Monte Carlo simulations of simple two dimensional water-alcohol mixtures

Paulina Pršlja, Taja Žibert, Tomaz Urbic

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

5 Lataukset (Pure)

Abstrakti

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.
AlkuperäiskieliEnglanti
Artikkeli120692
Sivumäärä12
JulkaisuJournal of Molecular Liquids
Vuosikerta368
Varhainen verkossa julkaisun päivämäärä29 lokak. 2022
DOI - pysyväislinkit
TilaJulkaistu - 15 jouluk. 2022
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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