Literature DB >> 17092019

A simple phenomenological fix for the dielectric constant within the reference interaction site model approach.

P González-Mozuelos1.   

Abstract

The effective interactions among ions immersed in water are studied by means of the effective pair potentials (EPPs) [J. Chem. Phys. 2002, 117, 6133] obtained after contracting (integrating out) the degrees of freedom of the solvent molecules. The dressed interaction site theory (DIST) leads to a simple way of adjusting the effective dielectric constant of the model solvent to its experimental value at standard conditions. The molecular structure of the solvent is mirrored in the structure of the short-ranged component of the induced EPPs, with noticeable differences between the cases with trivial (ideal gas) and nontrivial (experimental) values of the dielectric constant. The shape of these EPPs remains almost invariant over the whole range of salt concentrations considered here. The asymptotic behavior of the EPP between two macroions obtained after contracting the supporting electrolyte (water molecules plus small ions) is also briefly discussed.

Entities:  

Year:  2006        PMID: 17092019     DOI: 10.1021/jp0645869

Source DB:  PubMed          Journal:  J Phys Chem B        ISSN: 1520-5207            Impact factor:   2.991


  2 in total

1.  The behavior of ions near a charged wall-dependence on ion size, concentration, and surface charge.

Authors:  Jesse J Howard; John S Perkyns; B Montgomery Pettitt
Journal:  J Phys Chem B       Date:  2010-05-13       Impact factor: 2.991

2.  Simple electrolyte solutions: comparison of DRISM and molecular dynamics results for alkali halide solutions.

Authors:  In Suk Joung; Tyler Luchko; David A Case
Journal:  J Chem Phys       Date:  2013-01-28       Impact factor: 3.488

  2 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.