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Physics Colloquium: Marivi Fernández-Serra, Understanding liquid water from first principles: a tale of two liquids

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Physics Colloquium: Marivi Fernández-Serra, Understanding liquid water from first principles: a tale of two liquids
When Mar 20, 2019
from 04:00 PM to 05:00 PM
Where MR418N
Contact Name
Contact Phone 212-650-7443
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Understanding liquid water from first principles: a tale of two liquids


Marivi Fernández-Serra
Professor, Department of Physics and Astronomy
State University of New York at Stony Brook, Stony Brook, NY

 

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.


I will also show how machine learning methods can help us understand both the structural order in liquid water and the physics of the electronic correlations
that determine the complexity of the potential energy surface of water.

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Marivi Fernández-Serra's research is in the field of computational condensed matter physics. She develops and applies methods to study the atomic and electronic dynamics of complex materials. One of her main research areas is the study of fundamental properties of liquid water using quantum mechanical simulations. In her group they are trying to understand  the origin of  the anomalies of the phase diagram of water.