Monte Carlo simulations of simple two dimensional water-alcohol mixtures

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

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.

• Jezik: Angleški jezik
• Ključne besede: Monte Carlo method, Marcedes-Benz water model, water-alcohol mixtures, methanol, ethanol
• Vrsta gradiva: Članek v reviji
• Tipologija: 1.01 - Izvirni znanstveni članek
• Organizacija: FKKT - Fakulteta za kemijo in kemijsko tehnologijo
• Status publikacije: Objavljeno
• Različica publikacije: Objavljena publikacija
• Leto izida: 2022
• Št. strani: 12 str.
• Številčenje: Vol. 368, pt. A, art. 120692
• PID: 20.500.12556/RUL-143363
• UDK: 544.27
• ISSN pri članku: 0167-7322
• DOI: 10.1016/j.molliq.2022.120692
• COBISS.SI-ID: 128030467
• Datum objave v RUL: 16.12.2022

Gradivo je del revije

• Naslov: Journal of molecular liquids
• Skrajšan naslov: J. mol. liq.
• Založnik: Elsevier
• ISSN: 0167-7322
• COBISS.SI-ID: 15382277

Licence

• Licenca: CC BY-NC 4.0, Creative Commons Priznanje avtorstva-Nekomercialno 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by-nc/4.0/deed.sl
• Opis: Licenca Creative Commons, ki prepoveduje komercialno uporabo, vendar uporabniki ne rabijo upravljati materialnih avtorskih pravic na izpeljanih delih z enako licenco.

Sekundarni jezik

• Jezik: Slovenski jezik
• Ključne besede: Monte Carlo simulacije, Mercedes-Benz model vode, mešanice voda-alkohol, metanol, etanol