Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
99 (1993), S. 3946-3949
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The dipolar contribution to the Helmholtz energy FD has been determined for dipolar two-center Lennard-Jones molecules of increasing elongation at one corresponding state point in the liquid. The calculation is based on the dipole–dipole energy obtained from simulations and subsequent integration according to the λ-coupling technique. It results, that at fixed values of the reduced dipole moment μ*2=μ2/(εσ3) with ε and σ being the Lennard-Jones site–site interaction parameters, the dipolar free energy FD is nearly constant as function of the molecular elongation. Keeping the effective dipole moment μ˜2=μ2(ρp/Tp) constant with Tp and ρp being the critical temperature and density obtained from WCA-type perturbation theory, FD increases somewhat with the elongation.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.466141
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