Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
SIMULATION OF THE ROTATOR PHASE OF CYCLOHEXANE AT HIGHER PRESSURES
Autore:
WURFLINGER A;
Indirizzi:
RUHR UNIV BOCHUM D-44780 BOCHUM GERMANY
Titolo Testata:
Berichte der Bunsengesellschaft fur Physikalische Chemie
fascicolo: 8, volume: 102, anno: 1998,
pagine: 1063 - 1067
SICI:
0005-9021(1998)102:8<1063:SOTRPO>2.0.ZU;2-V
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-REORIENTATION; LIQUID; TRANSITIONS; C6D12; TEMPERATURES; DIFFUSION; CRYSTALS; C6H12;
Keywords:
COMPUTER EXPERIMENTS; CYCLOHEXANE; HIGH PRESSURE; MOLECULAR INTERACTIONS; MOLECULAR REORIENTATIONS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
25
Recensione:
Indirizzi per estratti:
Citazione:
A. Wurflinger, "SIMULATION OF THE ROTATOR PHASE OF CYCLOHEXANE AT HIGHER PRESSURES", Berichte der Bunsengesellschaft fur Physikalische Chemie, 102(8), 1998, pp. 1063-1067

Abstract

The reorientational behaviour of cyclohexane molecules in the rotatorphase has been investigated with a Monte Carlo simulation in a cubic box with periodic boundary conditions. A previous simulation for statepoints at normal pressure is extended to higher pressure. This enables us also to perform simulations along isochors and isotherms, thus todistinguish between isothermal density changes and isochoric temperature changes. Reorientational correlation functions for various molecular axes are calculated in order to analyse the orientational disorder. It was found that in the immediate neighbourhood to the low-temperature phase transition the orientational freedom is limited. At larger distances to the solid-solid transition line no preferred orientations can be detected. The reorientational behaviour changes significantly when a displacement of the molecular centers is allowed, in particular the otherwise retarded decay of the correlation function for the C-3-axis is accelerated near the low-temperature phase boundary of solid I.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 19/09/20 alle ore 09:24:27