Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 116, Issue 39, Pages 12014-12020Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp3075749
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Funding
- Natural Science and Engineering Research Council of Canada
- Canada Foundation for Innovation
- Alberta Innovation and Science
- BC Advanced Education
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We determine contributions to the structure factor of ambient water (modeled using the TIP4P/2005 potential) from molecules with different local structural environments, distinguished based on a tetrahedral order parameter. The small wavenumber behavior of the partial structure factors indicates the presence of effective attractive interactions between molecules with similar local environments and effective repulsive interactions between molecules with different local environments. These effective interactions lead to significant concentration fluctuations under ambient conditions. The concentration fluctuations correlate with density fluctuations, and provide an explanation for the recently reported (Huang et al. Proc. Natl. Acad. Sci. U.S.A. 2009, 36, 15214) increase in the structure factor at small wavenumber, as well as for the well-known anomalous temperature dependence of the isothermal compressibility.
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