@article{419e68dd81744b46aef6f95a06ca5e80,
title = "A Bayesian approach for identification of ice Ih, ice Ic, high density, and low density liquid water with a torsional order parameter",
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.",
author = "Masakazu Matsumoto and Takuma Yagasaki and Hideki Tanaka",
note = "Funding Information: The present work was supported by a grant of MORINO FOUNDATION FOR MOLECULAR SCIENCE and JSPS KAK-ENHI Grant No. 16K05658 and MEXT as “Priority Issue on Post-Kcomputer” (Development of new fundamental technologies for high-efficiency energy creation, conversion/storage and use). MD simulations were performed on the computers at the Research Center for Computational Science, Okazaki, Japan. Publisher Copyright: {\textcopyright} 2019 Author(s).",
year = "2019",
month = jun,
day = "7",
doi = "10.1063/1.5096556",
language = "English",
volume = "150",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "21",
}