Liquid-vapour coexistence line and percolation line of rose water model

Ogrin, Peter (author), Urbič, Tomaž (author)

Monte Carlo simulations and Wertheim’s thermodynamic perturbation theory (TPT) are used to predict the phase diagram and percolation curve for the simple two-dimensional rose model of water. In the rose model of water, the water molecules are modelled as two-dimensional Lennard-Jones disks, with additional rose potentials for orientation dependent pairwise interactions that mimic formation of hydrogen bonds. Modifying both the shape and range of a 3-petal rose function, it was constructed an efficient and dynamical mimic of the 2D Mercedes Benz (MB) water model and experimental water. The liquid part of the phase space is explored using grand canonical Monte Carlo simulations and two versions of Wertheim’s TPT for associative fluids. We find that the theory reproduces well the physical properties of hot water but is less successful at capturing the more structured hydrogen bonding that occurs in cold water. In addition to reporting the phase diagram and percolation curve of the model, it is shown that the improved TPT predicts the phase diagram rather well, while the standard one predicts a phase transition at lower temperatures. For the percolation line, both versions have problems predicting the correct position of the line at high temperatures.

• Language: English
• Keywords: integral equation, percolation, critical point
• Work type: Article
• Typology: 1.01 - Original Scientific Article
• Organization: FKKT - Faculty of Chemistry and Chemical Technology
• Publication status: Published
• Publication version: Version of Record
• Year: 2022
• Number of pages: 12 str.
• Numbering: Vol. 367, pt. B, art. 120531
• PID: 20.500.12556/RUL-142793
• UDC: 544.27
• ISSN on article: 0167-7322
• DOI: 10.1016/j.molliq.2022.120531
• COBISS.SI-ID: 124673539
• Publication date in RUL: 25.11.2022

Record is a part of a journal

• Title: Journal of molecular liquids
• Shortened title: J. mol. liq.
• Publisher: Elsevier
• ISSN: 0167-7322
• COBISS.SI-ID: 15382277

Licences

• License: CC BY 4.0, Creative Commons Attribution 4.0 International
• Link: http://creativecommons.org/licenses/by/4.0/
• Description: This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.

Secondary language

• Language: Slovenian
• Keywords: voda, modeli vode, integralna enačba, simulacije