Sedlmeier, Felix and Horinek, Dominik and Netz, Roland R. (2011) Spatial Correlations of Density and Structural Fluctuations in Liquid Water: A Comparative Simulation Study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133 (5). pp. 1391-1398. ISSN 0002-7863,
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We use large-scale classical simulations employing different force fields to study spatial correlations between local density and structural order for water in the liquid temperature range. All force fields investigated reproduce the main features of the experimental SAXS structure factor S(q), including the minimum at small q, and the recent TIP4P/2005 parametrization yields almost quantitative agreement. As local structural order parameters we consider the tetrahedrality and the number of hydrogen bonds and calculate all pure and mixed spatial two-point correlation functions. Except for the density-density correlation function, there are only weak features present in all other correlation functions, showing that the tendency to form structural clusters is much weaker than the well-known tendency of water to form density clusters (i.e., spatially correlated regions where the density deviates from the mean). In particular, there are only small spatial correlations between local density and structural fluctuations, suggesting that features in density-density correlations (such as measured by the structure factor) are not straightforwardly related to spatial correlations of structure in liquid water.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | X-RAY-SCATTERING; PARTICLE MESH EWALD; SUPERCOOLED WATER; ISOTHERMAL COMPRESSIBILITY; POTENTIAL FUNCTIONS; AMBIENT CONDITIONS; HEAT-CAPACITY; GLASSY WATER; BEHAVIOR; MODEL; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Dominik Horinek |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 26 Jun 2020 05:15 |
| Last Modified: | 26 Jun 2020 05:15 |
| URI: | https://pred.uni-regensburg.de/id/eprint/21274 |
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