Sumpter, Bobby G - Oak Ridge National Laboratory - Center for Nanophase Materials Sciences

个人简介

Professional Experience 2020-Present: Theory and Computation Section Head 2017-2022: Chair ORNL Corporate Fellows Council 2015-2020: Interim Group Leader, Macromolecular Nanomaterials, Oak Ridge National Laboratory 2015–2017: Vice Chair Corporate Fellows Council, Oak Ridge National Laboratory 2014–2020: Deputy Director, Center for Nanophase Materials Sciences, Oak Ridge National Laboratory (ORNL) 2013–Present: Joint Faculty Professor, Bredesen Center for Interdisciplinary Research and Graduate Education, University of Tennessee 2013–Present: ORNL Corporate Fellow 2009–2020: Group Leader, Computational Chemical and Materials Sciences and Director of the Nanomaterials Theory Institute, Oak Ridge National Laboratory, (ORNL), Oak Ridge, Tennessee 2009–2013: Distinguished Research Staff, ORNL, Oak Ridge, Tennessee 2006–2009: Senior Research Staff, Center for Nanophase Materials Sciences, ORNL, Oak Ridge, Tennessee 2003–2009:: Senior Research Staff, Computer Science & Mathematics Division, ORNL, Oak Ridge, Tennessee 1992–2002: Research staff scientist, ORNL, Oak Ridge, Tennessee 1988–1992: Research Associate, UT/ORNL, Oak Ridge, Tennessee 1987–1988: Postdoctoral Research, Cornell University Awards Fellow of the American Physical Society (APS) Fellow of the American Association for the Advancement of Science (AAAS) Fellow of the Institute of Physics (IOP) Fellow of the International Association of Advanced Materials (IAAM) Member APS, MRS, AAAS, ACS, ACerS, INNS, ACM, AES UT-Battelle outstanding Mentor of Early Career Researchers award 2017 2014 CNMS Distinguished scientific paper 2013 UT-Battelle Corporate Fellow2012 Significant Event Award (CeLEST) 2012 Most distinguished scientific paper award (CSMD) 2012 Division Director Award (CNMS) 2009 Division Director Award (CNMS) 1999 Lockheed Martin Energy Research significant event award 1996 ORNL-CASD Technical Achievement award Education 1987 Ph.D. Physical Chemistry, Oklahoma State University 1983 B.S. Chemistry (ACS Certified), Southwestern Oklahoma State University

研究领域

My research is directed primarily toward developing and applying modern computational and mathematical capabilities for the understanding and prediction of chemical and physical processes ranging from the molecular to the nanoscale to full-size engineering applications, using a multidisciplinary approach that integrates chemistry, physics, and materials science. Work is closely coupled with the experiments at the Center for Nanophase Materials Sciences (CNMS) and the Spallation Neutron Source (SNS), with a scientific focus on using theory and multiscale simulations and modeling for providing interpretive and predictive frameworks for design and understanding of novel nanoscale materials with specific and/or emergent properties. The underlying goal is to understand, predict, design, control, and/or exploit complex behavior that emerges at the nanoscale to enable capabilities that can lead to new innovations and improved materials for energy science and technology. Overall, this vision is aggressively pursued through a multi-pronged and tight integration with Oak Ridge National Laboratory distinctive capabilities in precision experimental synthesis and state-of-the-art characterization along side leadership class computing.

