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

Povzetek

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.

Ključne besede

Monte Carlo simulacije;Mercedes-Benz model vode;mešanice voda-alkohol;metanol;etanol;

Podatki

Jezik: Angleški jezik
Leto izida:
Tipologija: 1.01 - Izvirni znanstveni članek
Organizacija: UL FKKT - Fakulteta za kemijo in kemijsko tehnologijo
UDK: 544.27
COBISS: 128030467 Povezava se bo odprla v novem oknu
ISSN: 0167-7322
Št. ogledov: 64
Št. prenosov: 26
Ocena: 0 (0 glasov)
Metapodatki: JSON JSON-RDF JSON-LD TURTLE N-TRIPLES XML RDFA MICRODATA DC-XML DC-RDF RDF

Ostali podatki

Sekundarni jezik: Slovenski jezik
Sekundarne ključne besede: Monte Carlo simulacije;Mercedes-Benz model vode;mešanice voda-alkohol;metanol;etanol;
Vrsta dela (COBISS): Članek v reviji
Strani: str. 1-12
Letnik: ǂVol. ǂ368
Zvezek: ǂpt. ǂA
Čas izdaje: 15 Dec. 2022
DOI: 10.1016/j.molliq.2022.120692
ID: 17430439