Computation 4

Wednesday, October 30, 2013: 14:00-18:00
Sutter Room, Tower 3, 6th Floor (Hilton San Francisco Union Square)
Chairs:
Maria K. Y. Chan, PhD and Craig Andrew James Fisher, DPhil
14:00
584
Improving Li2O2 Conductivity Via Polaron Preemption: First Principles Study of Si Doping
Vladimir Timoshevskii, Ph.D., Institut de Recherche d'Hydro-Québec (IREQ); Zimin Feng, Ph.D., Institut de Recherche d'Hydro-Québec (IREQ); Kirk H Bevan, Ph.D., McGill University; John B. Goodenough, Ph.D., The University of Texas at Austin; Karim Zaghib, Institut de Recherche d'Hydro-Québec (IREQ)
 
585
Modeling of Fundamental Charge Transfer Processes in Stable Free-Radical Organic Polymers (Cancelled)
14:40
586
Li-Ion Disolvation and Transport Through Model SEI/Electrolyte Interface
Dmitry Bedrov, Ph.D., The University of Utah; Oleg Borodin, U.S. Army Research Laboratory
15:00
587
Predicting the Electrochemical Behavior of Lithium Nitrite in Aprotic Solvents
Vyacheslav S Bryantsev, Ph.D, LIOX Power, Inc.; Jasim Uddin, Ph.D, LIOX Power, Inc.; Vincent Giordani, Ph.D, LIOX Power, Inc.; Wesley Thomas Walker, Ph.D, LIOX Power, Inc.; Gregory V Chase, LIOX Power, Inc.; Dan Addison, LIOX Power, Inc.
15:20
588
Oxygen Transport in Porous Cathodes of Li-O Cells: A Simplified Model Approach
Thomas Schied, Leibniz Institute for Solid State and Materials Research, Dresden, Germany; Frieder Scheiba, Dr., Helmholtz-Institute Ulm for Electrochemical Energy Storage, Ulm, Germany; Helmut Ehrenberg, Professor Dr., Helmholtz-Institute Ulm for Electrochemical Energy Storage, Ulm, Germany; Jürgen Eckert, Professor Dr., Technical University Dresden, Dresden, Germany
15:40
Break
 
589
Understanding the Role of Graphene Oxide in Li/S Cells From Quantum Mechanics Calculations (Cancelled)
16:20
590
Lithium-Air Batteries: A DFT-MD Study of Li+ + O2*– and LiO2* in DMSO and PC electrolytes
Johan Scheers, Chalmers University of Technology; Keitaro Sodeyama, International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science (NIMS); Zdenek Futera, National Institute for Materials Science; Yoshitaka Tateyama, International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science (NIMS)
16:40
591
DFT Study On Effects of CO2 Contamination in Non-Aqueous Li-Air Batteries
Yedilfana Setarge Mekonnen, PhD Student, Department of Energy Conversion and Storage, Technical University of Denmark, Frederiksborgvej 399 Building 238, DK-4000 Roskilde, Denmark.
17:00
592
How NiOOH Electrode in Ni-MH Battery Works: First Principles Molecular Dynamics Analysis
Tamio Ikeshoji, Dr., Tohoku University; Minoru Otani, National Institute of Advanced Industrial Science and Technology; Tetsuya Morishita, National Institute of Advanced Industrial Science and Technology; Kunihiro Nobuhara, Battery Research Division, Toyota Motor Corporation; Shigeki Sato, Battery Research Division, Toyota Motor Corporation; Ikutaro Hamada, Tohoku University; Shin-ichi Orimo, Tohoku University
17:20
593
Simulation of Electrolyte Composition Effects On High Energy Lithium-Ion Cells
Robert Spotnitz, PhD, Battery Design LLC; Kevin L. Gering, Idaho National Laboratory; Steve Hartridge, CD-adapco; Gaetan Damblanc, CD-adapco
17:40
594
DFT-MD Study of Additive Effects On Reductive Decomposition of Carbonate-Based Solvent Toward Solid Electrolyte Interphase Formation
Keitaro Sodeyama, International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science (NIMS); Keisuke Ushirogata, Research and Development Management Headquarters, FUJIFILM Corporation; Yukihiro Okuno, Research and Development Management Headquarters, FUJIFILM Corporation; Yoshitaka Tateyama, International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science (NIMS)
See more of: B4: Computational Science of Battery Materials
See more of: Batteries, Fuel Cells, and Energy Conversion
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