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Titolo:
CONFORMATIONAL-ANALYSIS OF LIQUID DIMETHYL CARBONATE BY MOLECULAR-DYNAMICS CALCULATIONS
Autore:
OKADA O;
Indirizzi:
FUJI XEROX CO LTD,FDN RES LAB,TAKEMATSU 1600 KANAGAWA 25001 JAPAN
Titolo Testata:
Molecular physics
fascicolo: 1, volume: 93, anno: 1998,
pagine: 153 - 158
SICI:
0026-8976(1998)93:1<153:COLDCB>2.0.ZU;2-I
Fonte:
ISI
Lingua:
ENG
Soggetto:
SIMULATIONS; ESTERS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
23
Recensione:
Indirizzi per estratti:
Citazione:
O. Okada, "CONFORMATIONAL-ANALYSIS OF LIQUID DIMETHYL CARBONATE BY MOLECULAR-DYNAMICS CALCULATIONS", Molecular physics, 93(1), 1998, pp. 153-158

Abstract

Force field parameters for liquid dimethyl carbonate to use in molecular simulations were determined using ab initio calculations and molecular simulations. Molecular dynamics calculations of dimethyl carbonate were performed with these parameters to investigate the conformational and structural properties. The system reached conformational equilibrium with 68% of the most energetically stable conformation at 80 degrees C. A small deviation of the calculated concentration from that estimated with a Boltzmann distribution is due to the intermolecular interactions. The initial conformation determined with a Boltzmann distribution is confirmed to be a good first approximation for use in molecular simulations. The structure of dimethyl carbonate in the liquid phase was investigated with partial radial distribution functions. The temperature dependence of the density was in good agreement with experiment.

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Documento generato il 11/07/20 alle ore 07:34:47