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Molecular Simulations and Mathematical Models in Adsorption and Interface Science

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

Deadline for manuscript submissions: closed (31 December 2021) | Viewed by 16174

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Prof. Dr. Sylwester Furmaniak

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Guest Editor

Stanisław Staszic State University of Applied Sciences in Piła, Piła, Poland
Interests: adsorption; carbonaceous materials; molecular simulations; Monte Carlo techniques; theoretical models
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Dr. Piotr A Gauden

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Chair of Materials Chemistry, Adsorption and Catalysis Carbon Materials Application in Electrochemistry and Environmental Protection Reserch Group, Nicolaus Copernicus University in Toruń, Toruń, Poland
Interests: material science; synthesis and characterization of carbonaceous nanomaterials; characterization of porous structures; mathematical modeling and simulation; adsorption
Special Issues, Collections and Topics in MDPI journals

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

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Keywords

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

Published Papers (7 papers)

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Research

8 pages, 3167 KiB

Open AccessArticle

Zn and Ag Doping on Hydroxyapatite: Influence on the Adhesion Strength of High-Molecular Polymer Polycaprolactone

by Jiaming Song, Xuehan Li, Naiyu Cui, Xinyue Lu, Jiahao Yun, Qixuan Huang, Yunhan Sun, Eui-Seok Lee and Hengbo Jiang

Molecules 2022, 27(6), 1928; https://doi.org/10.3390/molecules27061928 - 16 Mar 2022

Cited by 2 | Viewed by 1785

Abstract

In this study, density functional theory was employed to calculate the adsorption of polycaprolactone (PCL) by pure hydroxyapatite (HA), Zn-doped HA, and Ag-doped HA, and the interaction of PCL on the surface of HA (001) was simulated. The results show that there was significant electron transfer between the carbonyl O in PCL and the Zn, Ag, and Ca in HA, forming coordinate bonds. The binding energies of Ag-doped HA/PCL and Zn-doped HA/PCL were much higher than those of HA/PCL. HA doped with Ag had the highest binding energy to PCL. Therefore, we believe that when HA is doped with Ag atoms, its adsorption capacity for PCL can be increased. The results obtained in this study can be used as a guide for the development of HA/PCL bone graft composite material doped with appropriate metal ions to improve its adsorption capacity. Full article

(This article belongs to the Special Issue Molecular Simulations and Mathematical Models in Adsorption and Interface Science)

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13 pages, 8539 KiB

Open AccessArticle

Umbrella Sampling Simulations of Carbon Nanoparticles Crossing Immiscible Solvents

by Anastasios Gotzias

Molecules 2022, 27(3), 956; https://doi.org/10.3390/molecules27030956 - 31 Jan 2022

Cited by 3 | Viewed by 3239

Abstract

We use molecular dynamics to compute the free energy of carbon nanoparticles crossing a hydrophobic–hydrophilic interface. The simulations are performed on a biphasic system consisting of immiscible solvents (i.e., cyclohexane and water). We solvate a carbon nanoparticle into the cyclohexane layer and use a pull force to drive the nanoparticle into water, passing over the interface. Next, we accumulate a series of umbrella sampling simulations along the path of the nanoparticle and compute the solvation free energy with respect to the two solvents. We apply the method on three carbon nanoparticles (i.e., a carbon nanocone, a nanotube, and a graphene nanosheet). In addition, we record the water-accessible surface area of the nanoparticles during the umbrella simulations. Although we detect complete wetting of the external surface of the nanoparticles, the internal surface of the nanotube becomes partially wet, whereas that of the nanocone remains dry. This is due to the nanoconfinement of the particular nanoparticles, which shields the hydrophobic interactions encountered inside the pores. We show that cyclohexane molecules remain attached on the concave surface of the nanotube or the nanocone without being disturbed by the water molecules entering the cavity. Full article

(This article belongs to the Special Issue Molecular Simulations and Mathematical Models in Adsorption and Interface Science)

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25 pages, 988 KiB

Open AccessArticle

Lattice Model of Multilayer Adsorption of Particles with Orientation Dependent Interactions at Solid Surfaces

by Andrzej Patrykiejew

Molecules 2021, 26(18), 5622; https://doi.org/10.3390/molecules26185622 - 16 Sep 2021

Cited by 3 | Viewed by 1289

Abstract

A simple lattice model has been used to study the formation of multilayer films by fluids with orientation-dependent interactions on solid surfaces. The particles, composed of two halves (A and B) were allowed to take on one of six different orientations. The interaction between a pair of differently oriented neighboring particles was assumed to depend on the degrees to which their A and B parts overlap. Here, we have assumed that the AA interaction was strongly attractive, the AB interaction was set to zero, while the BB interaction was varied between 0 and

- 1.0

. The ground state properties of the model have been determined for the systems being in contact with non-selective and selective walls over the entire range of BB interaction energies between 0 and

- 1.0

. It has been demonstrated that the structure of multilayer films depends on the strengths of surface potential felt by differently oriented particles and the interaction between the B halves of fluid particles. Finite temperature behavior has been studied by Monte Carlo simulation methods. It has been shown that the bulk phase phase diagram is qualitatively independent of the BB interaction energy, and has the swan neck shape, since the high stability of the dense ordered phase suppresses the possibility of the formation of disordered liquid-like phase. Only one class of non-uniform systems with the BB interaction set to zero has been considered. The results have been found to be consistent with the predictions stemming form the ground state considerations. In particular, we have found that a complete wetting occurs at any temperature, down to zero. Furthermore, the sequences of layering transitions, and the structure of multilayer films, have been found to be the same as observed in the ground state. Full article

(This article belongs to the Special Issue Molecular Simulations and Mathematical Models in Adsorption and Interface Science)

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22 pages, 9038 KiB

Open AccessArticle

Bioconvection Due to Gyrotactic Microorganisms in Couple Stress Hybrid Nanofluid Laminar Mixed Convection Incompressible Flow with Magnetic Nanoparticles and Chemical Reaction as Carrier for Targeted Drug Delivery through Porous Stretching Sheet

by F. M. Alharbi, Muhammad Naeem, Muhammad Zubair, Muhammad Jawad, Wajid Ullah Jan and Rashid Jan

Molecules 2021, 26(13), 3954; https://doi.org/10.3390/molecules26133954 - 28 Jun 2021

Cited by 21 | