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

Hribar-Lee, Barbara (author)

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.

• Language: English
• Keywords: water model, central force, thermodynamic properties, integral equations, adsorption isotherm
• 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
• Publication date: 01.12.2023
• Year: 2023
• Number of pages: 10 str.
• Numbering: Vol. 13, iss. 12, art. 125320
• PID: 20.500.12556/RUL-153516
• UDC: 544.27
• ISSN on article: 2158-3226
• DOI: 10.1063/5.0184830
• COBISS.SI-ID: 180293891
• Publication date in RUL: 11.01.2024

Record is a part of a journal

• Title: AIP advances
• Publisher: 2011-
• ISSN: 2158-3226
• COBISS.SI-ID: 24775975

Licences

• License: CC BY 4.0, Creative Commons Attribution 4.0 International
• Link: http://creativecommons.org/licenses/by/4.0/
• Description: This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.

Secondary language

• Language: Slovenian
• Keywords: model vode, centralna sila, termodinamične lastnosti, teorija integralskih enačb, adsorpcijska izoterma

Projects

• Funder: ARRS - Slovenian Research Agency
• Project number: P1-0201
• Name: Fizikalna kemija