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Modelling electrochemical systems with finite field molecular dynamics


Zhang, Chao; Sayer, Thomas; Hutter, Jürg; Sprik, Michiel (2020). Modelling electrochemical systems with finite field molecular dynamics. JPhys Energy, 2(3):032005.

Abstract

Physical chemistry of electric double layers and ionic solutions plays a fundamental role in energy related applications such as electrocatalysis, super-capacitors, fuel cells, lithium/sodium ion batteries. A realistic representation of these electrochemical systems requires treating electronic, structural and dynamic properties on an equal footing. Density functional theory based molecular dynamics (DFTMD) is perhaps the only approach that can provide a consistent atomistic description. However, one of the challenges in DFTMD modelling of electrochemical systems is the slow convergence of the polarization $\mathbf{P}$, where $\mathbf{P}$ is the central quantity connecting to all electrical properties (the dielectric constant, the Helmholtz capacitance and the ionic conductivity). Here, we summarize our recent progress on developing finite field MD for computing electrical properties. Discussions on notable extensions and outlook for future works are also given.

Abstract

Physical chemistry of electric double layers and ionic solutions plays a fundamental role in energy related applications such as electrocatalysis, super-capacitors, fuel cells, lithium/sodium ion batteries. A realistic representation of these electrochemical systems requires treating electronic, structural and dynamic properties on an equal footing. Density functional theory based molecular dynamics (DFTMD) is perhaps the only approach that can provide a consistent atomistic description. However, one of the challenges in DFTMD modelling of electrochemical systems is the slow convergence of the polarization $\mathbf{P}$, where $\mathbf{P}$ is the central quantity connecting to all electrical properties (the dielectric constant, the Helmholtz capacitance and the ionic conductivity). Here, we summarize our recent progress on developing finite field MD for computing electrical properties. Discussions on notable extensions and outlook for future works are also given.

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Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:13 July 2020
Deposited On:03 Dec 2020 16:24
Last Modified:03 Dec 2020 16:24
Publisher:IOP Publishing
ISSN:2515-7655
OA Status:Gold
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1088/2515-7655/ab9d8c

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