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Computational Design, Understanding and Discovery of Novel Materials III

FOCUS · K28 · ID: 1099090

Presentations

  • Machine Learning of Phase Diagrams

    ORAL · Invited

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    Presenters

    • Edwin García

      Purdue University

    Authors

    • Edwin García

      Purdue University

    • Jarrod Lund

      Purdue University

    • Haoyue Wang

      Purdue University

    • Richard D Braatz

      Massachusetts Institute of Technology MIT

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  • Temperature Dependence of Band Gap Renormalization in High-Temperature Sensor Materials via First-Principles and Experimental Corroboration

    ORAL

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    Publication: (1) T. Nandi, J. Park, W. A. Saidi, Y. Duan, "A Machine Learning Approach for Determining Temperature-Dependent Band Gap of Metal Oxides Utilizing Allen-Heine-Cardona Theory and O'Donnell Model Parameterization", to be submitted (2022). <br>(2) J. Park, W. A. Saidi, B. Chorpening, Y. Duan, Chem. Mater. 34(2022)6108-15. <br>(3) J. Park, W. A. Saidi, B. Chorpening, Y. Duan, J. Phys. Chem. C, 125(2021)22231-38. <br>(4) J. Park, W. A. Saidi, Jeffrey, K. Wuenschell, B.-H. Howard, B. Chorpening, Y. Duan, ACS Appl. Mater. Interfaces, 13(2021)17717-25.<br>(5) J. Park, Y.-N. Wu, W. A. Saidi, B. Chorpening, Y. Duan, Phys. Chem. Chem. Phys. 22(2020)27163-72. <br>(6) Y.-N. Wu, J. K. Wuenschell, R. Fryer, W. A. Saidi, P. Ohodnicki, B. Chorpening, Y. Duan, J. Phys. Condens. Mat. 32(2020)405705. <br>(7) Y.-N. Wu, W. A. Saidi, J. K. Wuenschell, T. Tadano, P. Ohodnicki, B. Chorpening, Y. Duan, J. Phys. Chem. Lett. 11(2020)2518-23. <br>(8) Y. N. Wu, W. A. Saidi, P. Ohodnicki, B. Chorpening, Y. Duan, J. Phys. Chem. C 122(2018)22642-49.

    Presenters

    • Yuhua Duan

      Natl Energy Technology Lab

    Authors

    • Yuhua Duan

      Natl Energy Technology Lab

    • Jongwoo Park

      National Energy Technology Laboratory

    • Yu-Ning Wu

      National Energy Technology Laboratory

    • Tarak Nandi

      National Energy Technology Laboratory

    • Benjamin Chorpening

      National Energy Technology Laboratory

    • Wissam Saidi

      National Energy Technology Laboratory

    • Jeffrey K Wuenschell

      National Energy Technology Laboratory

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  • Theoretical characterization of materials discovered at high-pressure: from fundamental research towards advanced applications

    ORAL

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    Publication: [1] L. Dubrovinsky, et al., Nature 605, 274 (2022).<br>[2] D. Laniel, F. Trybel et al., arXiv:2209.01968; arXiv:2208.10418; arXiv:2112.09857<br>[3] M. Bykov, et al., Phys. Rev. Lett. 126, 175501 (2021).

    Presenters

    • Igor A. Abrikosov

      Linkoping University

    Authors

    • Igor A. Abrikosov

      Linkoping University

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  • CO<sub>2</sub> capture by hybrid ultramicroporous TIFSIX-3-Ni under humid conditions using non-equilibrium cycling

    ORAL

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    Publication: S. Ullah, K. Tan, D. Sensharma, N. Kumar, S. Mukherjee, A.A. Bezrukov, J. Li, M.J. Zaworotko, and T. Thonhauser, CO2 capture by hybrid ultramicroporous TIFSIX-3-Ni under humid conditions using non-equilibrium cycling, Angew. Chem. Int. Ed. 61, e202206613 (2022), DOI: 10.1002/anie.202206613.

    Presenters

    • Timo Thonhauser

      Wake Forest University

    Authors

    • Timo Thonhauser

      Wake Forest University

    • Saif Ullah

      Wake Forest University

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  • Li vs. Na-based Solid-State Batteries: a Multiscale Modeling methodology in link to experiments

    ORAL

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    Publication: I am now writing publications: <br><br>1. LLAZO as a promising ceramics alteratives for solid batteries: a combined multiscale simulation and experimental analysis.<br>2. The effect of Ta and Nb have on Li diffusion in LLZO : a way to enhance diffusion within doped solid-state electrolytes <br>3. Rb+ dopings in LLZO from simulations and experiments : Strategies and outreachs.

    Presenters

    • Mahmoud ATTIA

      French Atomic Energy and Alternative Energies Commission

    Authors

    • Mahmoud ATTIA

      French Atomic Energy and Alternative Energies Commission

    • Jean-Paul CROCOMBETTE

      CEA, DEN, SRMP, Gif-sur-Yvette, France

    • Said Yagoubi

      Paris-Saclay University, CEA, CNRS, NIMBE, 91191 Gif-sur-Yvette Cedex, France

    • Thibault Charpentier

      Paris-Saclay University, CEA, CNRS, NIMBE, 91191 Gif-sur-Yvette Cedex, France

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  • Computationally Exploring Structure-Property Relationships of Thermal Transport in Metal-Organic Frameworks

    ORAL

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    Presenters

    • Meiirbek Islamov

      University of Pittsburgh

    Authors

    • Meiirbek Islamov

      University of Pittsburgh

    • Hasan Babaei

      University of California, Berkeley

    • Jeffrey R Long

      University of California, Berkeley, University of California Berkeley

    • Alan J McGaughey

      Carnegie Mellon Univ

    • Diego A Gomez-Gualdron

      Colorado School of Mines

    • Christopher E Wilmer

      University of Pittsburgh

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  • First principles study of the electronic structure and optical properties of the metal-organic framework Zn-MFU-4l

    ORAL

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    Presenters

    • Alex Smith

      University of California, Berkeley

    Authors

    • Alex Smith

      University of California, Berkeley

    • Jeffrey B Neaton

      Lawrence Berkeley National Laboratory, University of California, Berkeley, Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley

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  • Systematic Modification of Functionality Through Free Energy Surface Tailoring

    ORAL

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    Publication: 'Collective Variables for Free Energy Surface Tailoring: Understanding and Modifying Functionality in Systems Dominated by Rare Events'. Dan Mendels and Juan J. de Pablo. J. Phys. Chem. Lett. 2022, 13, 12, 2830–2837<br>'Systematic Modification of Functionality in Disordered Elastic Networks Through Free Energy Surface Tailoring'. Dan Mendels, Fabian Byléhn, Timothy W. Sirk and Juan J. de Pablo. arXiv:2207.03861

    Presenters

    • Dan Mendels

      Technion

    Authors

    • Dan Mendels

      Technion

    • Fabian Byléhn

      University of Chicago

    • Timothy Sirk

      USA Army lab

    • Juan J De Pablo

      University of Chicago

    View abstract →