Mostrar el registro sencillo del ítem

Molecular Simulation of Solid-Solid Phase Transitions

hal.structure.identifierLaboratoire de Chimie théorique et Physico-chimie moléculaire [LCTPCM]
dc.contributor.authorBORDAT, Patrice
hal.structure.identifierCentre de physique moléculaire optique et hertzienne [CPMOH]
dc.contributor.authorMARBEUF, Alain
hal.structure.identifierLaboratoire de Chimie théorique et Physico-chimie moléculaire [LCTPCM]
dc.contributor.authorBROWN, Ross
dc.date.issued2007-02-17
dc.identifier.issn0892-7022
dc.description.abstractEnApplications of dl_poly to solid-solid phase transitions are reviewed, with particular attention to how details of the mechanisms of the transitions may be extracted from molecular dynamics simulations. Two examples in molecular crystals are discussed: the order-disorder transition of p-terphenyl initiated at around 200K by the unlocking of ring flipping; and the rotator phases of n-alkanes with around 20 carbon atoms per chain, showing distinct molecular mechanisms in the dynamics just below the melting points of odd and even chains. Covalent-ionic materials are represented by an application to an aluminophophate molecular sieve, AlPO_4-5.
dc.language.isoen
dc.publisherTaylor & Francis
dc.subject.enPhysical Sciences
dc.title.enMolecular Simulation of Solid-Solid Phase Transitions
dc.typeArticle de revue
dc.identifier.doi10.1080/08927020600863022
bordeaux.journalMolecular Simulation
bordeaux.page971-984
bordeaux.volume32
bordeaux.issue12-13
bordeaux.peerReviewedoui
hal.identifierhal-00514993
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00514993v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Molecular%20Simulation&rft.date=2007-02-17&rft.volume=32&rft.issue=12-13&rft.spage=971-984&rft.epage=971-984&rft.eissn=0892-7022&rft.issn=0892-7022&rft.au=BORDAT,%20Patrice&MARBEUF,%20Alain&BROWN,%20Ross&rft.genre=article


Archivos en el ítem

ArchivosTamañoFormatoVer

No hay archivos asociados a este ítem.

Este ítem aparece en la(s) siguiente(s) colección(ones)

Mostrar el registro sencillo del ítem