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Published on: May 5, 2017
A Bayesian approach for identification of ice Ih, ice Ic, high density, and low density liquid water with a torsional
Masakazu Matsumoto1, Takuma Yagasaki1, Hideki Tanaka1
1Research Institute for Interdisciplinary Science, Okayama University, Okayama 700-8530, Japan.
Abstract:
An order parameter is proposed to classify the local structures of liquid and solid water. The order parameter, which is calculated from the O-O-O-O dihedral angles, can distinguish ice Ih, ice Ic, high density, and low density liquid water. Three coloring schemes are proposed to visualize each of the coexisting phases in a system using the order parameter on the basis of Bayesian decision theory. The schemes are applied to a molecular dynamics trajectory in which ice nucleation occurs following spontaneous liquid-liquid separation in the deeply supercooled region as a demonstration.
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