A simple second order thermodynamic perturbation theory for associating fluids

An approximation within Wertheim's second order perturbation theory is proposed which allows for the development of a general solution for pure component fluids with an arbitrary number and functionality of association sites. The solution is closed, concise and general for all second order effects such as ring formation, steric hindrance and hydrogen bond cooperativity. The approach is validated by comparison to hydrogen bond structure data for liquid water.

Unusually strong hydrogen bond cooperativity in particular (H2O)20 clusters

We “engineered” a water cluster with the strongest hydrogen bond ever found in neutral water and studied the origin of its unusual strength as well as the structural, vibrational, and NMR properties of the cluster.

Origin of cooperativity in hydrogen bonding

Hydrogen bond cooperativity results from interactions between effective point dipoles which account for many-body contributions to cooperativity.