Condensed Matter Physics, 2013, vol. 16, No. 4, 43607:110
DOI:10.5488/CMP.16.43607
arXiv:1312.4566
Title:
Density anomaly of charged hard spheres of different diameters
in a mixture with coresoftened model solvent. Monte Carlo
simulation results
Author(s):

B. HribarLee
(Faculty of Chemistry and Chemical Technology,
University of Ljubljana, Askerceva c. 5, SI1000 Ljubljana, Slovenia)
,


O. Pizio
(Instituto de Quimica, Universidad Nacional Autonoma de Mexico,
Circuito Exterior, 04510, Mexico, D.F., Mexico)

Very recently the effect of equisized charged hard sphere
solutes in a mixture with coresoftened fluid model
on the structural and thermodynamic
anomalies of the system has been explored in detail
by using Monte Carlo simulations and integral equations theory
(J. Chem. Phys., 137, 244502 (2012)).
Our objective of the present short work is to complement this study by
considering univalent ions of unequal diameters in a mixture with
the same softcore fluid model. Specifically, we are interested in the analysis
of changes of the temperature of maximum density (TMD) lines with ion
concentration for three model salt solutes, namely
sodium chloride, potassium chloride and rubidium chloride
models. We resort to Monte Carlo simulations for
this purpose. Our discussion also involves the dependences of
the pair contribution to excess entropy and of constant volume heat
capacity on the temperature of maximum density line. Some
examples of the microscopic structure of mixtures in question
in terms of pair distributions functions are given in addition.
Key words:
liquid theory, softcore model fluid, electrolyte solution,
canonical Monte Carlo simulations, density anomaly
PACS:
61.20.p (61.20.Gy, 6120.Ja, 61.20.Ne, 61.20.Qg), 65.20.w
