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

Abstract

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.

Authors:
ORCiD logo [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Quantum Simulations Group. Physical and Life Sciences Directorate
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Fuel Cell Technologies Office (EE-3F); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1512624
Alternate Identifier(s):
OSTI ID: 1479569
Report Number(s):
LLNL-JRNL-754188
Journal ID: ISSN 0020-7608; 940752
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Volume: 119; Journal Issue: 1; Journal ID: ISSN 0020-7608
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
energy conversion and storage; first-principles simulations; liquid electrolytes

Citation Formats

Pham, Tuan Anh. Ab initio simulations of liquid electrolytes for energy conversion and storage. United States: N. p., 2018. Web. doi:10.1002/qua.25795.
Pham, Tuan Anh. Ab initio simulations of liquid electrolytes for energy conversion and storage. United States. doi:10.1002/qua.25795.
Pham, Tuan Anh. Wed . "Ab initio simulations of liquid electrolytes for energy conversion and storage". United States. doi:10.1002/qua.25795.
@article{osti_1512624,
title = {Ab initio simulations of liquid electrolytes for energy conversion and storage},
author = {Pham, Tuan Anh},
abstractNote = {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.},
doi = {10.1002/qua.25795},
journal = {International Journal of Quantum Chemistry},
issn = {0020-7608},
number = 1,
volume = 119,
place = {United States},
year = {2018},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on October 10, 2019
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Cited by: 2 works
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