近期论文

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Strain-Induced asymmetry and on-site dynamics of silicon defects in graphene, Carbon Trends, 9, 100189 (2022). Fingerprinting Brownian Motions of Polymers, Physical Review Letters 129, 057801(2022). Dynamic aspects of graphene deformation and fracture from approximate density functional theory, Carbon 190 183-193 (2022). Physically Informed Machine Learning Prediction of Electronic Density of States,Chemistry of Materials 34, 4848–4855 (2022). Understanding the Impacts of Support−Polymer Interactions on the Dynamics of Poly(ethyleneimine) Confined in Mesoporous SBA-15, J. Amer. Chem. Soc. 144, 11664–11675 (2022). Deep Generative Models for Materials Discovery and Machine Learning-Accelerated Innovation, Front. Mater. 9, 865270 (2022). Quantum theory of electronic excitation and sputtering by transmission electron microscopy, Nanoscale DOI: 10.1039/D2NR01018F (2022). Learning in continuous action space for developing high dimensional potential energy models, Nature Comm, 13, 368 (2022). A machine learning inversion scheme for determining interaction from scattering, Nature Comm. Phys. 5, 46 (2022). Bridging microscopy with molecular dynamics and quantum simulations: an atomAI based pipeline, npj Comp. Mater. 8, 74 (2022). The Local Topological Free Energy of the SARS-CoV-2 Spike Protein, Polymers 14,3014 (2022). Decoding polymer self-dynamics using a two-step approach, Phys. Rev. E. 106, 014502(2022). Small angle scattering of diblock copolymers profiled by machine learning, J. Chem.Phys. 156, 131101 (2022). CO2-Assisted Oxidative Dehydrogenation of Propane over VOx/In2O3 Catalysts:Interplay between Redox Property and Acid-Base Interaction, ACS Catalysis 12, 11239-11252 (2022). Highly Fluorescent Purine-Containing Conjugated Copolymers with Tailored Optoelectronic Properties, Polymer Chemistry 13, 4921-4933 (2022). A Novel Dynamic Polymer Synthesis via Chlorinated Solvent Quenched Depolymerization, CCS Chemistry, (2022). DOI: 10.31635/ccschem.022.202202362 Extracting Inelastic Scattering Cross Sections for Finite and Aperiodic Materials from Electronic Dynamics Simulations, JCTC (2022). DOI: 10.1021/acs.jctc.2c00882 Quantum theory of electronic excitation and sputtering by transmission electron microscopy, Nanoscale DOI: 10.1039/D2NR01018F (2022). Topological Effects Near Order−Disorder Transitions in Symmetric Diblock Copolymer Melts Macromolecules 54, 7492–7499 (2021). DOI: 10.1021/acs.macromol.1c00780(2021). Single-atom catalysts with anionic metal centers: Promising electrocatalysts for the oxygen reduction reaction and beyond, J. Energy Chem, 63 285–293 (2021). Structural and Dynamical Roles of Bound Polymer Chains in Rubber Reinforcement,Macromolecules 54, 11032–11046 (2021). Inverse design of two-dimensional materials with invertible neural networks, npj Comp.Mater. 7, 200 (2021). Spatial Correlations of Entangled Polymer Dynamics, Phys. Rev. E. 104, 024503 (2021). O. Dyck, M. Ziatdinov, S. Jesse, F. Bao, A.Y. Nobakht, A. Maksov, B.G. Sumpter, R.Archibald, K.J.H. Law, S.V. Kalinin, Probing potential energy landscape via electronbeam-induced single atom dynamics, Acta Materialia 203, 116508 (2021). Kevin M Roccapriore, Qiang Zou, Lizhi Zhang, Rui Xue, Jiaqiang Yan, Maxim Ziatdinov, Mingming Fu, David G Mandrus, Mina Yoon, Bobby G Sumpter, Zheng Gai,Sergei V Kalinin, Revealing the Chemical Bonding in Adatom Arrays via Machine Learning of Hyperspectral Scanning Tunneling Spectroscopy Data, ACS Nano 15, 11806-11816 (2021). V. Fung, G. Hu, P. Ganesh, B. G. Sumpter, Machine learned features from density of states for accurate adsorption energy prediction, Nature Commun. 