Cooperative bond ordering in liquid

COOPERATIVE BOND ORDERING IN LIQUID ITS LINK TO LIQUID POLYMORPHISM AND WATER-LIKE ANOMALIES... 

Simple computer experiments (which employ 6-8 million water molecules) in which various fractions of H-bonds in ordinary ice are allowed to break are presented (6.1-6.2). The results of our calculations show that the small fraction of broken H-bonds (13-20%), which is usually considered enough for melting, is not sufficient to break up the network of H-bonds into separate clusters. Consequently, liquid water can be considered to be a deformed network with some ruptured H-bonds. The cooperative effect, first suggested by Frank and Wen, was examined by combining an ab initio quantum mechanical method with a combinatorial one (6.2). In agreement with the results obtained in (6.1), it is shown that 62-63% of H bonds must be broken in order to disintegrate a piece of ice (containing 8 million water molecules) into disconnected clusters. 

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