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Bingqing Cheng (Materials Science, EPFL)

7th November 2018 @ 4:00 pm - 5:00 pm

Title: Ab initio thermodynamics of liquid and solid water

Abstract: A central goal of computational physics and chemistry is to predict material
properties using first principles methods based on the fundamental laws of quantum
mechanics. However, the high computational costs of these methods typically prevent
rigorous predictions of macroscopic quantities at finite temperatures, such as heat
capacity, density, and chemical potential. Here, we enable such predictions by
marrying advanced free energy methods with data-driven machine learning interatomic
potentials. We show that, for the omnipresent and technologically essential system of
water, a first-principles thermodynamic description not only leads to excellent
agreement with experiments, but also reveals the crucial role of nuclear quantum
fluctuations in modulating  the thermodynamic stabilities of different phases of
water.

Details

Date:
7th November 2018
Time:
4:00 pm - 5:00 pm

Venue

Bell Lecture Theatre

Organizer

Gareth Tribello