12, 1-11 (2021). Ayana Ghosh, Bobby G Sumpter, Ondrej Dyck, Sergei V Kalinin, Maxim Ziatdinov,Ensemble learning-iterative training machine learning for uncertainty quantification and automated experiment in atom-resolved microscopy, npj Comp. Mater. 7: 100 (2021). Azhad U Chowdhury, Dongsook Chang, Yuewen Xu, Kunlun Hong, Bobby G Sumpter,Jan-Michael Y Carrillo, Benjamin Doughty, Mapping the interfacial chemistry and structure of partially fluorinated bottlebrush polymers and their linear analogues,Langmuir, 37, 211-218 (2021). X. Jiang, L. Sharma, V. Fung, S. J. Park, C.W. Jones, B.G. Sumpter, J. Baltrusaitis, Z.Wu, Oxidative dehydrogenation of propane and propylene with soft oxidants via heterogeneous catalysis, ACS Catal., 11, 2182−2234 (2021). Si Luo, Meijun Li, Victor Fung, Bobby G Sumpter, Jue Liu, Zili Wu, Katharine Page,New Insights into the Bulk and Surface Defect Structures of Ceria Nanocrystals from Neutron Scattering Study, Chem. Mater. 33, 3959-3970 (2021). T. Yu, D. Lingerfelt, J. Jakowski, M.A. Jabed, P. Ganesh, B.G. Sumpter, Electron-beaminduced molecular plasmon excitation and energy transfer in silver molecular nanowires,J. Phys. Chem. A 125, 1, 74–87 (2021). On-surface cyclodehydrogenation reaction pathway determined by selective molecular deuterations, Chemical Science 12, 15637-15644 (2021). Jinxing Gu, Ziyuan Zhao, Jingsong Huang, Bobby G Sumpter, Zhongfang Chen, MX Anti-MXenes from Non-van der Waals Bulks for Electrochemical Applications: The Merit of Metallicity and Active Basal Plane, ACS Nano 15, 6233-6242 (2021). Jyoti P. Mahalik, Wei Li, Andrei T. Savici, Steven Hahn, Hans Lauter, Haile Ambaye,Bobby G. Sumpter,Valeria Lauter, Rajeev Kumar, Dispersity Driven Stabilization of Coexisting Morphologies in Asymmetric Diblock Copolymer Thin Films,Macromolecules 54, 450–459 (2021). Gernot Rother, Uma Tumuluri, Kuan Huang, William T. Heller, Sheng Dai, Jan-Michael Carrillo, Bobby G. Sumpter, Interactions of imine polymer with nanoporous silica and carbon in hybrid adsorbents for carbon capture, Langmuir, 37, 4622–4631 (2021). Maxim Ziatdinov, Stephen Jesse, Rama K. Vasudevan, Bobby G. Sumpter, Sergei V.Kalinin, Ondrej Dyck, Tracking atomic structure evolution during directed electron beam induced Si-atom motion in graphene via deep machine learning, Nanotechnology, 32 035703 (2021). Yongtao Liu, Bobby G. Sumpter, Jong K. Keum, Bin Hu, Mahshid Ahmadi, Olga S. Ovchinnikova, Strain in Metal Halide Perovskites: The Critical Role of A‑Site Cation, ACS Applied Energy Materials 4, 2068–2072 (2021). Sergei V. Kalinin, Maxim Ziatdinov, Jacob Hinkle, Stephen Jesse, Ayana Ghosh, Kyle P. Kelley, Andrew R. Lupini, Bobby G. Sumpter, and Rama K. Vasudevan, Automated and Autonomous Experiments in Electron and Scanning Probe Microscopy, ACS Nano 15,12604-12627 (2021). V. Fung, J. Zhang, E. Juarez, B.G. Sumpter, Benchmarking graph neural networks for materials chemistry, npj Comp. Mater. 7:84 (2021) Tom Herschberg, Jan-Michael Y. Carrillo, Bobby G. Sumpter, Eleni Panagiotou, Rajeev Kumar, Topological Effects Near Order−Disorder Transitions in Symmetric Diblock Copolymer Melts, Macromolecules DOI: 10.1021/acs.macromol.1c00780 (2021). Guan-Rong Huang, Jan Michael Carrillo, Yangyang Wang, Changwoo Do, Lionel Porcar, Bobby Sumpter, Wei-Ren Chen, An exact inversion method for extracting orientation ordering by small-angle scattering, Phys. Chem. Chem. Phys. 23, 4120-4132 (2021). Sheng Zhao, Yiman Zhang, Hoang Pham, Jan-Michael Y. Carrillo, Bobby G. Sumpter,Jagit Nanda, Nancy Dudney, Tomonori Saito, Alexei P. Sokolov, Peng-Fei Ca,Improved Single-ion Conductivity of Polymer Electrolyte via Accelerated Segmental Dynamics, ACS Applied Energy Materials, 3, 12540–12548 (2020). David B Lingerfelt, Tao Yu, Anthony Yoshimura, Panchapakesan Ganesh, Jacek Jakowski, Bobby G Sumpter, Nonadiabatic effects on defect diffusion in silicon-doped nanographenes, Nano. Lett. 21, 236-242 (2020).