Study on the temperature dependence of the bulk modulus of polyisoprene by molecular dynamics simulations
dc.contributor.author | DIANI, Julie |
dc.contributor.author | GILORMINI, Pierre |
dc.contributor.author
hal.structure.identifier | FAYOLLE, Bruno
|
dc.date.accessioned | 2013 |
dc.date.available | 2013 |
dc.date.issued | 2008 |
dc.identifier.citation | Molecular Simulation, Vol. 34, n°10-15, p.1143-1148 |
dc.identifier.issn | 0892-7022 |
dc.identifier.uri | http://hdl.handle.net/10985/6677 |
dc.description.abstract | The temperature dependence of the bulk modulus of polyisoprene has been studied using molecular dynamics simulations. Virtual polyisoprenes have been submitted to volume contractions above and below the glass transition. Bulk modulus has been observed to be linearly dependent on temperature both above and below the glass transition respectively, and it dropped by a factor of about 2 while temperatures was risen above the glass transition. By monitoring the energy changes during volume contractions, it was observed that the bulk modulus arises mainly from the Van de Waals interactions. Nevertheless, the entropy contribution to the bulk modulus becomes significant above the glass transition. At a first order, the entropy part of the bulk modulus can be considered as independent on the temperature. |
dc.description.sponsorship | Projet ANR jeunes chercheurs MELAC JC05_43403. |
dc.language.iso | en |
dc.publisher | Taylor & Francis |
dc.rights | Post-print |
dc.subject | polymères |
dc.subject | dynamique moléculaire |
dc.subject | module de compressibilité |
dc.title | Study on the temperature dependence of the bulk modulus of polyisoprene by molecular dynamics simulations |
dc.identifier.doi | 10.1080/08927020801993388 |
dc.typdoc | Article dans une revue avec comité de lecture |
dc.localisation | Centre de Paris |
dc.subject.hal | Sciences de l'ingénieur: Matériaux |
ensam.audience | Internationale |
ensam.page | 1143-1148 |
ensam.journal | Molecular Simulation |
hal.submission.permitted | true |
hal.status | unsent |
dc.identifier.eissn | 1029-0435 |