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Special Lecture

Lecture Title "COMPUTATIONAL INVESTIGATION OF THE LIQUID-LIQUID TRANSITION IN DEEPLY SUPERCOOLED WATER"
Date Tuesday 17 October 2017 14:30
Lecturer Dr. Pablo G. Debenedetti
(Dean for Research, Princeton University)
Place

IMS, Research Building, Seminar Room, #201
Summary

Supercooled water exhibits numerous anomalies in its thermodynamic properties. The existence of a metastable phase transition between two liquid phases has been proposed as a thermodynamically-consistent interpretation [Poole et al., Nature, 360, 6402 (1992)] of experimental data. One of the most interesting scientific controversies of the past few years originates in the claim that the liquid-liquid transition in molecular models of water is really a misinterpreted crystallization transition [Limmer and Chandler, J. Chem. Phys., 135, 134503 (2011); J. Chem. Phys., 138, 214504 (2013)]. Several other free energy studies [e.g., Liu et al., J. Chem. Phys., 131, 104508 (2009); Sciortino et al., Phys. Chem. Chem. Phys., 13, 19759 (2011); Liu et al., J. Chem. Phys., 137, 214505 (2012); Poole et al., J. Chem. Phys., 138, 034505 (2013); Palmer et al., Nature, 510, 385 (2014); Smallenburg and Sciortino, Phys. Rev. Lett., 115, 015701 (2015)], provide conclusive evidence contradicting this claim. Until very recently, the origin of the discrepancy was not understood. Analysis of the hybrid Monte Carlo code used by Limmer and Chandler sheds light into the origin of the discrepancy. Interfacial thermodynamic arguments and large-system simulations demonstrate the stability of a liquid-liquid interface, and highlight the crucial role of system geometry in simulations of coexisting phases.
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Contact: Shinji SAITO (ext. 7300)
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