Literature DB >> 27546725

Dielectric behavior for saline solutions from renormalized diagrammatically proper interaction site model theory.

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


  9 in total

1.  Excess free energy of liquids from molecular dynamics simulations. Application to water models.

Authors:  J Hermans; A Pathiaseril; A Anderson
Journal:  J Am Chem Soc       Date:  1988-08-01       Impact factor: 15.419

2.  An angle dependent site-renormalized theory for the conformations of n-butane in a simple fluid.

Authors:  K Dyer; J Perkyns; B Pettitt; G Stell
Journal:  Condens Matter Phys       Date:  2007       Impact factor: 1.128

3.  A site-renormalized molecular fluid theory.

Authors:  Kippi M Dyer; John S Perkyns; B Montgomery Pettitt
Journal:  J Chem Phys       Date:  2007-11-21       Impact factor: 3.488

4.  Proximal distributions from angular correlations: a measure of the onset of coarse-graining.

Authors:  Kippi M Dyer; B Montgomery Pettitt
Journal:  J Chem Phys       Date:  2013-12-07       Impact factor: 3.488

5.  Solubility Limits in Lennard-Jones Mixtures: Effects of Disparate Molecule Geometries.

Authors:  Kippi M Dyer; John S Perkyns; B Montgomery Pettitt
Journal:  J Phys Chem B       Date:  2015-02-19       Impact factor: 2.991

6.  Integral equation approaches to structure and thermodynamics of aqueous salt solutions.

Authors:  J Perkyns; B M Pettitt
Journal:  Biophys Chem       Date:  1994-08       Impact factor: 2.352

7.  A molecular site-site integral equation that yields the dielectric constant.

Authors:  Kippi M Dyer; John S Perkyns; George Stell; B Montgomery Pettitt
Journal:  J Chem Phys       Date:  2008-09-14       Impact factor: 3.488

8.  Site-renormalised molecular fluid theory: on the utility of a two-site model of water.

Authors:  Kippi M Dyer; John S Perkyns; George Stell; B Montgomery Pettitt
Journal:  Mol Phys       Date:  2009       Impact factor: 1.962

9.  Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations.

Authors:  In Suk Joung; Thomas E Cheatham
Journal:  J Phys Chem B       Date:  2008-07-02       Impact factor: 2.991

  9 in total

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