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

Ogrin, Peter (author), Urbič, Tomaž (author)

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.

• Language: English
• Keywords: replica, rose water, integral equation theory, Monte Carlo
• 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. 120682
• PID: 20.500.12556/RUL-143364
• UDC: 544.27
• ISSN on article: 0167-7322
• DOI: 10.1016/j.molliq.2022.120682
• COBISS.SI-ID: 128026883
• 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: voda, lastnosti vode, porozni medij, Monte Carlo simulacije