, T. Hayashi, Y.A. Kim, D. Shimamoto, H. Terrones, M.S. Dresselhaus, M. Terrones, M. Endo, B.G. Sumpter “Structure and properties of one-dimensional molybdenum nanowires in a confined environment”, Nano. Lett. submitted. M. Goswami, B.G. Sumpter, “Morphology and dynamics of polymer nanocomposites for varying polymer filler interactions”, IEEE Nano in press. X. Jia, M. Hofmann, V. Meunier, B. G. Sumpter, J. Campos-Delgado, J. M. Romo-Herrera, H. Son, Ya-Ping Hsieh, A. Reina, J. Kong, M. Terrones, M. S. Dresselhaus, “Controlled Formation of Zigzag and Armchair Edges in Graphene Nanoribbons by Joule Heating”, Science submitted. I. O. Maciel, J. Campos-Delgado, E. Cruz-Silva, M. A. Pimenta1, B. G. Sumpter, V. Meunier, A. M. Rao, M. Terrones, H. Terrones, A. Jorio, “Substitutional phosphorous doping in single-wall carbon nanotubes studied by resonance Raman scattering”, Nano. Lett. submitted. M. Goswami, B.G. Sumpter, “Effect of polymer-filler interaction strengths on the thermodynamic and dynamic properties of polymer nanocomposites”, J. Chem. Phys. submitted. H. Muramatsu, T. Hayashi, Y. A. Kim, D. Shimamoto, M. Endo, V.Meunier, B. G. Sumpter, Mauricio Terrones, Mildred S. Dresselhaus, “On The Metallic Nature of the Inner Tubes in Peapods-derived Double Walled Carbon Nanotubes”, to be submitted. J. Huang, B.G. Sumpter, V. Meunier “A universal model for nanoporous carbon supercapacitors”, Nova Science Publishers (2009). B. G. Sumpter, V. Meunier, J. M. Romo-Herrera, E. Cruz-Silva, D.A. Cullen, H. Terrones, D. J. Smith, and M. Terrones, "Nitrogen-Mediated Carbon Nanotube Growth: Diameter Reduction, Metallicity, Bundle Dispersibility, and Bamboo-like Structure Formation ", ACS Nano 1, 369 (2007). B. G. Sumpter, V. Meunier, . F. Valeev, A. J. Lampkins, H. Li, R. K. Castellano,“A New Class of Supramolecular Wires”, J. Phys. Chem. C. 111, 18912 (2007). V. Meunier, S. V. Kalinin, B. G. Sumpter, "Nonvolatile Memory Elements Based on the Intercalation of Organic Molecules Inside Carbon Nanotubes", Phys. Rev. Lett. 98, 056401(2007). A. G. Souza Filho, V. Meunier, M. Terrones, B.G. Sumpter, E.B. Barros, F. Villapando-Paez, J. M. Filho, Y.A. Kim, H. Muramatsu, T. Hayashi, M. Endo, M. S. Dresselhaus, "Selective Tuning of the Electronic Properties of Coaxial Nanocables through Exohedral Doping", Nano. Lett. 7, 2383 (2007). B. G. Sumpter, V. Meunier, R. Castellano, “Invesitation of the Nanoscale Self-Assembly of Donar-σ-Acceptor Molecules”, Int. J. Quant. Chem. 107, 2233 (2007). V. Meunier, B.G. Sumpter, "Tuning the Conductance of Carbon Nanotubes with Encapsulated Molecules", Nanotechnology 18, 424032 (2007). M. L. Drummond, V. Meunier, B.G. Sumpter, "Structure and Stability of Small Boron and Boron Oxided Clusters", J. Phys. Chem. A. 111, 6539 (2007). M. Fuentes-Cabrera, V. Meunier, B. G. Sumpter, “Benzo-homologated nucleobases in a nanotube-electrodes setup for DNA sequencing”, Nanotechnology 18, 424019 (2007). D. Jiang, B.G. Sumpter, S. Dai, ”First Principles Study of Magnetism in Nanographenes”, J. Chem. Phys. 127, 124703 (2007). M. Drummond, B.G. Sumpter, “The Use of Drug Discovery Tools in Rational Organometallic Catalyst Design” J. Inor. Chem. 46, 8613 (2007). Fuentes-Cabrera, M., Sumpter, B. G., Sponer, J. E., Sponer, J., Petit, L., Wells, J. C. “Theoretical study on the structure, stability, and electronic properties of the guanine-Zn-cytosine base pair in M-DNA”, J. Phys. Chem. B 111, 870 (2007). Beach, D. B., Rondinone, A. J., Sumpter, B. G., Labinov, S. D. & Richards, R. K. “Solid-state combustion of, metallic nanoparticles: New possibilities for an alternative energy carrier”, Journal of Energy Resources Technology-Transactions of the Asme 129, 29 (2007). Fuentes-Cabrera, M.; Zhao, X.; Kent, P. R. C.; Sumpter, B. G., “Electronic Structure of xDNA” J. Phys. Chem. B. 111, 9057 (2007). Jiang, D. E., Sumpter, B. G. & Dai, S. “Unique chemical reactivity of a graphene nanoribbon's zigzag edge”. J. Chem. Phys. 126, 134701(2007). Drummond M.L., Sumpter B.G., Shelton W.A., Larese J, “An electronic structure and inelastic neutron scattering investigation of surface-adsorbate and adsorbate-adsorbate interactions in multilayers of CH4 on MgO(100)”, J. Phys. Chem. C 111, 966 (2007). Jiang D.E., Sumpter B.G., Dai S., “How do aryl groups attach to a graphene sheet?”, J. Phys. Chem. B 110, 23628 (2006).
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