Rose water in random porous media : associative replica Ornstein-Zernike theory study

Ogrin, Peter (avtor), Urbič, Tomaž (avtor)

The properties of water are vastly affected by its local environment or in other words the system in which water is present. There are many systems in which water is confined in pores of different sizes and shapes. We studied the system in which porous media consisted of quenched Lennard-Jones disks and water modelled as rose water which was allowed to move inside pores. Associative replica Ornstein–Zernike theory was used to calculate the properties of the system. The accuracy of the theory under different conditions was tested against Monte Carlo simulations. The advantage of the theory is that it is magnitudes faster than computer simulations. From pair distribution functions calculated with the theory, the effects of different conditions on the structure of the system was investigated. We also studied how different conditions such as fluid temperature, fluid density, matrix density and matrix particle size affect a fraction of bonded molecules, excess internal energy and isothermal compressibility.

• Jezik: Angleški jezik
• Ključne besede: replica, rose water, integral equation theory, Monte Carlo
• 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. 120682
• PID: 20.500.12556/RUL-143364
• UDK: 544.27
• ISSN pri članku: 0167-7322
• DOI: 10.1016/j.molliq.2022.120682
• COBISS.SI-ID: 128026883
• 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: voda, lastnosti vode, porozni medij, Monte Carlo simulacije