Display options
Cite
Dyer KM, Perkyns JS, Stell G, et al. Site-renormalised molecular fluid theory: on the utility of a two-site model of water. Mol Phys. 2009;107(4):423-431doi: 10.1080/00268970902845313.
Dyer, K. M., Perkyns, J. S., Stell, G., & Pettitt, B. M. (2009). Site-renormalised molecular fluid theory: on the utility of a two-site model of water. Molecular physics, 107(4), 423-431. https://doi.org/10.1080/00268970902845313
Dyer, Kippi M, et al. "Site-renormalised molecular fluid theory: on the utility of a two-site model of water." Molecular physics vol. 107,4 (2009): 423-431. doi: https://doi.org/10.1080/00268970902845313
Dyer KM, Perkyns JS, Stell G, Pettitt BM. Site-renormalised molecular fluid theory: on the utility of a two-site model of water. Mol Phys. 2009;107(4):423-431. doi: 10.1080/00268970902845313. PMID: 19920881; PMCID: PMC2777734.
Copy Download .nbib Format: NLM
Share it on

Mol Phys. 2009;107(4):423-431. doi: 10.1080/00268970902845313.

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

Molecular physics

Kippi M Dyer, John S Perkyns, George Stell, B Montgomery Pettitt

Affiliations

  1. Chemistry Department, University of Houston, Houston, TX 77004-5003, USA.

PMID: 19920881 PMCID: PMC2777734 DOI: 10.1080/00268970902845313

Abstract

We propose a simple, two-site model of water, using the familiar three-site Simple Point Charge (SPC) model as a guide. We briefly examine the resulting dielectric and solvation properties of the bulk fluid, both pure and in a three component mixture of apolar or ionic simple fluid solutes, using integral equation methods. The results confirm a practical utility of this simplified model, and the essential predictive properties of the site-renormalised molecular fluid theory.

References

  1. J Chem Phys. 2007 Nov 21;127(19):194506 - PubMed
  2. J Chem Phys. 2008 Sep 14;129(10):104512 - PubMed

Publication Types

Grant support