Matter in Extreme Environments II: Liquids, Geological, and Complex Materials

Presentations

• Using liquid informed searches to predict high pressure and finite temperature phase transitions

  Invited

  March 3, 2020, 2:30 PM – March 3, 2020, 3:06 PM

  Presenters

  • Stanimir Bonev

    • Lawrence Livermore National Laboratory, CA
    • Lawrence Livermore Natl Lab

  Authors

  • Stanimir Bonev

    • Lawrence Livermore National Laboratory, CA
    • Lawrence Livermore Natl Lab

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• <i>Ab initio</i> investigation of post-PPV transitions in MgGeO₃ and NaMgF₃

  ORAL

  March 3, 2020, 3:06 PM – March 3, 2020, 3:18 PM

  Presenters

  • Koichiro Umemoto

    • Earth-Life Science Institute, Tokyo Institute of Technology
    • ELSI, Tokyo Institute of Technology

  Authors

  • Koichiro Umemoto

    • Earth-Life Science Institute, Tokyo Institute of Technology
    • ELSI, Tokyo Institute of Technology

  • Renata Wentzcovitch

    • Columbia Univ
    • Department of Applied Physics and Applied Mathematics, Columbia University
    • Department of Applied Physics and Mathematics, Columbia University
    • Columbia University

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• First-principles DFT molecular dynamics simulations of Fe, H, and FeH fluids in planetary interiors

  ORAL

  March 3, 2020, 3:18 PM – March 3, 2020, 3:30 PM

  Presenters

  • Ronald Cohen

    • Carnegie Inst of Washington
    • Geophysical Laboratory, Carnegie Institution of Science

  Authors

  • Ronald Cohen

    • Carnegie Inst of Washington
    • Geophysical Laboratory, Carnegie Institution of Science

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• The post-perovskite transition in Fe- and Al-bearing bridgmanite: effects on seismic observables

  ORAL

  March 3, 2020, 3:30 PM – March 3, 2020, 3:42 PM

  Presenters

  • Renata Wentzcovitch

    • Columbia Univ
    • Department of Applied Physics and Applied Mathematics, Columbia University
    • Department of Applied Physics and Mathematics, Columbia University
    • Columbia University

  Authors

  • Renata Wentzcovitch

    • Columbia Univ
    • Department of Applied Physics and Applied Mathematics, Columbia University
    • Department of Applied Physics and Mathematics, Columbia University
    • Columbia University

  • Juan J Valencia-Cardona

    • Chemical Engineering and Materials Science, University of Minnesota

  • gaurav shukla

    • Department of Earth Sciences, Indian Institute of Science Education and Research Kolkata,

  • Kanchan Sarkar

    • Department of Applied Physics and Applied Mathematics, Columbia University

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• Life in Extreme Environments: Material Properties of the Enzymes

  ORAL

  March 3, 2020, 3:42 PM – March 3, 2020, 3:54 PM

  Presenters

  • Toshiko Ichiye

    • Georgetown University

  Authors

  • Toshiko Ichiye

    • Georgetown University

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• <i>Express</i>: nonstop calculations with the Quantum ESPRESSO

  ORAL

  March 3, 2020, 3:54 PM – March 3, 2020, 4:06 PM

  Presenters

  • Qi Zhang

    • Department of Applied Physics and Mathematics, Columbia University

  Authors

  • Qi Zhang

    • Department of Applied Physics and Mathematics, Columbia University

  • Michel Marcondes

    • Department of Earth and Environmental Sciences, Columbia University

  • Hongjin Wang

    • Department of Computer Science, Columbia University

  • Jingyi Zhuang

    • Department of Earth and Environmental Sciences, Columbia University

  • Pedro da Silveira

    • Department of Applied Physics and Mathematics, Columbia University

  • Renata Wentzcovitch

    • Columbia Univ
    • Department of Applied Physics and Applied Mathematics, Columbia University
    • Department of Applied Physics and Mathematics, Columbia University
    • Columbia University

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• Ab initio simulation of heat and charge transport in water at planetary pT conditions

  ORAL

  March 3, 2020, 4:06 PM – March 3, 2020, 4:18 PM

  Presenters

  • Federico Grasselli

    • SISSA - Scuola Internazionale Superiore di Studi Avanzati, Trieste

  Authors

  • Federico Grasselli

    • SISSA - Scuola Internazionale Superiore di Studi Avanzati, Trieste

  • Lars Peter Stixrude

    • Earth, Planetary, and Space Sciences, University of California at Los Angeles

  • Stefano Baroni

    • SISSA - Scuola Internazionale Superiore di Studi Avanzati, Trieste

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• First-principles predictions of electrical and thermal conductivity of liquid and solid iron at Earth core conditions

