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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]
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  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 Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Org.:
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)
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:
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:
25 ENERGY STORAGE; 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.
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Pham, Tuan Anh. Ab initio simulations of liquid electrolytes for energy conversion and storage. United States. https://doi.org/10.1002/qua.25795
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Pham, Tuan Anh. Wed . "Ab initio simulations of liquid electrolytes for energy conversion and storage". United States. https://doi.org/10.1002/qua.25795. https://www.osti.gov/servlets/purl/1512624.
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@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},
number = 1,
volume = 119,
place = {United States},
year = {Wed Oct 10 00:00:00 EDT 2018},
month = {Wed Oct 10 00:00:00 EDT 2018}
}
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https://doi.org/10.1002/qua.25795
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Cited by: 13 works
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Figures / Tables:

FIGURE 1 FIGURE 1: Oxygen-oxygen and oxygen-hydrogen radial distribution functions of liquid water as computed using a dielectric-dependent hybrid (DDH) functional at 311 K, the PBE functional at 400 K, and the SCAN functional at 330 K. The experimental O-O radial distribution function, shown by the solid gray shaded area, is frommore » Skinner et al. and the O-H distribution function for light water is from Soper et al. Reprinted with permission from Gaiduk et al., copyright 2018 American Chemical Society.« less
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Sodium-Ion Batteries
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Massively Parallel First-Principles Simulation of Electron Dynamics in Materials
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Photoelectrochemical Cells
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Ab initio molecular dynamics calculations of ion hydration free energies
text, January 2009

Electronic Structure
book, September 2020

Perspective on density functional theory
text, January 2012

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