| Literature DB >> 27546725 |
Kippi M Dyer1, John S Perkyns, B Montgomery Pettitt.
Abstract
We consider the dielectric response of angularly dependent site-site theories for models of aqueous saline solutions. We find that we can use relatively low order approximations of the angularly dependent correlation functions with correct long ranged behavior to obtain good estimates of the dielectric constant for three site water models and simple 1-1 salts. We find that the solution thermodynamics results for this level of theory, as measured by the Kirkwood G integrals and the excess chemical potentials, are in good quantitative agreement with simulation even when the details of the short ranged structure is not as accurately determined. We find that the dielectric constant predictions of both the pure fluid and the salt-water mixtures are similarly predictive, in comparison to both simulation and experiment.Entities:
Year: 2016 PMID: 27546725 PMCID: PMC5340275 DOI: 10.1088/0953-8984/28/41/414006
Source DB: PubMed Journal: J Phys Condens Matter ISSN: 0953-8984 Impact factor: 2.333