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The so-called thermodynamic anomalies of water form an integral part of thepeculiar behaviour of this both important and ubiquitous molecule. In thispaper our aim is to establish whether the recently proposed TIP4P/2005 model iscapable of reproducing a number of these anomalies. Using molecular dynamicssimulations we investigate both the maximum in density and the minimum in theisothermal compressibility along a number of isobars. It is shown that themodel correctly describes the decrease in the temperature of the densitymaximum with increasing pressure. At atmospheric pressure the model exhibits anadditional minimum in density at a temperature of about 200K, in good agreementwith recent experimental work on super-cooled confined water. The model alsopresents a minimum in the isothermal compressibility close to 310K. We havealso investigated the atmospheric pressure isobar for three other water models;the SPC/E and TIP4P models also present a minimum in the isothermalcompressibility, although at a considerably lower temperature than theexperimental one. For the temperature range considered no such minimum is foundfor the TIP5P model.

molecular physics

Anomalies in water as obtained from computer simulations of the  TIP4P/2005 model: density maxima, and density, isothermal compressibility and  heat capacity minima