Computational Modeling of Materials for Energy Applications II

Presentations

• Li doping effects on the electronic conductivity of WTe₂ for energy storage devices: An ab initio investigation

  ORAL

  March 17, 2022, 9:00 AM – March 17, 2022, 9:12 AM

  Presenters

  • Aakash Kumar

    Yale University

  Authors

  • Aakash Kumar

    Yale University

  • Diana Y Qiu

    Yale University

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• First-principles study of intra- and inter-valley scattering in thermoelectric materials

  ORAL

  March 17, 2022, 9:12 AM – March 17, 2022, 9:24 AM

  Presenters

  • Jesse Maassen

    Dalhousie Univ

  Authors

  • Jesse Maassen

    Dalhousie Univ

  • Vahid Askarpour

    Dalhousie University

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• Predicting Trends in the Bond Structure and Electronic Properties of Mixed-Transition-Metal Strontium Oxide Perovskites

  ORAL

  March 17, 2022, 9:24 AM – March 17, 2022, 9:36 AM

  Presenters

  • Francisco Marques dos Santos Vieira

    Pennsylvania State University

  Authors

  • Francisco Marques dos Santos Vieira

    Pennsylvania State University

  • Ismaila Dabo

    Pennsylvania State University

  • Iurii Timrov

    École Polytechnique Fédérale de Lausanne

  • Matteo Cococcioni

    École Polytechnique Fédérale de Lausanne

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• Descriptors to identify asymmetric conduction bipolar materials with ultra-high thermoelectric power factors

  ORAL

  March 17, 2022, 9:36 AM – March 17, 2022, 9:48 AM

  Publication: Patrizio Graziosi and Neophytos Neophytou, "Ultra-High Thermoelectric Power Factors in Narrow Gap Materials with Asymmetric Bands" Journal of Physical Chemistry C, 124, 34, 18462–18473, 2020.
  Patrizio Graziosi and Neophytos Neophytou, "Bipolar conduction asymmetries lead to high thermoelectric power factor" To be submitted in Appl. Physics Lett., 2021.
  
  

  Presenters

  • Neophytos Neophytou

    Univ of Warwick

  Authors

  • Neophytos Neophytou

    Univ of Warwick

  • Patrizio Graziosi

    CNR Bologna

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• Solid-liquid structure of Cu₂S: Theoretical acanthite-like model for electronic and transport properties investigations.

  ORAL

  March 17, 2022, 9:48 AM – March 17, 2022, 10:00 AM

  Publication: H. Ngoc Nam, K. Suzuki, T. Q. Nguyen, A. Masago, H. Shinya, T. Fukushima, and K. Sato, arXiv:2110.09117.

  Presenters

  • Ngoc Nam Ho

    Osaka University, Division of Materials and Manufacturing Science, Osaka University

  Authors

  • Ngoc Nam Ho

    Osaka University, Division of Materials and Manufacturing Science, Osaka University

  • Katsuhiro Suzuki

    Osaka Univ., Osaka University, Division of Materials and Manufacturing Science, Osaka University

  • Tien Quang Nguyen

    Osaka University, Division of Materials and Manufacturing Science, Osaka University

  • Akira Masago

    Osaka University, Center for Spintronics Research Network, Osaka University

  • Hikari Shinya

    Tohoku University, Research Institute of Electrical Communication, Tohoku University

  • Tetsuya Fukushima

    The University of Tokyo, Institute of Solid State Physics, The University of Tokyo

  • Kazunori Sato

    Osaka Univ., Osaka University, Division of Materials and Manufacturing Science, Osaka University, Osaka University, CSRN-Osaka

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• Microscopic mechanism of unusual lattice thermal transport in TlInTe₂: Roles of anharmonic renormalization and wave-like tunneling of phonons

  ORAL

  March 17, 2022, 10:00 AM – March 17, 2022, 10:12 AM

  Publication: Microscopic mechanism of unusual lattice thermal transport in TlInTe2, Koushik Pal, Yi Xia, and Chris Wolverton, npj Computational Materials 7, 5 (2021).

  Presenters

  • Koushik Pal

    Northwestern University

  Authors

  • Koushik Pal

    Northwestern University

  • Yi Xia

    Northwestern University

  • Christopher M Wolverton

    Northwestern University

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• First-Principles Study of the Surface Properties of ZnO Anode Material in Rechargeable Zn/MnO₂ Batteries

  ORAL

  March 17, 2022, 10:12 AM – March 17, 2022, 10:24 AM

  Presenters

  • Nirajan Paudel

    New Mexico State University, Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003

  Authors

  • Nirajan Paudel

    New Mexico State University, Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003

  • Birendra A Magar

    New Mexico State University, Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003

  • Krishna Acharya

    New Mexico State University

  • Timothy N Lambert

    Sandia National Laboratories, Department of Materials, Devices, and Energy Technologies, Sandia National Laboratories, Albuquerque, New Mexico 87185

  • Igor Vasiliev

    New Mexico State University, Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003

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• The interaction of lithium with a monolayer of graphene monoxide

  ORAL

  March 17, 2022, 10:24 AM – March 17, 2022, 10:36 AM

  Publication: Danylo Radevych, Marija Gajdardziska-Josifovska, Carol J. Hirschmugl, and Michael Weinert
  The Journal of Physical Chemistry C 2021 125 (22), 11820-11827
  DOI: 10.1021/acs.jpcc.1c01069

  Presenters

  • Danylo Radevych

    University of Wisconsin - Milwaukee, COnovate Inc.

