Year: 2002
Type: article
Abstract: Monte Carlo simulations have been conducted to investigate the phase behavior of 2:1 hard-core electrolyte models. Two distinct cases have been considered: In the first, both bivalent cations and monovalent anions are spherical. In the second, bivalent cations are modeled as rigid dimers composed of two tangent hard spheres, each carrying a positive charge at the center. Critical temperatures and densities have been calculated as a function of the size asymmetry between positive and negative ions. The simulated critical temperature and critical density are strongly influenced by size asymmetry and by the shape of the ions. Changes in the critical constants are traced back to ground-state energy configurations of small ionic clusters. The trends observed in simulations for the critical temperature and density as a function of size asymmetry are shown to contradict the predictions of available theoretical formalisms.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1435567
Authors: Qiliang Yan, Juan J. de Pablo
Institution: University of Wisconsin–Madison
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
Funder: National Science Foundation
OpenAlex ID: W1989157811