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Radial distribution functions of water: Models vs experiments
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Number of Authors: 42019 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 151, no 4, article id 044502Article in journal (Refereed) Published
Abstract [en]

We study the temperature behavior of the first four peaks of the oxygen-oxygen radial distribution function of water, simulated by the TIP4P/2005, MB-pol, TIP5P, and SPC/E models and compare to experimental X-ray diffraction data, including a new measurement which extends down to 235 K [H. Pathak et al., J. Chem. Phys. 150, 224506 (2019)]. We find the overall best agreement using the MB-pol and TIP4P/2005 models. We observe, upon cooling, a minimum in the position of the second shell simulated with TIP4P/2005 and SPC/E potentials, located close to the temperature of maximum density. We also calculated the two-body entropy and the contributions coming from the first, second, and outer shells to this quantity. We show that, even if the main contribution comes from the first shell, the contribution of the second shell can become important at low temperature. While real water appears to be less ordered at short distance than obtained by any of the potentials, the different water potentials show more or less order compared to the experiments depending on the considered length-scale.

Place, publisher, year, edition, pages
2019. Vol. 151, no 4, article id 044502
National Category
Chemical Sciences Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-171997DOI: 10.1063/1.5100871ISI: 000478625700020PubMedID: 31370526OAI: oai:DiVA.org:su-171997DiVA, id: diva2:1347082
Available from: 2019-08-30 Created: 2019-08-30 Last updated: 2019-08-30Bibliographically approved

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Camisasca, GaiaPathak, HarshadWikfeldt, Kjartan ThorPettersson, Lars G. M.
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