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Multi-​scale simulation of electrode interfaces

Miller, Thomas F. (2014) Multi-​scale simulation of electrode interfaces. In: 248th American Chemical Society National Meeting & Exposition, August 10-14, 2014, San Francisco, CA.

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The computational modeling of chem. reactions at electrode interfaces presents extraordinary challenges from the perspective of electronic structure theory. Target applications include electrolyte redn. in formation of the solid-electrolyte interphase (SEI) and the nucleation and growth of metal dendrites. These problems combine large system sizes with subtle interactions, multiple dynamical timescales, and electronically non-adiabatic eects. The development of new methods to perform reliable, on-the-fly electronic structure calcns. at a computational cost that makes feasible the simulation of long-timescale dynamics in large systems remains a central theor. challenge. We describe recent progress towards the development of accurate, scalable treatments for describing battery interfaces. In particular, we will focus on the recent coarse-graining strategies to enable the direct simulation of dendrite formation in lithium metal batteries [1], and we will describe the d. functional theory embedding methods [2, 3] that allow for the accurate description of electrolyte decompn. at metal electrodes.

Item Type:Conference or Workshop Item (Paper)
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Miller, Thomas F.0000-0002-1882-5380
Additional Information:© 2014 American Chemical Society.
Record Number:CaltechAUTHORS:20140815-084007652
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:48590
Deposited By: Tony Diaz
Deposited On:25 Aug 2014 04:39
Last Modified:03 Oct 2019 07:05

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