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dc.contributor.authorForrest, B. M.en
dc.contributor.authorLeontidis, Epameinondasen
dc.contributor.authorSuter, U. W.en
dc.creatorForrest, B. M.en
dc.creatorLeontidis, Epameinondasen
dc.creatorSuter, U. W.en
dc.date.accessioned2019-11-21T06:19:03Z
dc.date.available2019-11-21T06:19:03Z
dc.date.issued1996
dc.identifier.urihttp://gnosis.library.ucy.ac.cy/handle/7/55484
dc.description.abstractWe examine the vibrational density of states of atomistic models of polypropylene glasses containing a single impurity molecule of s-tetrazine. We discuss existing methods and develop new ones to achieve significant data reduction and navigate through the complex spectrum of the normal modes of the glass. By calculating the participation ratio, the distribution of the kinetic energy of each mode on the atomic coordinates, and a mode-proximity index to the solute it is possible to identify impurity-related, polymer-related, and mixed modes and assess their relative contributions to the vibrational density of states. Activation of specific modes using molecular dynamics allows the observation of anharmonicities in the doped glass, even at very low temperatures. © 1996 American Institute of Physics.en
dc.sourceJournal of Chemical Physicsen
dc.source.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-0001193631&partnerID=40&md5=3895900529e7b5b1fd08f791eb337550
dc.titleA normal-mode study of a polymer glass containing a chromophore impurityen
dc.typeinfo:eu-repo/semantics/article
dc.description.volume104
dc.description.issue6
dc.description.startingpage2401
dc.description.endingpage2409
dc.author.faculty002 Σχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied Sciences
dc.author.departmentΤμήμα Χημείας / Department of Chemistry
dc.type.uhtypeArticleen
dc.description.notes<p>Cited By :8</p>en
dc.source.abbreviationJ.Chem.Phys.en
dc.contributor.orcidLeontidis, Epameinondas [0000-0003-4427-0398]
dc.gnosis.orcid0000-0003-4427-0398


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