Water Thermodynamics using the Two-State Theory

This project investigates the two-state theory as a framework for explaining the anomalous behavior of water and aqueous mixtures, postulating that water can be structurally described on the basis of the dynamic equilibrium between two distinct clusters of hydrogen-bonded molecules.

One of these clusters is a tetrahedrally ordered structure, commonly referred to as low-density water, or LDW, while the other corresponds to a more compact and structurally disordered arrangement, known as high-density water.

The coexistence and fluctuation between these two structures are believed to be linked to the unusual responses of thermodynamic properties, such as density, isothermal compressibility, and heat capacity, with varying temperature and pressure.

The objective is to understand the implications of this theory on aqueous mixtures properties, using molecular-dynamics simulations to evaluate the extent of the influence of different solutes in the structure of water. As a result, we expect to develop molecular models capable of capturing the anomalous properties of pure water and aqueous mixtures.

Main supervisor:

Professor Georgios M. Kontogeorgis

Co- supervisor:

Professor Xiaodong Liang,

Tenure Track Research Scientist Nefeli Effrosyni Novak