Water's signature properties

Nothing has fascinated people like water from antiquity to the present. It is not surprising given its ubiquiity and importance to life, that water is widely studied by scientists and engineers today. Modeling water on computers began in the early 1940's has been is a hotly contested and exciting field ever since. In recent paper to be published in 2015, a water model was constructed using a simplified version of water's electronic degrees of freedom that can be solved quickly yet without perturbation expansions that lead to the modeler choosing the important terms as opposed to the environment. This precription, a complete but approximate model solved in "strong coupling", allows the model to predict water's properties from ice through liquid-gas coexistance up through the critical point. Below a snap shot of a box of water, showing hydrogen bond as dotted lines is presented on the left. On the right the redistribution of the (average) electron density around water - pink is a decrease and blue is an increase - showing the water's dipole moment substantially increaes in solution.

Key References:

1. "Low variance energy estimators for systems of quantum Drude oscillators: Treating harmonic path integrals with large separations of time scales", J Chem Phys 126 074104.

2. "Quantum Drude oscillator model of atoms and molecules: Manybody polarization and dispersion interactions for atomistic simulation", Phys Rev B 87 144103.

3. "Electronically coarsegrained model for water", Phys Rev Lett 110 227801.

4. "Signature properties of water: Their molecular electronic origins", accepted 2015.