Please use this identifier to cite or link to this item: https://doi.org/10.15480/882.4581
DC FieldValueLanguage
dc.contributor.authorAhrens-Iwers, Ludwig-
dc.contributor.authorJanssen, Mathijs-
dc.contributor.authorTee, Shern Ren-
dc.contributor.authorMeißner, Robert-
dc.date.accessioned2022-09-16T05:01:42Z-
dc.date.available2022-09-16T05:01:42Z-
dc.date.issued2022-08-25-
dc.identifier.citationJournal of Chemical Physics 157 (8): 084801 (2022)de_DE
dc.identifier.issn1089-7690de_DE
dc.identifier.urihttp://hdl.handle.net/11420/13588-
dc.description.abstractConstant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the behavior of ionic liquids or water-in-salt electrolytes in supercapacitors and batteries. The CPM models conductive electrodes by updating charges of individual electrode atoms according to the applied electric potential and the (time-dependent) local electrolyte structure. Here we present a feature-rich CPM implementation, called ELECTRODE, for the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), which includes a constrained charge method and a thermo-potentiostat. The ELECTRODE package also contains a finite-field approach, multiple corrections for non-periodic boundary conditions of the particle-particle particle-mesh solver, and a Thomas-Fermi model for using non-ideal metals as electrodes. We demonstrate the capabilities of this implementation for a parallel-plate electrical double-layer capacitor, for which we have investigated the charging times with the different implemented methods and found an interesting relationship between water and ionic dipole relaxations. To prove the validity of the one-dimensional correction for the long-range electrostatics, we estimated the vacuum capacitance of two co-axial carbon nanotubes and compared it to structureless cylinders, for which an analytical expression exists. In summary, the ELECTRODE package enables efficient electrochemical simulations using state-of-the-art methods, allowing one to simulate even heterogeneous electrodes. Moreover, it allows unveiling more rigorously how electrode curvature affects the capacitance with the one-dimensional correction.en
dc.language.isoende_DE
dc.publisherAmerican Institute of Physicsde_DE
dc.relation.ispartofThe journal of chemical physicsde_DE
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/de_DE
dc.subjectPhysics - Chemical Physicsde_DE
dc.subjectPhysics - Computational Physicsde_DE
dc.subject.ddc530: Physikde_DE
dc.subject.ddc600: Technikde_DE
dc.titleELECTRODE: an electrochemistry package for atomistic simulationsde_DE
dc.typeArticlede_DE
dc.identifier.doi10.15480/882.4581-
dc.type.diniarticle-
dcterms.DCMITypeText-
tuhh.identifier.urnurn:nbn:de:gbv:830-882.0196486-
tuhh.oai.showtruede_DE
tuhh.abstract.englishConstant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the behavior of ionic liquids or water-in-salt electrolytes in supercapacitors and batteries. The CPM models conductive electrodes by updating charges of individual electrode atoms according to the applied electric potential and the (time-dependent) local electrolyte structure. Here we present a feature-rich CPM implementation, called ELECTRODE, for the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), which includes a constrained charge method and a thermo-potentiostat. The ELECTRODE package also contains a finite-field approach, multiple corrections for non-periodic boundary conditions of the particle-particle particle-mesh solver, and a Thomas-Fermi model for using non-ideal metals as electrodes. We demonstrate the capabilities of this implementation for a parallel-plate electrical double-layer capacitor, for which we have investigated the charging times with the different implemented methods and found an interesting relationship between water and ionic dipole relaxations. To prove the validity of the one-dimensional correction for the long-range electrostatics, we estimated the vacuum capacitance of two co-axial carbon nanotubes and compared it to structureless cylinders, for which an analytical expression exists. In summary, the ELECTRODE package enables efficient electrochemical simulations using state-of-the-art methods, allowing one to simulate even heterogeneous electrodes. Moreover, it allows unveiling more rigorously how electrode curvature affects the capacitance with the one-dimensional correction.de_DE
tuhh.publisher.doi10.1063/5.0099239-
tuhh.publication.instituteKunststoffe und Verbundwerkstoffe M-11de_DE
tuhh.identifier.doi10.15480/882.4581-
tuhh.type.opus(wissenschaftlicher) Artikel-
dc.type.driverarticle-
dc.type.casraiJournal Article-
tuhh.container.issue8de_DE
tuhh.container.volume157de_DE
dc.relation.projectSFB 986: Teilprojekt B10 - Funktionalisierung von hierarchischen nanoporösen Metallen durch aktive organische Filmede_DE
dc.identifier.pmid36050033de_DE
dc.rights.nationallicensefalsede_DE
dc.identifier.arxiv2203.15461v3de_DE
dc.identifier.scopus2-s2.0-85137102194de_DE
tuhh.container.articlenumber084801de_DE
local.status.inpressfalsede_DE
local.type.versionpublishedVersionde_DE
datacite.resourceTypeArticle-
datacite.resourceTypeGeneralJournalArticle-
item.grantfulltextopen-
item.cerifentitytypePublications-
item.openairetypeArticle-
item.creatorOrcidAhrens-Iwers, Ludwig-
item.creatorOrcidJanssen, Mathijs-
item.creatorOrcidTee, Shern Ren-
item.creatorOrcidMeißner, Robert-
item.languageiso639-1en-
item.creatorGNDAhrens-Iwers, Ludwig-
item.creatorGNDJanssen, Mathijs-
item.creatorGNDTee, Shern Ren-
item.creatorGNDMeißner, Robert-
item.fulltextWith Fulltext-
item.openairecristypehttp://purl.org/coar/resource_type/c_6501-
item.mappedtypeArticle-
crisitem.project.funderDeutsche Forschungsgemeinschaft (DFG)-
crisitem.project.funderid501100001659-
crisitem.project.funderrorid018mejw64-
crisitem.author.deptKeramische Hochleistungswerkstoffe M-9-
crisitem.author.deptMolekulardynamische Simulation weicher Materie M-EXK2-
crisitem.author.orcid0000-0003-2868-8823-
crisitem.author.orcid0000-0003-0743-4904-
crisitem.author.orcid0000-0003-2701-005X-
crisitem.author.orcid0000-0003-1926-114X-
crisitem.author.parentorgStudiendekanat Maschinenbau-
crisitem.author.parentorgStudiendekanat Maschinenbau-
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