Agenda

Attendees

Agenda PDF

Research Opportunities in Electrochemical Energy Storage ‘Beyond Lithium Ion’: Computational Perspectives

Argonne National Laboratory/Theory and Computing Science Conference Center (240)

May 3-4, 2010

http://events.cels.anl.gov/ees-computational2010/

AGENDA – Day 1

Monday, May 3, 2010

7:00-8:00 Registration Open
7:30-8:00 Continental Breakfast
8:00-8:10 Opening Remarks Rick Stevens/Argonne
8:10-8:25 Symposium Overview Ray Bair/Argonne, Local Chair

J. Wells/Oak Ridge, Program Chair

Session 1: Next-Generation Lithium Batteries/Dr. Ray Bair, Argonne – Session Chair
8:25-9:15 Dr. Khalil Amine, Argonne National Laboratory

“Advances in Safe, High-Energy Lithium Batteries”

9:15-10:05 Dr. Ji-Guang (Jason) Zhang, Pacific Northwest National Laboratory
“Development of Li-Air Batteries for Ambient Operation”
10:05-10:20 Break
Session 2: Beyond Lithium-Ion Cells Dr. Winfried Wilcke, IBM Almaden – Session Chair
10:20-11:10 Dr. Trygve Burchardt, ReVolt Technologies

“Rechargeable Zinc-Air Batteries”

11:10-12:00 Dr. Paul Albertus & Dr. Boris Kozinsky, Bosch

“Macro- and nanoscale modeling of the Li-Air System”

12:00- 1:00 Lunch

W. Wilcke (IBM), R. Bair (Argonne), J. Wells (ORNL), J.  Zhang (PNNL)

“Vision for ‘Beyond Lithium Ion’ Symposia Series”

Session 3: Multiscale modeling of electrochemical cells/Dr. Claus Daniel, Oak Ridge – Session Chair
1:00-1:50 Prof. Ann Marie Sastry, University of Michigan

“Scale-Bridging Simulations and Experiments of Electrode Materials in Energetic Batteries”

1:50-2:15 Dr. Sreekanth Pannala, Oak Ridge National Laboratory

“Multiscale and Multiphysics Models for Interfacial and Bulk Processes in Electrochemical Systems”

2:15-2:40 Dr. Richard Muller, Sandia National Laboratory

“Modeling Thermal Abuse in Transportation Batteries”

2:40-3:10 Break
Session 4: Battery Design Software and High-Performance Computing/Dr. Alan Luntz, IBM Almaden – Session Chair
3:10-3:35 Prof. Lawrence R. Pratt, Tulane University

“Molecular Simulation of Electric Double-Layer Capacitors Based on Carbon Nanotube Forests”

3:35-4:00 Dr. Vincent Meunier, Oak Ridge National Laboratory

“Theoretical and Computational Modeling of Carbon-Based Supercapacitors”

Session 5: Design Software for Battery Components and Systems/ Dr. Jason Zhang, Pacific Northwest – Session Chair
4:00-4:25 Dr. Deepak Srivastava, Nanoexa

“Quantum Simulations based Li-ion Battery Materials Database and Design Software: Li-ion Mobility and Link to Discharge Curves”

4:25-4:50 Dr. Robert Spotnitz, Battery Design LLC

“Battery Engineering: Progress and Opportunities”

4:50-5:00 Announcements
5:00-7:00 Poster Session

AGENDA – DAY 2

Tuesday, May 4, 2010

7:00-8:00 Continental Breakfast
8:00-8:10 Opening Remarks – Announcements
Session 6: Li-Air Cathode Mechanisms/Dr. Alan Luntz, IBM Almaden – Session Chair
8:10-9:00 Dr. Jens Hummelshøj, TU-Denmark

“Oxygen electrode reactions in the Lithium-Air battery”

9:00-9:50 Dr. Ye Xu, Oak Ridge National Laboratory

“A First-Principles Study of the Nucleation of Lithium Oxides on Various Catalytic Materials”

9:50-10:05 Break
Session 6: Lithium-Air Cathode Mechanisms (Continued)/ Dr. Jack Wells, Oak Ridge – Session Chair
10:05-10:55 Dr. Alessandro Curioni, IBM Zurich Research Laboratory

“Fundamental Lithium-Air Cathode Reaction Mechanisms”

10:55-11:45 Dr. Jeff Greeley, Argonne National Laboratory

“Lithium Oxide/Peroxide Cluster and Nanoparticle Energetics from First Principles”

11:45- 12:45 Lunch

Dr. Gil Weigand, Oak Ridge National Laboratory

“Impact of Scalable Energy Storage in enabling Net-Zero-Energy Neighborhoods”

Session 6: Lithium-Air Cathode Mechanisms (Continued)/Dr. Larry Curtiss, Argonne – Session Chair
12:45-1:10 Dr. Vyacheslav Bryantsev, Liox Power

“Computational Study of Dimerization and Disproportationation of Lithium Superoxide LiO2

Session 7: Molecular Simulations of Electrode- Electrolyte Interfaces)/Dr. Larry Curtiss, Argonne – Session Chair
1:10-2:00 Prof. Grant Smith, University of Utah

“Molecular dynamics simulation studies of electrolyte-electrode interfaces for high-energy batteries”

2:00-2:25 Dr. Kevin Leung, Sandia National Laboratory

Ab-initio Molecular Dynamics Simulations of the Initial Stages of Solid-electrolyte Interphase Formation on Lithium Metal and Lithium-intercalated Graphite Anodes”

2:25-2:45 Break
Session 8: High-Performance Computing/Dr. Ray Bair, Argonne – Session Chair
2:45-3:35 Dr. Alan Gara, IBM Watson Research Laboratory

“Exascale Computing as an Opportunity for Predictive Battery Simulation”

3:35-4:00 Closing Remarks/Discussion Bair, Wells, Wilcke, Zhang
4:00 Close Symposium