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. <br>Patrizio Graziosi and Neophytos Neophytou, "Bipolar conduction asymmetries lead to high thermoelectric power factor" To be submitted in Appl. Physics Lett., 2021.<br><br>

  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<br>The Journal of Physical Chemistry C 2021 125 (22), 11820-11827 <br>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<br>Asha Yadav, Jiban Kangsabanik, Nirpendra Singh, and Aftab Alam<br>The Journal of Physical Chemistry Letters 2021 12 (41), 10120-10127<br>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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