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

Povzetek

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.

Ključne besede

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

Podatki

Jezik:	Angleški jezik
Leto izida:	2023
Tipologija:	1.01 - Izvirni znanstveni članek
Organizacija:	UL FKKT - Fakulteta za kemijo in kemijsko tehnologijo
UDK:	544.27
COBISS:	180293891
ISSN:	2158-3226
Št. ogledov:	28
Št. prenosov:	2
Ocena:	0 (0 glasov)
Metapodatki:

Ostali podatki

Sekundarni jezik:	Slovenski jezik
Sekundarne ključne besede:	model vode;centralna sila;termodinamične lastnosti;teorija integralskih enačb;adsorpcijska izoterma;
Vrsta dela (COBISS):	Članek v reviji
Strani:	str. 1-10
Letnik:	ǂVol. ǂ13
Zvezek:	ǂiss. ǂ12, [article no.] 125320
Čas izdaje:	Dec. 2023
DOI:	10.1063/5.0184830
ID:	22339581