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Details van artikel 10 van 16 gevonden artikelen
| Titel: |
Effect of molecular elongation on the quadrupolar free energy in diatomic fluids |
| Auteur: |
Bohn, Michael Fischer, Johann Haile, J. M. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 65 (1988) nr. 4 pagina's 797-820 |
| Jaar: |
1988-11 |
| Inhoud: |
This paper reports results obtained from computer simulations of pure fluids composed of two-centre Lennard-Jones plus point quadrupole molecules. Simulations were performed over a range of quadrupole moments 0 ≤ Q2 ≤ 4 and a range of molecular elongations 0 ≤ l ≤ 0·793. The principal results reported are values of the quadrupolar contribution to the Helmholtz free energy AQ, which was computed via Kirkwood's coupling parameter method. We show how AQ responds to changes in both Q and l. Results are also presented for the configurational internal energy, the quadrupolar internal energy, and site-site pair distribution functions. The simulation results are used to test two forms of first-order perturbation theory; neither form of the theory satisfactorily predicts the simulation results when both the quadrupole moment and the molecular elongation are large. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 10 van 16 gevonden artikelen
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