Bernal and the structure of water

Abstract

Bernal recognised early on the importance of water in biological systems and processes, and hence the need to understand the structure of the liquid if he was to understand its biological functionality. Although the structure of crystalline ice had been solved only a few years earlier, and little was understood about the structures of liquids in general, in 1933 he published what is still regarded as a seminal paper which treated not only the structure of liquid water itself, but also addressed an impressively wide range of problems of ice and ionic solutions. Imaginatively exploiting ideas that were developing at the time, he proposed a model for water that reproduced the main features of its x-ray diffraction pattern. Despite the success of this model, however, he subsequently found it unsatisfactory – ‘‘a delusive approach, postulating a greater degree of order in the liquid than actually exists there’’. Building on the very successful ‘‘random packing’’ model of simple liquids that he developed in the 1950s and 60s, he was ultimately led to a ‘‘random network’’ model that was consistent with the known properties of the individual water molecules, and that again could reproduce a range of experimental data – but this time without the model being too ordered. Todays state of the art experiments essentially verify the underlying validity of his ideal model. And even his 1933 model of the water molecule itself is mimicked in some of the more successful molecular models used in todays computer simulations of aqueous systems.