Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF

Journal Article · Thu Dec 01 00:00:00 EST 2011 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/jp210345b· OSTI ID:1382047

Bedrov, Dmitry ^[1]; Smith, Grant D. ^[2]; van Duin, Adri C. T. ^[3]

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1. Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112, United States
2. Wasatch Molecular, Inc., Salt Lake City, Utah 84103, United States
3. Department of Nuclear and Mechanical Engineering, Pennsylvania State University, State College, Pennsylvania 16802, United States

• Research Organization: Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• DOE Contract Number: ERKCC61
• OSTI ID: 1382047
• Journal Information: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 116, Issue 11; Related Information: FIRST partners with Oak Ridge National Laboratory (lead); Argonne National Laboratory; Drexel University; Georgia State University; Northwestern University; Pennsylvania State University; Suffolk University; Vanderbilt University; University of Virginia; ISSN 1089-5639
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

catalysis (heterogeneous)
solar (fuels)
energy storage (including batteries and capacitors)
hydrogen and fuel cells
electrodes - solar
mechanical behavior
charge transport
materials and chemistry by design
synthesis (novel materials)