Modeing of Electrochemisty and Interfaces III

Thursday, October 15, 2015: 08:00-12:00
101-B (Phoenix Convention Center)
Chairs:
Kevin Leung and Yue Qi
08:00
190
(Invited) Challenges with Quantum Chemistry-Based Screening of Electrochemical Stability of Lithium Battery Electrolytes
O. Borodin (U.S. Army Research Laboratory), M. Olguin, C. Spear, K. Leiter (US Army Research Laboratory), J. Knap, G. Yushin (Georgia Institute of Technology), A. Childs (US Army Research Laboratory), and K. Xu (Center for Research on Extreme Batetries)
08:40
191
Computational Analysis of Solvent Effects on Electron Transfer in Organic Radical Battery Cathode Materials
T. Kemper (NREL, National Renewable Energy Laboratory), R. E. Larsen (National Renewable Energy Laboratory), and T. Gennett (National Renewable Energy Laboratory)
09:00
192
High Throughput Approach to Accelerate Electrolyte Discovery for Batteries
N. N. Rajput (Joint Center for Energy Storage Research, Lawrence Berkeley National Laboratory), X. Qu (Joint Center for Energy Storage Research (JCESR)), and K. A. Persson (Joint Center for Energy Storage Research (JCESR))
09:20
193
A Double-Layer Model for Describing the Effect of Solvation and Adsorption of Ions on Electrode Surfaces in Batteries
J. Lück (German Aerospace Center (DLR), Helmholtz Institute Ulm (HIU)) and A. Latz (German Aerospace Center (DLR), Helmholtz Institute Ulm (HIU))
09:40
Break
10:00
194
(Invited) Understanding Lithiation Mechanisms in Silicon-Based Nanomaterials from First Principles
G. S. Hwang (University of Texas at Austin)
10:40
195
Simulation and Modelling of the Solid Electrolyte Interphase with Varying Porosity
F. Single, E. Karaca, B. Horstmann (German Aerospace Center (DLR), Helmholtz Institute Ulm (HIU)), and A. Latz (German Aerospace Center (DLR), Helmholtz Institute Ulm (HIU))
11:00
196
Using Smoothed Boundary Method for Simulating Interfacial Transport in Electrochemical Dynamics
M. J. Choe, H. C. Yu (University of Michigan), and K. Thornton (University of Michigan)
 
179
(Invited) Applications of the Reaxff Force Field for Identifying Reactive Properties for Complex Battery Materials and Interfaces (Cancelled)
See more of: A02: Batteries - Theory, Modeling, and Simulation
See more of: Batteries and Energy Storage
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