COOPERATIVE EFFECTS IN SIMULATED WATER

Computer simulation calculations on liquid water, aqueous solutions and biological interfaces have been made almost universally assuming pair-additive interactions. Experimental and theoretical evidence implies this is a serious oversimplification. The development and testing of a different approach is reviewed in which many-body forces are specifically taken into account through molecular polarisation. Solution and interfacial properties of aqueous systems are particularly sensitive to such forces. © 1979 Nature Publishing Group.