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Special Issue "Molecular Simulations and Mathematical Models in Adsorption and Interface Science"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: 15 March 2021.

Special Issue Editors

Prof. Dr. Sylwester Furmaniak
Guest Editor
Stanisław Staszic State University of Applied Sciences in Piła, Piła, Poland
Interests: adsorption; carbonaceous materials; molecular simulations; Monte Carlo techniques; theoretical models
Prof. Dr. Piotr A Gauden
Guest Editor
Nicolaus Copernicus University in Toruń, Chair of Materials Chemistry, Adsorption and Catalysis Carbon Materials Application in Electrochemistry and Environmental Protection Reserch Group, Toruń, Poland
Interests: material science; synthesis and characterization of carbonaceous nanomaterials; characterization of porous structures; mathematical modeling and simulation; adsorption

Special Issue Information

Dear Colleagues,

Adsorption and other interface phenomena are very important in many areas, including chemical engineering, catalysis, environmental protection, separation technology, medicine, biochemistry, electrochemistry, analytical chemistry, and others. Experimental studies in these fields are successfully complemented by theoretical approaches. Applications of molecular simulations and/or mathematical models enable analysis, better understanding, and explanation of interface processes. Such methods also make it possible to design and/or predict new phenomena, materials, and applications. Molecular simulations, e.g., Monte Carlo techniques and molecular dynamics, give direct insight into the mechanism at the molecular level, which is generally difficult to achieve in experimental studies. Theoretical models, for example, of adsorption isotherms or kinetic curves are very useful tools to analyze experimental data. They facilitate quantitative studies and comparison of different data.

This Special Issue welcomes original papers and reviews reporting all the aspects of molecular simulations and/or mathematical models applications in studies on adsorption and interface science. Both strictly theoretical papers as well as those combining experimental results with a theoretical approach are invited.

Prof. Dr. Sylwester Furmaniak
Prof. Dr. Piotr A Gauden
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • Adsorption
  • Adsorbents
  • Interface phenomena
  • Monte Carlo simulations
  • Molecular dynamics
  • Mathematical models
  • Adsorption isotherms
  • Kinetic curves

Published Papers

This special issue is now open for submission, see below for planned papers.

Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Title: The finite pore volume GAB adsorption isotherm model as a simple tool to estimate a diameter of cylindrical nanopores
Authors: Sylwester Furmaniak1; Piotr A. Gauden2; Maria Leżańska3; Radosław Miśkiewicz4; Anna Błajet-Kosicka1; Piotr Kowalczyk5
Affiliation: 1 Stanisław Staszic State University of Applied Sciences in Piła, Poland; 2 Carbon Materials Application in Electrochemistry and Environmental Protection Reserch Group, Faculty of Chemistry, Nicolaus Copernicus University in Toruń, Toruń, Poland; 3 Research Group for Modeling and Synthesis of Novel Materials, Faculty of Chemistry, Nicolaus Copernicus University in Toruń, Toruń, Poland; 4 Silesian University of Technology, Faculty of Organization and Management, Gliwice, Poland; 5 School of Engineering and Information Technology, Murdoch University, Murdoch, Australia
Abstract: The finite pore volume GAB (fpv-GAB) adsorption isotherm model has been considered as a simple tool which not only enables to analyze the shape of isotherms theoretically, but also provides information about the pore diameter. The proposed methodology is based on the geometrical considerations and the division of adsorption space into two parts: the monolayer and the multilayer space. The ratio of volumes of these two spaces is unambiguously related to the pore diameter. This ratio can be simply determined from N2 adsorption isotherm by its fitting with the use of fpv-GAB model. The volume ratio is equal to the ratio of the adsorption capacities in the monolayer and the multilayer – two of the best-fit parameters. The suggested approach has been verified by the use the series of isotherms simulated inside ideal carbon nanotubes. The adsorption data for some real adsorbents has also been used during tests. The performed studies have proven that diameters estimated with the use of the proposed method are comparable with the geometrical sizes or diameters published by others and based on the application of more sophisticated methods. For pores wider than 3 nm, the relative error does not exceed a few percent. The approach based on the fpv-GAB model, well reflects the differences in pore sizes for the series of materials. Therefore, it can be treated as a convenient tool to compare various samples.

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