Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 119, Issue 1, Pages -Publisher
WILEY
DOI: 10.1002/qua.25795
Keywords
energy conversion and storage; first-principles simulations; liquid electrolytes
Categories
Funding
- U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office
- LLNL Laboratory Directed Research and Development Program [18-LW-064]
- U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences
- U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
- Scientific Discovery through Advanced Computing (SciDAC)
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Understanding physicochemical properties of liquid electrolytes is essential for predicting and optimizing device performance for a wide variety of emerging energy technologies, including photoelectrochemical water splitting, supercapacitors, and batteries. In this work, we review recent progress and open challenges in predicting structural, dynamical, and electronic properties of the liquids using first-principles approaches. We briefly summarize the basic concepts of first-principles molecular dynamics (FPMD), and we discuss how FPMD methods have enriched our understanding of a number of liquids, including aqueous solutions, organic electrolytes and ionic liquids. We also discuss technical challenges in extending FPMD simulations to the study of liquid electrolytes in more complex environments, including the interface between electrolytes and electrodes, which is a key component in many energy storage and conversion systems.
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