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Medientyp:
E-Artikel
Titel:
Simulation of polyethylene above and below the melting point
Beteiligte:
de Pablo, Juan J.;
Laso, Manuel;
Suter, Ulrich W.
Erschienen:
AIP Publishing, 1992
Erschienen in:
The Journal of Chemical Physics, 96 (1992) 3, Seite 2395-2403
Sprache:
Englisch
DOI:
10.1063/1.462037
ISSN:
0021-9606;
1089-7690
Entstehung:
Anmerkungen:
Beschreibung:
<jats:p>Polyethylene at equilibrium is studied by computer simulation. Configuration space is sampled efficiently by a novel Monte Carlo simulation scheme developed for the study of long molecules at high densities. Simulations are carried out in an isobaric-isothermal statistical-mechanical ensemble which permits calculation of the density of the polymer matrix at specified conditions of pressure and temperature. A systematic study of the polymer at different temperatures indicates a phase transition; in agreement with experiment, at low temperatures, the polyethylene model studied here crystallizes spontaneously. At temperatures above the melting point, the simulated melt is described accurately by the model.</jats:p>