Polyisoprene local dynamics in solution: comparision between molecular dynamics simulations and high order diffusion theory (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Polyisoprene local dynamics in solution: comparision between molecular dynamics simulations and high order diffusion theory (Articolo in rivista) (literal)

Anno

• 2001-01-01T00:00:00+01:00 (literal)

Alternative label

• La Penna G., Carbone P., Carpentiero R., Rapallo A., Perico A. (2001)
  Polyisoprene local dynamics in solution: comparision between molecular dynamics simulations and high order diffusion theory
  
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• La Penna G., Carbone P., Carpentiero R., Rapallo A., Perico A. (literal)

Pagina inizio

• 1876 (literal)

Pagina fine

• 1886 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#altreInformazioni

• Impact factor 2002 = 2.998 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 114 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#descrizioneSinteticaDelProdotto

• Articolo in pubblicazione internazionale (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• CNR, ISMAC-GE, Genova (literal)

Titolo

• Polyisoprene local dynamics in solution: comparision between molecular dynamics simulations and high order diffusion theory (literal)

Abstract

• The local dynamics of a cis-1,4-polyisoprene of ten monomer units in dilute toluene solution is approached by deterministic molecular dynamics (MD) simulations and by a high-order mode-coupling diffusion theory. The first- and second-rank orientation autocorrelation functions for virtual bonds connecting the repeat units are calculated from the theory and compared to the same quantities calculated directly from the MD trajectory. The equilibrium statistical averages needed in the theory are calculated from a time average along the same MD trajectory. The correlation functions from the simulation are found to be almost coincident when significant contributions to high orders in the mode-coupling expansion are considered. Even the first-order diffusion theory represents a good approximation to the MD result. Alternatively, when the statistics are obtained by substituting the trajectory in the explicit solvent with a suitable trajectory in the vacuum, the local dynamics is still well-approximated by the diffusion theory. The study addresses the relationship between correlation functions of different rank, which has been shown to be universal for chains undergoing a first-order Gaussian random process. (literal)

Prodotto di

• Istituto per lo studio delle macromolecole (ISMAC) (Istituto)

Autore CNR

• GIOVANNI LA PENNA (Unità di personale interno)
• ANGELO PERICO (Unità di personale interno)
• ARNALDO RAPALLO (Persona)

Insieme di parole chiave

• Parole chiave di "Polyisoprene local dynamics in solution: comparision between molecular dynamics simulations and high order diffusion theory" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• ARNALDO RAPALLO (Persona)
• ANGELO PERICO (Unità di personale interno)
• GIOVANNI LA PENNA (Unità di personale interno)

Prodotto

• Istituto per lo studio delle macromolecole (ISMAC) (Istituto)

Insieme di parole chiave di

• Parole chiave di "Polyisoprene local dynamics in solution: comparision between molecular dynamics simulations and high order diffusion theory" (Insieme di parole chiave)