Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 5, Issue 1, Pages 138-142Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz4023927
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- Deutsche Forschungsgemeinschaft [SFB 749/C4]
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The existence of a density maximum at 277 K is probably the most prominent anomaly among the many very special thermodynamic properties of liquid water. While usually attributed to so-called hydrogen bonding, the microscopic physical cause of this prominent anomaly is still elusive. Here we show that the density anomaly is caused by those short-range electrostatic forces, which are generated by the quadrupole and higher moments of the charge distributions present in liquid-phase water molecules. This conclusion derives from 20 ns replica exchange molecular-dynamics simulations with closely related polarizable four-, five-, and six-point water models. As soon as the model complexity suffices to represent the higher electrostatic moments with sufficient accuracy, the density temperature profile n(T) calculated for T is an element of [250,320] K at the standard pressure 1 bar locks in to the experimental observation. The corresponding six-point model is, therefore, the most simple available cartoon for liquid-phase water molecules.
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