J. Kolafa et al., Effect of short- and long-range forces on the properties of fluids. III. Dipolar and quadrupolar fluids, MOLEC PHYS, 99(20), 2001, pp. 1751-1764
Using realistic pair potential models for acetone and carbon dioxide, both
the spatial and orientational structure of these two typical multipolar (i.
e. dipolar and quadrupolar, respectively) fluids is investigated in detail
by computing the complete set of the site-site correlation functions, multi
pole-multipole correlation functions, and selected 2D correlation functions
. The effect of the range of interactions on both the structural and thermo
dynamic properties of these fluids is studied by decomposing the potential
into short- and long-range parts in the same manner as for water [Kolafa, J
. and Nezbeda, I., 2000, Molec. Phys., 98, 1505; Nezbeda, I. and LI A sal,
M., 2001, Molec. Phys., 99, 291]. It is found that the spatial arrangement
of the molecules is only marginally affected by the long-range forces. The
effect of the electrostatic interactions is significant at short separation
s and cannot be neglected but nevertheless the overall structure of the sho
rt- range and full systems is similar as well as their dielectric constants
. These findings are also reflected in the dependence of the thermodynamic
properties on the potential range with the short- range models providing a
very good approximation to those of the full system.