Glass Transition Temperature and Chain Flexibility of Ethylene-nprbornene Copolymers from Molecular Dynamics Simulation (Articolo in rivista)

Type

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

Label

• Glass Transition Temperature and Chain Flexibility of Ethylene-nprbornene Copolymers from Molecular Dynamics Simulation (Articolo in rivista) (literal)

Anno

• 2006-01-01T00:00:00+01:00 (literal)

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

• 10.1002/mats.200600015 (literal)

Alternative label

• Carbone P.; Rapallo A.; Ragazzi M.; Tritto I.; Ferro D.R. (2006)
  Glass Transition Temperature and Chain Flexibility of Ethylene-nprbornene Copolymers from Molecular Dynamics Simulation
  in Macromolecular theory and simulations; WILEY-V C H VERLAG GMBH, WEINHEIM (Germania)
  (literal)

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

• Carbone P.; Rapallo A.; Ragazzi M.; Tritto I.; Ferro D.R. (literal)

Pagina inizio

• 457 (literal)

Pagina fine

• 468 (literal)

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

• http://onlinelibrary.wiley.com/doi/10.1002/mats.200600015/abstract (literal)

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

• 15 (literal)

Rivista

• Macromolecular theory and simulations (Rivista)

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

• 6 (literal)

Note

• Scopu (literal)
• ISI Web of Science (WOS) (literal)

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

• Carbone P.,Rapallo A., Ragazzi M., Tritto I.,Ferro D.R. ISMAC - CNR (literal)

Titolo

• Glass Transition Temperature and Chain Flexibility of Ethylene-nprbornene Copolymers from Molecular Dynamics Simulation (literal)

Abstract

• Model chains of ethylene-norborene copolymers were built up using the resutls of C-13 NMR spectral analysis of copolymer samples synthesized with metallocene-based catalysts. Our models satistically reproduce the microstructure, composition, and tacticity of the copolymer chains of experimental samples. They were used to test of MD simulations are suitable to investigate the relationships between microstructure and macroscopic properties. In particular, MD simulations were applied to calculate the glass transition temperature and to study the chain flexibility by the analysis glass transition temperature and to study the chain flexibility by the analysis of ACF of specific virtual bonds. Plots of specific volume versus temperature computed for models of four copolymer samples having different microstructures and norbornene contents yield T-g values in good agreement with experiments. Moreover, comparison of the ACFs provides some qualitative indications about the relationship between chain stereochemistry and T-g. (literal)

Editore

• WILEY-V C H VERLAG GMBH (Editore)

Prodotto di

• Istituto per lo studio delle macromolecole (ISMAC) (Istituto)
• Ottimizzazione globale, proprietà termodinamiche, assembly e aggregazione di nanoparticelle, biopolimeri e sistemi molecolari (PM.P02.005.005) (Modulo)

Autore CNR

• ARNALDO RAPALLO (Persona)
• INCORONATA TRITTO (Persona)

Insieme di parole chiave

• Keywords of "Glass Transition Temperature and Chain Flexibility of Ethylene-nprbornene Copolymers from Molecular Dynamics Simulation" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• ARNALDO RAPALLO (Persona)
• INCORONATA TRITTO (Persona)

Prodotto

• Istituto per lo studio delle macromolecole (ISMAC) (Istituto)
• Ottimizzazione globale, proprietà termodinamiche, assembly e aggregazione di nanoparticelle, biopolimeri e sistemi molecolari (PM.P02.005.005) (Modulo)

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

• Macromolecular theory and simulations (Rivista)

Editore di

• WILEY-V C H VERLAG GMBH (Editore)

Insieme di parole chiave di

• Keywords of "Glass Transition Temperature and Chain Flexibility of Ethylene-nprbornene Copolymers from Molecular Dynamics Simulation" (Insieme di parole chiave)