Modeling: From Elucidation of Physical Phenomena to Applications in Design III

Tuesday, 31 May 2016: 08:00-12:20
Aqua Salon E (Hilton San Diego Bayfront)
Chairs:
Svein Sunde and Robert Hillman
08:00
Introductory Remarks
08:10
2186
(Keynote) Formulation for the Treatment of Multiple Electrochemical Reactions and Associated Speciation for the Lithium-Silicon Electrode
M. W. Verbrugge, D. R. Baker, and X. Xiao (General Motors, R&D Center)
08:50
2187
(Invited) Numerical Simulations of Mass Transport Using Separation of Variables:  an Old Method Rejuvenated with Symbolic Algebra Software
T. Holm, S. Sunde, F. Seland (Norwegian University of Science and Technology), and D. A. Harrington (University of Victoria)
09:10
2188
(Invited) Theoretical Analysis of Turbulent Mass Transfer with Rotating Cylinders
J. Newman (Lawrence Berkeley National Laboratory)
09:30
Break
10:00
2189
KISSA® : A General User-Friendly Software for Accurate Investigation of Electrochemical Mechanism of Any Complexity
A. Oleinick, I. Svir, and C. A. Amatore (Ecole Normale Superieure & CNRS)
10:20
2190
(Invited) Nanoelectrochemical Modeling: Elucidation of the Reaction Mechanism
M. V. Mirkin, Y. Yu, M. Zhou (Queens College-CUNY), A. Oleinick, I. Svir, and C. A. Amatore (Ecole Normale Superieure & CNRS)
 
2191
First Principles Computational Study of Active and Stable Electrocatalysts for Oxygen Reduxtion and Evolution Reactions (Cancelled)
11:00
2192
(Invited) Determination of Solvation Populations and Dynamics in Electroactive Polymer Films By Modelling Time-Resolved Neutron Reflectivity
R. Hillman, R. Sapstead, K. Ryder, V. Ferreira, A. Ballantyne (University of Leicester), N. J. Steinke, R. Dalgliesh (STFC Rutherford Appleton Laboratory), C. Beebee, E. Watkins, R. Barker (Institut Laue Langevin), and E. Smith (Nottingham Trent University)
11:20
2193
(Invited) First-Principles Study of the Reduction Mechanisms of Ethylene Carbonate on the Amorphous Lithiated Surfaces of Silicon Anodes in Lithium-Ion Battery
C. L. Kuo and H. H. Chiang (National Taiwan University)
11:40
2194
First Principles Investigation of Photocatalytic Conversion Process at TiO2 Surfaces
D. Lee (Chonnam National University)
12:00
2195
Identifying the Electrochemical Conditions of Underpotential Deposition and Its Role in Shape-Controlled Synthesis from First Principles
S. Weitzner and I. Dabo (The Pennsylvania State University)
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