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| Titel: |
Conformational analysis of liquid dimethyl carbonate by molecular dynamics calculations |
| Auteur: |
OKADA, OKIMASA |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 93 (1998) nr. 1 pagina's 153-158 |
| Jaar: |
1998-01-01 |
| Inhoud: |
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 °C. A small deviation of the calculated concentration from that estimated with a Boltzmann distribution is due to the inter-molecular 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. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 3 van 20 gevonden artikelen
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