Abstract
Abstract Monte Carlo computer simulations with the TIP4P intermolecular potential are performed in 9 thermodynamic states of compressed liquid water along the 298 K isotherm. Two distinct pressure ranges are found in the pressure dependence of the OO near-neighbor distances in qualitative agreement with the X-ray diffraction data. Nevertheless, the experimentally observed minimum in this dependence is not reproduced by the present simulations. The evolution of hydrogen-bonded network in liquid water under gradual compression is quantitatively analyzed using the combined geometric and energetic criterion of hydrogen bonding. Despite some bending and weakening of the existing hydrogen bonds, the average topology of the H-bonded network remains intact, and the average number of hydrogen bonds per a water molecule remains constant ( n HB > = 3.2) over the whole pressure range studied, while the increase in density is mainly achieved by an increased packing efficiency of non-bonded nearest and second nearest neighbors.
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