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Titolo:
Molecular dynamics simulations of polymers of unsubstituted and substituted poly(p-phenylene terephthalate)s in the bulk state
Autore:
Launne, T; Neelov, I; Sundholm, F;
Indirizzi:
Univ Helsinki, Polymer Chem Lab, FIN-00014 Helsinki, Finland Univ Helsinki Helsinki Finland FIN-00014 ab, FIN-00014 Helsinki, Finland Russian Acad Sci, Inst Macromol Cpds, St Petersburg 199004, Russia RussianAcad Sci St Petersburg Russia 199004 t Petersburg 199004, Russia
Titolo Testata:
MACROMOLECULAR THEORY AND SIMULATIONS
fascicolo: 3, volume: 10, anno: 2001,
pagine: 137 - 143
SICI:
1022-1344(20010326)10:3<137:MDSOPO>2.0.ZU;2-F
Fonte:
ISI
Lingua:
ENG
Soggetto:
LIQUID-CRYSTALLINE POLYESTERS; FLEXIBLE SIDE-CHAINS; RIGID ROD POLYMERS; INITIO FORCE-FIELD; AROMATIC POLYESTERS; 3-DIMENSIONAL STRUCTURE; COMPUTER-SIMULATION; ROTATIONAL BARRIERS; LAYERED MESOPHASE; SINGLE-CRYSTALS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
40
Recensione:
Indirizzi per estratti:
Indirizzo: Launne, T Univ Helsinki, Polymer Chem Lab, PB-55, FIN-00014 Helsinki, Finland Univ Helsinki PB-55 Helsinki Finland FIN-00014 elsinki, Finland
Citazione:
T. Launne et al., "Molecular dynamics simulations of polymers of unsubstituted and substituted poly(p-phenylene terephthalate)s in the bulk state", MACROMOL TH, 10(3), 2001, pp. 137-143

Abstract

Full Paper: A molecular dynamics simulation has been carried out on polymers of p-phenylene terephthatate (PPT) and 1,4-phenylene-2-octyloxy terephthalate (PTA8) at six different temperatures: 300 K, 375 K, 450 K, 575 K, 600K, and 625 K. The periodic simulation boxes consisted of 18 (PPT) or 16 (PTA8) chains with 9 monomer units. The Compass force field was used in the simulations. The crystallographic data and density obtained from the NPT simulation at room temperature agreed well with the experimental data of PPT. Our simulations showed that, in the case of PTA8, the crystal --> layered nematics phase transition temperature (T-m) is close to the experimental value for the polymer similar to PTA8. The average initial structure was obtained from X-ray scattering data. The simulated X-ray data indicated the existence of a biaxial nematic phase, in accordance with experimental findings.[GRAPHICS]Final structures of PPT at 300 K and 625 K. Hydrogen atoms are blanked outfor clarity.

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Documento generato il 11/07/20 alle ore 20:38:20