Understanding liquid water from first principles: A tale of two liquids

Marivi Fernandez-Serra
 Thursday, October 18, 2018
 4pm in Dow 107
 Despite the simplicity of its molecular structure, condensed phases of water present a complicated phase diagram that has not yet been fully completed. Liquid water as we know it is not a simple liquid. The anomalies of water manifest in many thermodynamic and structural ways. Because of this the complete understanding of the phase diagram of liquid water and ice is still an active area of research in the chemical physics community. In this talk I will present how this problem can be addressed using density functional theory. Our results show that the anomalies of water are strongly linked to the coupling between vibrational and electronic degrees of freedom in the hydrogen bond interaction. And that both electronic and nuclear quantum effects play a role in the second critical point conjecture. In addition, I will show how the second critical point scenario also connects to the interaction of water with functional semiconductor and metallic surfaces. I will present the state of the art of current simulations and the challenges we face, focusing on two specific problems: the description of aqueous solvated electrode surfaces and the simulation of photocatalytic surfaces in aqueous environments.
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