Monte Carlo simulations of simple two dimensional water-alcohol mixtures

Pršlja, Paulina (author), Žibert, Taja (author), Urbič, Tomaž (author)

Simple alcohols such as methanol and ethanol, are organic chemicals that can be used to store energy, which can be used as an alternative to fossil fuels. Each alcohol has at least one hydroxyl group attached to a carbon atom of an alkyl group. They can be considered as organic derivatives of water in which one of the hydrogen atoms is replaced by an alkyl group. In this work, we determined the thermodynamic and structural properties of two dimensional water-alcohol mixtures using the Monte Carlo method. We used two-dimensional Mercedes-Benz (MB) model for water and MB based models for lower alcohols. The structural and thermodynamic properties of the mixtures were studied by Monte Carlo simulations in the isothermal-isobaric ensemble. We show that 2D models display similar trends in the density maxima as in real water-alcohol mixtures. With increasing content of alcohols, the temperature of maxima increases and upon further increase starts to decrease and at high concentrations, the density maxima disappears.

• Language: English
• Keywords: Monte Carlo method, Marcedes-Benz water model, water-alcohol mixtures, methanol, ethanol
• 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. 368, pt. A, art. 120692
• PID: 20.500.12556/RUL-143363
• UDC: 544.27
• ISSN on article: 0167-7322
• DOI: 10.1016/j.molliq.2022.120692
• COBISS.SI-ID: 128030467
• Publication date in RUL: 16.12.2022

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-NC 4.0, Creative Commons Attribution-NonCommercial 4.0 International
• Link: http://creativecommons.org/licenses/by-nc/4.0/
• Description: A creative commons license that bans commercial use, but the users don’t have to license their derivative works on the same terms.

Secondary language

• Language: Slovenian
• Keywords: Monte Carlo simulacije, Mercedes-Benz model vode, mešanice voda-alkohol, metanol, etanol