Please use this identifier to cite or link to this item: https://doi.org/10.15480/882.3806
DC FieldValueLanguage
dc.contributor.authorAhrens-Iwers, Ludwig-
dc.contributor.authorMeißner, Robert-
dc.date.accessioned2021-10-07T05:28:38Z-
dc.date.available2021-10-07T05:28:38Z-
dc.date.issued2021-09-08-
dc.identifier.citationJournal of Chemical Physics 155 (10): 104104 (2021-09-14)de_DE
dc.identifier.issn1089-7690de_DE
dc.identifier.urihttp://hdl.handle.net/11420/10444-
dc.description.abstractMolecular dynamics simulations in a constant potential ensemble are an increasingly important tool to investigate charging mechanisms in next-generation energy storage devices. We present a highly efficient approach to compute electrostatic interactions in simulations employing a constant potential method (CPM) by introducing a particle-particle particle-mesh solver specifically designed for treating long-range interactions in a CPM. Moreover, we present evidence that a dipole correction term—commonly used in simulations with a slab-like geometry—must be used with caution if it is also to be used within a CPM. It is demonstrated that artifacts arising from the usage of the dipole correction term can be circumvented by enforcing a charge neutrality condition in the evaluation of the electrode charges at a given external potential.en
dc.description.sponsorshipDeutsche Forschungsgemeinschaft (DFG)de_DE
dc.language.isoende_DE
dc.publisherAmerican Institut of Physicsde_DE
dc.relation.ispartofThe journal of chemical physicsde_DE
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/de_DE
dc.subject.ddc600: Technikde_DE
dc.subject.ddc620: Ingenieurwissenschaftende_DE
dc.titleConstant potential simulations on a meshde_DE
dc.typeArticlede_DE
dc.identifier.doi10.15480/882.3806-
dc.type.diniarticle-
dcterms.DCMITypeText-
tuhh.identifier.urnurn:nbn:de:gbv:830-882.0146741-
tuhh.oai.showtruede_DE
tuhh.abstract.englishMolecular dynamics simulations in a constant potential ensemble are an increasingly important tool to investigate charging mechanisms in next-generation energy storage devices. We present a highly efficient approach to compute electrostatic interactions in simulations employing a constant potential method (CPM) by introducing a particle-particle particle-mesh solver specifically designed for treating long-range interactions in a CPM. Moreover, we present evidence that a dipole correction term—commonly used in simulations with a slab-like geometry—must be used with caution if it is also to be used within a CPM. It is demonstrated that artifacts arising from the usage of the dipole correction term can be circumvented by enforcing a charge neutrality condition in the evaluation of the electrode charges at a given external potential.de_DE
tuhh.publisher.doi10.1063/5.0063381-
tuhh.publication.instituteKeramische Hochleistungswerkstoffe M-9de_DE
tuhh.publication.instituteKunststoffe und Verbundwerkstoffe M-11de_DE
tuhh.identifier.doi10.15480/882.3806-
tuhh.type.opus(wissenschaftlicher) Artikel-
dc.type.driverarticle-
dc.type.casraiJournal Article-
tuhh.container.issue10de_DE
tuhh.container.volume155de_DE
dc.relation.projectSFB 986: Teilprojekt B10 - Funktionalisierung von hierarchischen nanoporösen Metallen durch aktive organische Filmede_DE
dc.relation.projectGraduiertenkolleg 2462: Prozesse in natürlichen und technischen Partikel-Fluid-Systemen (PintPFS)de_DE
dc.rights.nationallicensefalsede_DE
dc.identifier.scopus2-s2.0-85114730076de_DE
tuhh.container.articlenumber104104de_DE
local.status.inpressfalsede_DE
local.type.versionpublishedVersionde_DE
item.openairecristypehttp://purl.org/coar/resource_type/c_6501-
item.creatorOrcidAhrens-Iwers, Ludwig-
item.creatorOrcidMeißner, Robert-
item.cerifentitytypePublications-
item.mappedtypeArticle-
item.openairetypeArticle-
item.fulltextWith Fulltext-
item.grantfulltextopen-
item.creatorGNDAhrens-Iwers, Ludwig-
item.creatorGNDMeißner, Robert-
item.languageiso639-1en-
crisitem.project.funderDeutsche Forschungsgemeinschaft (DFG)-
crisitem.project.funderDeutsche Forschungsgemeinschaft (DFG)-
crisitem.project.funderid501100001659-
crisitem.project.funderid501100001659-
crisitem.project.funderrorid018mejw64-
crisitem.project.funderrorid018mejw64-
crisitem.project.grantnoGRK 2462/1 - 2019-
crisitem.project.fundingProgramGraduiertenkolleg-
crisitem.funder.funderid501100001659-
crisitem.funder.funderrorid018mejw64-
crisitem.author.deptKeramische Hochleistungswerkstoffe M-9-
crisitem.author.deptMolekulardynamische Simulation weicher Materie M-EXK2-
crisitem.author.orcid0000-0003-2868-8823-
crisitem.author.orcid0000-0003-1926-114X-
crisitem.author.parentorgStudiendekanat Maschinenbau-
crisitem.author.parentorgStudiendekanat Maschinenbau-
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