Supercooled water in two dimensions: Structure and thermodynamics of the Mercedes-Benz model

0573919 - ÚCHP 2024 RIV NL eng J - Journal Article
Škvára, Jiří - Nezbeda, Ivo - Urbic, T.
Supercooled water in two dimensions: Structure and thermodynamics of the Mercedes-Benz model.
Journal of Molecular Liquids. Roč. 386, SEP 15 (2023), č. článku 122445. ISSN 0167-7322. E-ISSN 1873-3166
Grant - others:SRA(SI) P1-0201; NSH(SI) RM1GM135136; CEPUS(SI) CIII-SI-1312-01-1819
Institutional support: RVO:67985858
Keywords : supercooled water * hexatic transition * Mercedes-Benz model
OECD category: Physical chemistry
Impact factor: 6, year: 2022
Method of publishing: Open access with time embargo

The two-dimensional Mercedes-Benz model of water has been studied by molecular simulations over a wide range of thermodynamic conditions as an attempt to locate the supercooled region where a liquid-liquid separation and, potentially, also other structures may occur. Both the correlation functions and a number of local structure factors have been used to identify different structural arrangements. These include, in addition to the hexatic phase, also the hexagon, pentagon, and quadruplet arrangements. All these structures result from the competition between the hydrogen bonding and Lennard-Jones interactions and their effect at different temperatures and pressures. Based on the obtained results, an attempt is made to sketch a (rather complex) phase diagram of the model.
Permanent Link: https://hdl.handle.net/11104/0344300