Continuous and Discontinuous Dynamic Crossover in Supercooled Water in Computer Simulations

Overview

Journal J Phys Chem Lett

Publisher American Chemical Society

Specialty Chemistry

Date 2016 Aug 2

PMID 27476514

Citations 2

Authors

Zhonghua Ma

Jicun Li

Feng Wang

Affiliations

Soon will be listed here.

Abstract

The dynamic crossover behavior of supercooled water as described by the first-principle based WAIL potential was investigated. Below the second liquid-liquid critical point, the viscosity shows a discontinuous jump consistent with a first-order phase transition between the high density liquid and the low density liquid. Above the critical point, a continuous transition occurs with only the first derivative of viscosity being discontinuous, and the dynamic crossover temperature is about 8 K below the thermodynamic switchover temperature. The 8 K shift can be explained by a delay in dynamic crossover, which does not occur until the more viscous liquid starts to dominate the population and jams the flow. On the basis of finite-size effects observed in our simulations, we believe that dynamic discontinuity may be observable above the critical point in confined water when the confinement is on a length scale shorter than the spatial correlation.

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