Applicability of a central force water model to study adsorption in disordered hydrophobic matrices - replica Ornstein-Zernike theory

Abstract

A simple central force water model to study adsorption in random Lennard-Jones-like matrices has been studied using the replica Ornstein–Zernike integral equation theory in hypernetted-chain (HNC) approximation and in HNC+bridge approximation. The structure of water in obstacle matrices of different sizes was studied, showing that the model appropriately accounts for the hydrophobic hydration. By calculating the chemical potential of water in the model adsorbent, we have constructed the adsorption isotherm. Except for the cases of highly dispersed matrices, water gets excluded from the crowded hydrophobic environment, as expected experimentally.

Keywords

model vode;centralna sila;termodinamične lastnosti;teorija integralskih enačb;adsorpcijska izoterma;water model;central force;thermodynamic properties;integral equations;adsorption isotherm;

Data

Language:	English
Year of publishing:	2023
Typology:	1.01 - Original Scientific Article
Organization:	UL FKKT - Faculty of Chemistry and Chemical Technology
UDC:	544.27
COBISS:	180293891
ISSN:	2158-3226
Views:	28
Downloads:	2
Average score:	0 (0 votes)
Metadata:

Other data

Secondary language:	Slovenian
Secondary keywords:	model vode;centralna sila;termodinamične lastnosti;teorija integralskih enačb;adsorpcijska izoterma;
Type (COBISS):	Article
Pages:	str. 1-10
Volume:	ǂVol. ǂ13
Issue:	ǂiss. ǂ12, [article no.] 125320
Chronology:	Dec. 2023
DOI:	10.1063/5.0184830
ID:	22339581