Computational Modeling of Materials for Energy Applications I

Presentations

• Ab initio Studies of the Electrochemical Properties of Zn and ZnO in Rechargeable Zn/MnO2 Batteries

  ORAL

  March 16, 2022, 4:00 PM – March 16, 2022, 4:12 PM

  Presenters

  • Birendra A Magar

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

  Authors

  • Birendra A Magar

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

  • Nirajan Paudel

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

  • 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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• Magnetic structure, mechanical stability and thermoelectric properties of Quaternary Heusler Alloys: First-principles calculations

  ORAL

  March 16, 2022, 4:12 PM – March 16, 2022, 4:24 PM

  Presenters

  • Hind Alqurashi

    university of arkansas

  Authors

  • Hind Alqurashi

    university of arkansas

  • Bothina Hamad

    University of Arkansas

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• Origin of Rashba Spin Splitting and Strain Tunability in Ferroelectric Bulk CsPbF₃

  ORAL

  March 16, 2022, 4:24 PM – March 16, 2022, 4:36 PM

  Publication: J. Phys. Chem. Lett. 2021, 12, 39, 9539–9546

  Presenters

  • Preeti Bhumla

    Indian Institute of Technology Delhi, New Delhi

  Authors

  • Preeti Bhumla

    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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• Development of a universal machine learning descriptor from density functional theory data of ion adsorption and diffusion properties on Sulfer-functionalized MXenes for battery applicatations

  ORAL

  March 16, 2022, 4:36 PM – March 16, 2022, 4:48 PM

  Presenters

  • Gracie Chaney

    University of Maryland, Baltimore County

  Authors

  • Gracie Chaney

    University of Maryland, Baltimore County

  • Akram Ibrahim

    University of Maryland Baltimore County, University of Maryland, Baltimore County

  • Deniz Cakir

    University of North Dakota

  • Can Ataca

    University of Maryland, Baltimore County

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• Predicting Lithium Transport Mechanisms Using Solvent Metrics With Experimentally-Validated Classical Molecular Dynamics Simulations

  ORAL

  March 16, 2022, 4:48 PM – March 16, 2022, 5:00 PM

  Presenters

  • Emily J Crabb

    Massachusetts Institute of Technology MI

  Authors

  • Emily J Crabb

    Massachusetts Institute of Technology MI

  • Graham A Leverick

    Massachusetts Institute of Technology

  • Ryan Stephens

    Shell International Exploration & Production Inc.

  • Yang Shao-Horn

    Massachusetts Institute of Technology

  • Jeffrey C Grossman

    Massachusetts Institute of Technology MIT

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• Thermoelectric properties of ternary Zintl-phase XAgP (X= Sr, Ag) compounds

  ORAL

  March 16, 2022, 5:00 PM – March 16, 2022, 5:12 PM

  Presenters

  • Rakshanda Dhawan

    Indian Institute of Technology, Roorkee

  Authors

  • Rakshanda Dhawan

    Indian Institute of Technology, Roorkee

  • Hem C Kandpal

    Indian Institute of Technology Roorkee, Indian Institute of Technology, Roorkee

  • Tashi Nautiyal

    Indian Institute of Technology, Roorkee

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• Multi-mechanistic Strategies for Novel Solid Electrolytes with Superior Properties

  ORAL

  March 16, 2022, 5:12 PM – March 16, 2022, 5:24 PM

  Presenters

  • Hong Fang

    Virginia Commonwealth University

  Authors

  • Hong Fang

    Virginia Commonwealth University

  • Purusottam Jena

    Virginia Commonwealth University

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• Simulating streaming current output of water evaporation driven carbon nanogenerator.

  ORAL

  March 16, 2022, 5:24 PM – March 16, 2022, 5:36 PM

  Publication: manuscript submitted for publication: "Multiphysics simulation explaining the behaviour of evaporation-driven nanoporous generators"

  Presenters

  • Lassi Hällström

    Aalto University

  Authors

  • Lassi Hällström

    Aalto University

  • Tomi Koskinen

    Aalto University

  • Camilla Tossi

    Aalto University

  • Taneli Juntunen

    Aalto University

  • Ilkka Tittonen

    Aalto University

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• Exploring low lattice thermal conductivity materials using chemical bonding principles

  ORAL

  March 16, 2022, 5:36 PM – March 16, 2022, 5:48 PM

  Publication: https://arxiv.org/abs/2107.04955

  Presenters

  • Jiangang He

    University of Science and Technology Beijing

  Authors

  • Jiangang He

    University of Science and Technology Beijing

  • Yi Xia

    Northwestern University

  • Wenwen Li

    Ningbo Institute of Industrial Technology

  • Koushik Pal

    Northwestern University

  • Yizhou Zhu

    Northwestern University

  • Mercouri G Kanatzidis

    Northwestern University

  • Christopher M Wolverton

    Northwestern University

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• Vacancy assisted oxygen redox stability in Na-cathode

  ORAL

  March 16, 2022, 5:48 PM – March 16, 2022, 6:00 PM

  Publication: Abate, Iwnetim I., et al. "Coulombically-stabilized oxygen hole polarons enable fully reversible oxygen redox." Energy & Environmental Science 14.9 (2021): 4858-4867.

  Presenters

  • Kuan H Hsu

    Stanford University

  Authors

  • Kuan H Hsu

    Stanford University

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• Theoretical Insights of Excitonic Effect in Lead Bromide Perovskites

  ORAL

  March 16, 2022, 6:00 PM – March 16, 2022, 6:12 PM

  Publication: Appl. Phys. Lett. 118, 192103 (2021)

  Presenters

  • Manjari Jain

    Indian Institute of Technology Delhi

  Authors

  • Manjari Jain

    Indian Institute of Technology 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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• Tuning Ionic Conductivity and Stability of Li₁₀SnP₂S₁₂ Solid-State Electrolyte

  ORAL

  March 16, 2022, 6:12 PM – March 16, 2022, 6:24 PM

  Presenters

  • Santosh KC

    San Jose State University

  Authors

  • Santosh KC

    San Jose State University

  • Dirar Mashaleh

    San Jose State University

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• Kinetics of CdTe(100) sublimation

  ORAL

  March 16, 2022, 6:24 PM – March 16, 2022, 6:36 PM

  Presenters

  • Indiras Khatri

    University of Toledo

  Authors

  • Indiras Khatri

    University of Toledo

  • Jacques G Amar

    University of Toledo

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• Ab initio study of Cs-containing uranium oxides

  ORAL

  March 16, 2022, 6:36 PM – March 16, 2022, 6:48 PM

  Presenters

  • Eunja Kim

    The University of Texas at El Paso (UTEP)

  Authors

  • Eunja Kim

    The University of Texas at El Paso (UTEP)

  • Eduardo Montoya

    University of Nevada, Las Vegas (UNLV)

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