  ORAL

  March 3, 2020, 4:18 PM – March 3, 2020, 4:30 PM

  Presenters

  • Kai Luo

    • Geophysical Laboratory, Carnegie Institution for Science
    • Geophysical Laboratory, Carnegie Institution of Washington
    • Geophysical Laboratory, Carnegie Institution of Science

  Authors

  • Kai Luo

    • Geophysical Laboratory, Carnegie Institution for Science
    • Geophysical Laboratory, Carnegie Institution of Washington
    • Geophysical Laboratory, Carnegie Institution of Science

  • Ronald Cohen

    • Carnegie Inst of Washington
    • Geophysical Laboratory, Carnegie Institution of Science

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• Anomalous structural behaviour near a Mott transition in compressed Ca2RuO4

  ORAL

  March 3, 2020, 4:30 PM – March 3, 2020, 4:42 PM

  Presenters

  • Harry Keen

    • Univ of Edinburgh

  Authors

  • Harry Keen

    • Univ of Edinburgh

  • Stephen R Julian

    • University of Toronto

  • Andreas Hermann

    • Univ of Edinburgh

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• Theoretical Prediction of Novel Materials with the XtalOpt Evolutionary Algorithm

  ORAL

  March 3, 2020, 4:42 PM – March 3, 2020, 4:54 PM

  Presenters

  • Xiaoyu Wang

    • State Univ of NY - Buffalo
    • State University of New York at Buffalo

  Authors

  • Xiaoyu Wang

    • State Univ of NY - Buffalo
    • State University of New York at Buffalo

  • Patrick Avery

    • State University of New York at Buffalo

  • Davide M. Proserpio

    • Università degli Studi di Milano

  • Cormac Toher

    • Duke University

  • Stefano Curtarolo

    • Duke University

  • Eva Zurek

    • Chemistry, University at Buffalo
    • Department of Chemistry, State University of New York at Buffalo
    • State Univ of NY - Buffalo
    • State University of New York at Buffalo

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• Ab initio investigation of hydrogen-bond disorder in δ-AlOOH

  ORAL

  March 3, 2020, 4:54 PM – March 3, 2020, 5:06 PM

  Presenters

  • Chenxing Luo

    • Department of Applied Physics and Applied Mathematics, Columbia University

  Authors

  • Chenxing Luo

    • Department of Applied Physics and Applied Mathematics, Columbia University

  • Tianqi Wan

    • Department of Applied Physics and Applied Mathematics, Columbia University

  • Ziyu Cai

    • Department of Applied Physics and Applied Mathematics, Columbia University

  • Koichiro Umemoto

    • Earth-Life Science Institute, Tokyo Institute of Technology
    • ELSI, Tokyo Institute of Technology

  • Renata Wentzcovitch

    • Columbia Univ
    • Department of Applied Physics and Applied Mathematics, Columbia University
    • Department of Applied Physics and Mathematics, Columbia University
    • Columbia University

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• Thermal Conductivity of CaSiO₃ Perovskite at Lower Mantle Conditions

  ORAL

  March 3, 2020, 5:06 PM – March 3, 2020, 5:18 PM

  Presenters

  • Zhen Zhang

    • Columbia Univ

  Authors

  • Zhen Zhang

    • Columbia Univ

  • Kotaro Onga

    • Tokyo Institute of Technology

  • Dong-Bo Zhang

    • Beijing Normal University

  • Kenji Ohta

    • Tokyo Institute of Technology

  • Tao Sun

    • University of the Chinese Academy of Sciences

  • Kei Hirose

    • The University of Tokyo

  • Renata Wentzcovitch

    • Columbia Univ
    • Department of Applied Physics and Applied Mathematics, Columbia University
    • Department of Applied Physics and Mathematics, Columbia University
    • Columbia University

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• Determination of Diffusion Constants and Partial Pressures in the Adsorption of Methane-Propane and Methane-Ethane Mixtures

  ORAL

  March 3, 2020, 5:18 PM – March 3, 2020, 5:30 PM

  Presenters

  • Valleroy Zachary

    • Univ of Missouri - Columbia

  Authors

  • Valleroy Zachary

    • Univ of Missouri - Columbia

  • Gonzalo Dos Santos

    • Facultad de Ingeniería, Universidad de Mendoza
    • Universidad de Mendoza

  • Todd Lombardi

    • Univ of Missouri - Columbia

  • Carlos Wexler

    • Univ of Missouri - Columbia
    • Physics, Univ of Missouri-Columbia

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