Publication:
Phase-space invariants as indicators of the critical behavior of nanoaggregates

dc.contributor.coauthorAquilanti, V.
dc.contributor.coauthorLombardi, A.
dc.contributor.coauthorSevryuk, M.B.
dc.contributor.departmentDepartment of Chemistry
dc.contributor.kuauthorYurtsever, İsmail Ersin
dc.contributor.schoolcollegeinstituteCollege of Sciences
dc.date.accessioned2024-11-09T12:31:37Z
dc.date.issued2004
dc.description.abstractA phase-space approach is proposed for molecular dynamics simulations, which serve as a bridge between detailed descriptions of microscopic world and macroscopic properties of matter. The introduction-aside from the angular momentum of spatial rotations-of other "hyperangular" momenta (the overall grand angular momentum of a cluster of particles and those describing the deformation and rearrangement modes) permits one to analyze different degrees of freedom and to extract, from simulation data, a kinetic energy partition in terms of phase-space invariants. Model calculations illustrate how these provide specific signatures of critical behavior, such as energy thresholds for openings of chaotic pathways in small clusters and for phase transitions in nanoaggregates.
dc.description.fulltextYES
dc.description.indexedbyScopus
dc.description.issue11
dc.description.openaccessYES
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuN/A
dc.description.sponsorshipEuropean Union through the COST D9 Action and the Human Potential Research Network Theoretical Studies of Electronic and Molecular Processes in Molecules and Clusters
dc.description.sponsorshipMIUR
dc.description.sponsorshipENEA
dc.description.sponsorshipASI
dc.description.sponsorshipTurkish Academy of Sciences (TÜBA)
dc.description.versionPublisher version
dc.description.volume93
dc.identifier.doi10.1103/PhysRevLett.93.113402
dc.identifier.eissn1079-7114
dc.identifier.embargoNO
dc.identifier.filenameinventorynoIR00804
dc.identifier.issn0031-9007
dc.identifier.quartileQ1
dc.identifier.scopus2-s2.0-19644373120
dc.identifier.urihttps://doi.org/10.1103/PhysRevLett.93.113402
dc.keywordsPotential-Energy Surfaces
dc.keywordsMolecular-Dynamics
dc.keywordsKinematic Rotations
dc.keywordsPolyatomic Systems
dc.keywordsClusters
dc.keywordsTransitions
dc.keywordsChaos
dc.language.isoeng
dc.publisherAmerican Physical Society (APS)
dc.relation.grantnoHPRN-CT99-00005
dc.relation.ispartofPhysical Review Letters
dc.relation.urihttp://cdm21054.contentdm.oclc.org/cdm/ref/collection/IR/id/811
dc.subjectPhysics, Multidisciplinary
dc.titlePhase-space invariants as indicators of the critical behavior of nanoaggregates
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.kuauthorYurtsever, İsmail Ersin
local.publication.orgunit1College of Sciences
local.publication.orgunit2Department of Chemistry
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relation.isOrgUnitOfPublication.latestForDiscovery035d8150-86c9-4107-af16-a6f0a4d538eb
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