The structure of water: A historical perspective

Attempts to understand the molecular structure of water were first made well over a century ago. Looking back at the various attempts, it is illuminating to see how these were conditioned by the state of knowledge of chemistry and physics at the time and the experimental and theoretical tools then available. Progress in the intervening years has been facilitated by not only conceptual and theoretical advances in physics and chemistry but also the development of experimental techniques and instrumentation. Exploitation of powerful computational methods in interpreting what at first sight may seem impenetrable experimental data has led us to the consistent and detailed picture we have today of not only the structure of liquid water itself and how it changes with temperature and pressure but also its interactions with other molecules, in particular those relevant to water’s role in important chemical and biological processes. Much remains to be done in the latter areas, but the experimental and computational techniques that now enable us to do what might reasonably be termed “liquid state crystallography” have opened the door to make possible further advances. Consequently, we now have the tools to explore further the role of water in those processes that underpin life itself—the very prospect that inspired Bernal to develop his ideas on the structure of liquids in general and of water in particular.