High-pressure crystalline polyethylene studied by x-ray diffraction and ab initio simulations (Articolo in rivista)

Type

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

Label

• High-pressure crystalline polyethylene studied by x-ray diffraction and ab initio simulations (Articolo in rivista) (literal)

Anno

• 2007-01-01T00:00:00+01:00 (literal)

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

• 10.1103/PhysRevB.75.174112 (literal)

Alternative label

• Fontana, L; Vinh, DQ; Santoro, M; Scandolo, S; Gorelli, FA; Bini, R; Hanfland, M (2007)
  High-pressure crystalline polyethylene studied by x-ray diffraction and ab initio simulations
  in Physical review. B, Condensed matter and materials physics
  (literal)

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

• Fontana, L; Vinh, DQ; Santoro, M; Scandolo, S; Gorelli, FA; Bini, R; Hanfland, M (literal)

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

• 75 (literal)

Rivista

• Physical review. B, Condensed matter and materials physics (Rivista)

Note

• ISI Web of Science (WOS) (literal)

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

• LENS, European Lab Non Linear Spect, I-50019 Florence, Italy; SISSA, I-34014 Trieste, Italy; ICTP, I-34014 Trieste, Italy; Democritos Natl Simulat Ctr, INFM, I-34014 Trieste, Italy; Univ Rome, CRS, SOFT, INFM,CNR, I-00185 Rome, Italy; Univ Florence, Dipartimento Chim, I-50019 Florence, Italy; European Synchrotron Radiat Facil, F-38043 Grenoble, France (literal)

Titolo

• High-pressure crystalline polyethylene studied by x-ray diffraction and ab initio simulations (literal)

Abstract

• Crystalline polyethylene was investigated under pressure between 0 and 40 GPa, up to 280 degrees C, by means of synchrotron x-ray powder diffraction and ab initio calculations. A rich polymorphism was unveiled, consisting of two new high-pressure monoclinic phases, in addition to the well-known orthorhombic one, which appear reversibly, although with strong hysteresis, upon increasing pressure above 6 GPa (P2(1)/m, Z(chain)=1) and 14-16 GPa (A2/m, Z(chain)=2), respectively. The equation of state was determined for the three solid phases. We find that polyethylene is characterized by a sharp separation between strong covalent intrachain and weaker interchain interactions up to the maximum investigated pressure, which, in turn, places the ultimate chemical stability limit of polyethylene far beyond these thermodynamic conditions. (literal)

Prodotto di

• Materia soffice: Dinamica di non-equilibrio e complessita (MD.P02.014.001) (Modulo)
• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)

Autore CNR

• FEDERICO AIACE GORELLI (Unità di personale interno)
• SANDRO SCANDOLO (Persona)

Insieme di parole chiave

• Keywords of "High-pressure crystalline polyethylene studied by x-ray diffraction and ab initio simulations" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• FEDERICO AIACE GORELLI (Unità di personale interno)
• SANDRO SCANDOLO (Persona)

Prodotto

• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)
• Materia soffice: Dinamica di non-equilibrio e complessita (MD.P02.014.001) (Modulo)

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

• Physical review. B, Condensed matter and materials physics (Rivista)

Insieme di parole chiave di

• Keywords of "High-pressure crystalline polyethylene studied by x-ray diffraction and ab initio simulations" (Insieme di parole chiave)