  Authors

  • Danylo Radevych

    University of Wisconsin - Milwaukee, COnovate Inc.

  • Marija Gajdardziska-Josifovska

    University of Wisconsin - Milwaukee, COnovate Inc.

  • Carol J Hirschmugl

    COnovate Inc.

  • Michael Weinert

    University of Wisconsin - Milwaukee, Department of Physics, University of Wisconsin, Milwaukee, Wisconsin 53211, United States

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• Deep Learning Method to Accelerate Discovery of Effective Doping in Sr_1-xR_xFe_1-yM_yO_3-δ Oxygen Carriers for Chemical Looping Air Separation

  ORAL

  March 17, 2022, 10:36 AM – March 17, 2022, 10:48 AM

  Presenters

  • Ali Ramazani

    National Energy Technology Laboratory, 626 Cochrans Mill Road, P.O. Box 10940, Pittsburgh, PA 15236-0940, USA

  Authors

  • Ali Ramazani

    National Energy Technology Laboratory, 626 Cochrans Mill Road, P.O. Box 10940, Pittsburgh, PA 15236-0940, USA

  • Eric J Popczun

    National Energy Technology Laboratory, 626 Cochrans Mill Road, P.O. Box 10940, Pittsburgh, PA 15236-0940, USA

  • Sittichai Natesakhawat

    National Energy Technology Laboratory, 626 Cochrans Mill Road, P.O. Box 10940, Pittsburgh, PA 15236-0940, USA

  • Jonathan W Lekse

    National Energy Technology Laboratory, 626 Cochrans Mill Road, P.O. Box 10940, Pittsburgh, PA 15236-0940, USA

  • Yuhua Duan

    Natl Energy Technology Lab, National Energy Technology Laboratory, 626 Cochrans Mill Road, P.O. Box 10940, Pittsburgh, PA 15236-0940, USA, National Energy Technology Laboratory, US DOE

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• Rashba Spin-Splitting and Anomalous Spin Textures in the Bulk Ferroelectric Oxide Perovskite KIO₃

  ORAL

  March 17, 2022, 10:48 AM – March 17, 2022, 11:00 AM

  Presenters

  • Sajjan Sheoran

    Indian Institute of Technology Delhi, New Delhi

  Authors

  • Sajjan Sheoran

    Indian Institute of Technology Delhi, New Delhi

  • Saswata Bhattachara

    Indian Institute of Technology Delhi, Indian Institute of Technology Delhi, New Delhi, Indian Institute of Techknowlogy, Delhi, India

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• Estimation of the Binary Interaction Parameters of the aNRTL Model using Molecular Simulations

  ORAL

  March 17, 2022, 11:00 AM – March 17, 2022, 11:12 AM

  Publication: Rajasi Shukre, Rajesh Khare, Chau-Chyun Chen, "Estimation of the Binary Interaction Parameters of the aNRTL Model using Molecular Simulations" (Manuscript in preparation)

  Presenters

  • Rajasi Shukre

    Texas Tech University

  Authors

  • Rajasi Shukre

    Texas Tech University

  • Rajesh Khare

    Texas Tech Univ

  • Chau-Chyun Chen

    Texas Tech University

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• Thermoelectric behaviour of CuFeS₂ from DFT simulations

  ORAL

  March 17, 2022, 11:12 AM – March 17, 2022, 11:24 AM

  Presenters

  • Vikram Vikram

    Department of Chemistry, University of Reading, UK

  Authors

  • Vikram Vikram

    Department of Chemistry, University of Reading, UK

  • Frances Towers-Tompkins

    Department of Chemistry, University of Reading, UK

  • Sahil Tippireddy

    Department of Chemistry, University of Reading, UK

  • Anthony V Powell

    Department of Chemistry, University of Reading, UK

  • Umesh V Waghmare

    Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, Jawaharlal Nehru Centre for Advanced Scientific Research, India

  • Ricardo Grau-Crespo

    Department of Chemistry, University of Reading, Department of Chemistry, University of Reading, UK

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• Modeling Li Dendrite Formation in All-solid-state Lithium-ion Batteries

  ORAL

  March 17, 2022, 11:24 AM – March 17, 2022, 11:36 AM

  Presenters

  • Zhuolin Xia

    Stony Brook University (SUNY)

  Authors

  • Zhuolin Xia

    Stony Brook University (SUNY)

  • Dilip Gersappe

    Stony Brook University, Stony Brook University (SUNY)

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• Novel Two dimensional MA₂N₄ (M=transition metal, A=Si, Ge) Materials for Renewable Energy Applications

  ORAL

  March 17, 2022, 11:36 AM – March 17, 2022, 11:48 AM

  Publication: Novel Two-Dimensional MA2N4 Materials for Photovoltaic and Spintronic Applications
  Asha Yadav, Jiban Kangsabanik, Nirpendra Singh, and Aftab Alam
  The Journal of Physical Chemistry Letters 2021 12 (41), 10120-10127
  DOI: 10.1021/acs.jpclett.1c02650

  Presenters

  • Asha S Yadav

    Indian Institute of Technology Bombay

  Authors

  • Asha S Yadav

    Indian Institute of Technology Bombay

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• Stability limits and Mechanical Behaviors of Methane Gas Hydrates for use in Greenhouse Gas Mitigation Technologies

  ORAL

  March 17, 2022, 11:48 AM – March 17, 2022, 12:00 PM

  Presenters

  • Xiaodan Zhu

    McGill University

  Authors

  • Xiaodan Zhu

    McGill University

  • Alejandro Rey

    McGill Univ

  • Phillip Servio

    McGill University

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