Topic 8: Computational Work I

444

Prediction of the Lithiation Process of Transition Metal Oxides (Co₃O₄ and NiO) for Lithium-Ion Batteries from First Principles

Z. Yao, S. Kim (Northwestern University), M. Aykol (Northwestern University, Lawrence Berkeley National Laboratory), Q. Li, J. Wu, V. Dravid, and C. Wolverton (Northwestern University)

445

Graphite Phase Behavior during Lithium(de)Intercalation

M. Z. Bazant, R. B. Smith (Massachusetts Institute of Technology), Y. Guo (Department of Chemistry, Columbia University), Z. Yu, D. Efetov, J. Wang (Columbia University), P. Kim (Harvard University), and L. Brus (Columbia University)

446

Shifting the Temperature Distribution within Lithium-Ion Pouch Cells Based on Contact and Bulk Resistance Variations at Its Terminals

A. Rheinfeld (Technical University of Munich (TUM)), S. V. Erhard (TU München, EES), E. Höffer, K. Schmidt (Technical University of Munich (TUM)), and A. Jossen (TU München, EES)

447

An Efficient Thermal-Electrochemical Simulation of Lithium-Ion Battery (Cancelled)

448

How Mixing Tetraglyme with Ionic Liquid Changes Volumetric and Transport Properties: An Experimental and Computational Study

Y. Zhang and E. J. Maginn (University of Notre Dame)

449

First Principles Study of the Interfacial Structure Between Spinel LiMn₂O₄ and Protective Thin Films

R. Warburton (Purdue University), H. Iddir, L. Curtiss, J. W. Elam (Argonne National Laboratory), and J. Greeley (Purdue University)

450

Mathematical Modelling and Analysis of Solvent Drying in Electrode Processing for Battery Manufacturing

N. Susarla, S. Ahmed, and D. W. Dees (Argonne National Laboratory)

451

Electrochemical Li-Ion Batteries Modelisation for EV

A. Falconi (Renault / CEA / Université de Grenoble Alpes), D. Sicsic (Groupe Renault), R. Cornut (CEA-Saclay), and C. Lefrou (Université de Grenoble Alpes / CNRS / LEPMI)

452

Investigations of Doping and Dissolution in Lithium Transition Metal Oxides Using Density Functional Theory Methods (Cancelled)

453

A Fundamental Study of Lithium Superoxide in Li-O₂ Batteries

K. C. Lau, J. Lu (Argonne National Laboratory), D. Zhai (Argonne national Laboratory), H. H. Wang (Materials Science Division, Argonne National Laboratory), X. Luo, P. Redfern (Argonne National Laboratory), M. Asadi (University of Illinois at Chicago), J. Wen, D. Miller (Argonne National Laboratory), A. salehi-Khojin (University of Illinois at Chicago), L. Curtiss (Argonne National Laboratory), and K. Amine (Chemical Sciences/Engineering Division, ANL)

454

Mathematical Model to Understand Effects of Cell Temperature Gradients on Lithium Ion Battery Performance

R. Deshpande and W. Moore (Ford Motor Company)

455

Chemical-Mechanical Coupling: Stress Effect on Lithiation of Amorphous Si

M. Wang and X. Xiao (Michigan State University)

456

Materials Design Guidelines for All-Solid-State Batteries

Y. E. Wang, W. D. Richards (Massachusetts Institute of Technology), L. J. Miara (Samsung Electronics), J. C. Kim (Massachusetts Institute of Technology), and G. Ceder (University of California, Berkeley)

457

A Multiple Particles Model for Super Lithium Ion Capacitor (Cancelled)

458

Multi-Scale Modeling of Multi-Physics Processes in Lithium Ion Battery Cells

A. Salvadori (University of Brescia, University of Notre Dame) and M. Magri (University of Brescia)

459

Comparative Study on Experiment and Simulation of Power Prediction of Lithium-Ion Batteries

J. Park, W. A. Appiah, S. Byun, D. Yeon (Hanbat National University), H. J. Kim, T. S. Kim (Sebang Global Battery Co., Ltd.), M. H. Ryou, and Y. M. Lee (Hanbat National University)

460

Analysis of Li Dendrite Formation on Graphite Anode Based on Realistic Electrode Microstructure Using Numerical Simulation

B. Yan (Shanghai Jiao Tong University), C. Lim (Indiana University Purdue University Indianapolis), L. Yin (University of Illinois, Urbana), and L. Zhu (Indiana University Purdue University Indianapolis)

461

Modelling of Li⁺ and Na⁺ Conduction Under Electric Fields in Organic Ionic Plastic Crystals

E. Jónsson, F. Chen, and M. Forsyth (Deakin University)

462

Atomistic Structural Evolution and Li Trapping Due to Delithiation Rates in Si Electrodes

K. J. Kim, Y. Qi, J. A. Wortman, and S. Y. Kim (Michigan State University)

463

Explaining Key Properties of Lithiating TiO₂-Anatase: A Phase Field Model for Materials with Multiple Phases

N. de Klerk, A. Vasileiadis (Delft University of Technology), R. B. Smith, M. Z. Bazant (Massachusetts Institute of Technology), and M. Wagemaker (Delft University of Technology)