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Cited by 318

The DOI matches its Crossref record; 81 of the 81 references it cites were found in a registry or an index.

Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions

Open access
Fennell, Christopher J., Bizjak, Alan, Vlachy, Vojko, Dill, Ken A.·2009·The Journal of Physical Chemistry B
DOI 10.1021/jp809782z
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Abstract

Using classical molecular dynamics simulations, we study ion-ion interactions in water. We study the potentials of mean force (PMF) for the full set of alkali halide ion pairs, and in each case, we test different parameter sets for modeling both the water and the ions. Altogether, we compared 300 different PMFs. We also calculate association equilibrium constants (KA) and compare them to two types of experiments. Of additional interest here was the proposition of Collins called the "law of matching water affinities", where the relative affinity of ions in solution depends on the matching of cation and anion sizes. From observations on the relative depths of the free energies of the contact ion pair (CIP) and the solvent-shared ion pair (SIP), along with related solvent structure analyses, we find a good correlation with this proposition: small-small and large-large should associate in water, and small-large should be more dissociated.

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Metadata

Authors
Fennell, C. J., Bizjak, A., Vlachy, V., & Dill, K. A.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2009-02-10
Volume
113
Issue
19
Pages
6782-6791
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp809782z
OpenAlex
W2075720763
Cited by
318
References
81
FWCI
14.20
Type
journal article
Language
en
Open access
green

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

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