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dc.contributor.authorWirnsberger, Peteren
dc.contributor.authorDellago, Christophen
dc.contributor.authorFrenkel, Daanen
dc.contributor.authorReinhardt, Aleksen
dc.date.accessioned2018-07-17T12:42:28Z
dc.date.available2018-07-17T12:42:28Z
dc.identifier.issn0031-9007
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/278171
dc.description.abstractWe present a mean-field theory to explain the thermo-orientation effect in an off-center Stockmayer fluid. This effect is the underlying cause of thermally induced polarization and thermally induced monopoles, which have recently been predicted theoretically. Unlike previous theories that are based either on phenomenological equations or on scaling arguments, our approach does not require any fitting parameters. Given an equation of state and assuming local equilibrium, we construct an effective Hamiltonian for the computation of local Boltzmann averages. This simple theoretical treatment predicts molecular orientations that are in very good agreement with simulation results for the range of dipole strengths investigated. By decomposing the overall alignment into contributions from the temperature and density gradients, we shed further light on how the nonequilibrium result arises from the competition between the two gradients.
dc.description.sponsorshipErwin Schrödinger Institute for Mathematics and Physics Cambridge Philosophical Society Austrian Science Fund (FWF) [SFB ViCoM, Project F41]
dc.publisherAmerican Physical Society
dc.subjectcharge polarizationen
dc.subjectclassical statistical mechanicsen
dc.subjectnonequilibrium & irreversible thermodynamicsen
dc.titleTheoretical prediction of thermal polarisationen
dc.typeArticle
prism.number226001en
prism.publicationNamePhysical Review Lettersen
prism.volume120en
dc.identifier.doi10.17863/CAM.25513
dcterms.dateAccepted2018-05-03en
rioxxterms.versionofrecord10.1103/PhysRevLett.120.226001en
rioxxterms.versionAM*
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2018-05-03en
dc.contributor.orcidWirnsberger, Peter [0000-0001-5961-5817]
dc.contributor.orcidFrenkel, Daan [0000-0002-6362-2021]
dc.identifier.eissn1079-7114
rioxxterms.typeJournal Article/Reviewen
cam.issuedOnline2018-06-01en
datacite.issupplementedby.doi10.17863/cam.22951en


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