Modeing of Electrochemisty and Interfaces I

Wednesday, October 14, 2015: 08:00-12:00
101-B (Phoenix Convention Center)
Chairs:
Gyeong S Hwang and Haegyeom Kim
08:00
175
(Invited) Computational Design of Electrolytes for Lithium-Ion Batteries
S. P. Ong, Z. Deng (University of California, San Diego), B. Radhakrishnan (University of California, San Diego), L. Cheng (Argonne National Lab), X. Qu (Joint Center for Energy Storage Research (JCESR)), R. Assary (Materials Science Division, Argonne National Laboratory), A. Jain (Lawrence Berkeley National Laboratory), N. N. Rajput (Joint Center for Energy Storage Research), K. A. Persson (Joint Center for Energy Storage Research (JCESR)), and L. Curtiss (Materials Science Division, Argonne National Laboratory)
08:40
176
Modeling the Mechanical and Electrochemical Response of All-Solid-State Lithium-Ion Batteries
G. Bucci, T. Swamy, X. Chen, Y. M. Chiang (Massachusetts Institute of Technology), and W. C. Carter (Massachusetts Institute of Technology)
09:00
177
Electrolyte Properties of Li4P2S6 -- Simulations and Comparison with Experiment
N. A. W. Holzwarth (Wake Forest University), Z. D. Hood (Oak Ridge National Laboratory), and M. J. Kirkham (Oak Ridge National Laboratory)
09:20
178
Theory and Simulation of Space Charge Layers in All Solid State Batteries
A. Latz (Helmholtz Institute Ulm (HIU), German Aerospace Center (DLR)), C. Yada (Toyota Motor Corporation), and S. Braun (German Aerospace center (DLR), Germany, Helmholtz Institute Ulm)
09:40
Break
10:00
197
(Invited) What's New with Metal-Oxygen Batteries? a Multi-Scale Perspective
D. J. Siegel (University of Michigan)
10:40
180
Simulating an Applied Voltage in Molecular Dynamics Using Charge Optimized Many Body (COMB3) Potentials
A. C. Antony, S. A. Akhade, T. Liang (University of Florida), M. J. Janik (The Pennsylvania State University), J. K. Maranas (The Pennsylvania State University), and S. B. Sinnott (University of Florida)
11:00
181
Dielectric Properties of Ethylene Carbonate and Propylene Carbonate Using Molecular Dynamics Simulations
X. You (Tulane University), M. Chaudhari (Sandia National Laboratories), S. Rempe (Sandia National Laboratories), and L. R. Pratt (Tulane University)
 
182
Effective Diffusivity of Electrolyte in Porous Structure Using a Three-Dimensional Random Pore Network Model (Cancelled)
11:40
183
First-Principles Study of Li-Ion Diffusion Mechanism in Highly Concentrated Li-Salt Electrolye
K. Sodeyama (Kyoto University, National Institute for Materials Science (NIMS)), Y. Yamada (The University of Tokyo, Kyoto University), A. Yamada (The University of Tokyo, ESICB, Kyoto University), and Y. Tateyama (National Institute for Materials Science (NIMS), Kyoto University)
See more of: A02: Batteries - Theory, Modeling, and Simulation
See more of: Batteries and Energy Storage
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