I05 - Multi-Scale Materials Theory and Computation

Thursday, 17 October 2019: 13:00-17:20
Room 216 (The Hilton Atlanta)
Chairs:
Brandon C. Wood and Zhiwen Ma
13:00
(Invited) Multiscale Modeling of Reactive Interfaces in Support of the DOE Energy Materials Network
B. C. Wood (Lawrence Livermore National Laboratory)
13:30
(Invited) SCAN Meta-GGA: An Accurate, Efficient, and Physically Sound Density Functional for Materials Discovery and Design
J. Sun (Tulane)
14:00
(Invited) Atomistic Simulations of Hydrogen Storage Materials
X. Zhou, C. Spataru, V. Stavila, M. D. Allendorf (Sandia National Laboratories), S. Kang, T. W. Heo, and B. C. Wood (Lawrence Livermore National Laboratory)
14:30
(Invited) Atomic Scale Models of PGM-Free ORR Electrocatalysts: Activity, Stability, and Experimental Signatures of Active Site Structures within the Electrocatalysis Consortium
E. F. Holby (Los Alamos National Laboratory)
15:00
(Invited) Mesoscale Modeling of Solid-State Hydrogen Storage Mechanisms
T. W. Heo, S. Kang (Lawrence Livermore National Laboratory), X. Zhou (Sandia National Laboratories), R. Shi, and B. C. Wood (Lawrence Livermore National Laboratory)
15:30
Break
15:50
(Invited) Development of a Multiscale Approach for Modeling Fuel Cell Electrodes
L. M. Pant (Lawrence Berkeley National Laboratory), A. Chowdhury (University of California, Berkeley, Lawrence Berkeley National Laboratory), and A. Z. Weber (Lawrence Berkeley National Laboratory)
16:20
(Invited) Activity and Stability of Atomically Dispersed (AD) Fe-C-N ORR Catalyst in Polymer Electrolyte Fuel Cell Environment
R. Ahluwalia, X. Wang (Argonne National Laboratory), L. Osmieri, K. C. Neyerlin (National Renewable Energy Laboratory), and H. T. Chung (Los Alamos National Laboratory)
16:50
(Invited) Performance Modeling of Hydrogen-Production Electrolysis Cells for Scaling up Electrochemical Materials
Z. Ma, L. Witteman (National Renewable Energy Laboratory), H. Boyer (University of South Carolina), J. Gifford (University of Colorado, Boulder), and W. Callahan (National Renewable Energy Laboratory)
See more of: I05: Crosscutting Materials Innovation for Transformational Chemical and Electrochemical Energy Conversion Technologies 3
See more of: Fuel Cells, Electrolyzers, and Energy Conversion
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