Rose water in random porous media

associative replica Ornstein-Zernike theory study

Peter Ogrin (Author), Tomaž Urbič (Author)

Abstract

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.

Keywords

voda;lastnosti vode;porozni medij;

Data

Language:	English
Year of publishing:	2022
Typology:	1.01 - Original Scientific Article
Organization:	UL FKKT - Faculty of Chemistry and Chemical Technology
UDC:	544.27
COBISS:	128026883
ISSN:	0167-7322
Views:	67
Downloads:	29
Average score:	0 (0 votes)
Metadata:

Other data

Secondary language:	Slovenian
Secondary keywords:	voda;lastnosti vode;porozni medij;Monte Carlo simulacije;
Type (COBISS):	Article
Pages:	str. 1-12
Volume:	ǂVol. ǂ368
Issue:	ǂpt. ǂA
Chronology:	15 Dec. 2022
DOI:	10.1016/j.molliq.2022.120682
ID:	17430440