Construction And Test Of Thermostats And Twirlers For Molecular Rotations

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dc.contributor.authorHess, Siegfried
dc.date.accessioned2018-10-02T14:02:35Z
dc.date.available2018-10-02T14:02:35Z
dc.date.issued2003
dc.description.abstractThe equations of motion are coupled with a dynamical variable, referred to as twirler, which randomizes the angular momentum. The equations are time-reversal invariant, just as those for the standard Gaussian, Nosé-Hoover and configurational thermostats. The derivation of the basic equations is outlined. Test calculations are performed for the two-dimensional isotropic harmonic oscillator and for a nonlinear elastic dumbbell, used as a simple model to study properties of polymer molecules. Graphs of characteristic quantities and orbits, some of which are rather intriguing, are displayed. As applications, the rotational diffusion and the influence of a shear flow on the angular velocity and the deformation of the model polymer are analyzed.en
dc.description.sponsorshipDFG, SFB 448, Mesoskopisch strukturierte Verbundsystemeen
dc.identifier.eissn1865-7109
dc.identifier.issn0932-0784
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/8272
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-7423
dc.language.isoen
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/3.0/
dc.subject.ddc530 Physikde
dc.subject.othermolecular rotationsen
dc.subject.otherDumbbellen
dc.subject.otherthermostatsen
dc.subject.otherdiffusionen
dc.subject.othershear flowen
dc.titleConstruction And Test Of Thermostats And Twirlers For Molecular Rotationsen
dc.typeArticleen
dc.type.versionpublishedVersionen
dcterms.bibliographicCitation.doi10.1515/zna-2003-7-801
dcterms.bibliographicCitation.issue7-8
dcterms.bibliographicCitation.journaltitleZeitschrift für Naturforschung Ade
dcterms.bibliographicCitation.originalpublishernameDe Gruyteren
dcterms.bibliographicCitation.originalpublisherplaceBerlinen
dcterms.bibliographicCitation.pageend391
dcterms.bibliographicCitation.pagestart377
dcterms.bibliographicCitation.volume58
tub.accessrights.dnbfree
tub.affiliationFak. 2 Mathematik und Naturwissenschaften::Inst. Theoretische Physikde
tub.affiliation.facultyFak. 2 Mathematik und Naturwissenschaftende
tub.affiliation.instituteInst. Theoretische Physikde
tub.publisher.universityorinstitutionTechnische Universität Berlinde

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