Ab initio simulations of liquid electrolytes for energy conversion and storage

Pham, Tuan Anh

doi:10.1002/qua.25795

Title: Ab initio simulations of liquid electrolytes for energy conversion and storage

Journal Article · Wed Oct 10 00:00:00 EDT 2018 · International Journal of Quantum Chemistry

DOI:https://doi.org/10.1002/qua.25795· OSTI ID:1512624

^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Quantum Simulations Group. Physical and Life Sciences Directorate

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. 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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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Hydrogen Fuel Cell Technologies Office (HFTO); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1512624

Alternate ID(s):: OSTI ID: 1479569

Report Number(s):: LLNL-JRNL-754188; 940752

Journal Information:: International Journal of Quantum Chemistry, Vol. 119, Issue 1; ISSN 0020-7608

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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