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dc.contributor.authorWang, Yun
dc.contributor.editorWang, Yun
dc.date.accessioned2021-12-09T05:40:40Z
dc.date.available2021-12-09T05:40:40Z
dc.date.issued2021
dc.identifier.isbn978-0-7354-2237-7en_US
dc.identifier.doi10.1063/9780735422377_003en_US
dc.identifier.urihttp://hdl.handle.net/10072/410652
dc.description.abstractThe electrified electrode–electrolyte interface plays a central role in electrochemical processes because it is in this region that the redox reactions occur. However, current understanding of the structural and electronic properties of electrified interfaces remains limited. To narrow this knowledge gap, numerical modeling techniques at various scales have recently been developed. In this chapter, the influence of the applied bias potential on interfacial processes is explored. Recent developments in classical force-field-based molecular dynamics and first-principles electrochemistry simulation methodologies for simulating the dynamic nature of these interfaces are summarized with consideration of the requirement for charge neutrality and alignment of the reference potential. Relevant case studies are also presented to highlight the advantages and disadvantages of the various methods.en_US
dc.description.peerreviewedYesen_US
dc.languageEnglishen_US
dc.publisherAIP Publishingen_US
dc.publisher.placeMelville, NY, United Statesen_US
dc.relation.ispartofbooktitleMultiscale Modeling of Electrochemical Reactions and Processesen_US
dc.relation.ispartofchapter3en_US
dc.relation.ispartofchapternumbers6en_US
dc.relation.ispartofpagefrom1en_US
dc.relation.ispartofpageto18en_US
dc.subject.fieldofresearchElectrochemistryen_US
dc.subject.fieldofresearchcode340604en_US
dc.titleNumerical Simulation of Electrified Solid–Liquid Interfacesen_US
dc.typeBook chapteren_US
dc.type.descriptionB1 - Chaptersen_US
dcterms.bibliographicCitationWang, Y, Numerical Simulation of Electrified Solid–Liquid Interfaces, Multiscale Modeling of Electrochemical Reactions and Processes, 2021, pp. 1-18en_US
dc.date.updated2021-12-07T22:41:00Z
gro.hasfulltextNo Full Text
gro.griffith.authorWang, Yun


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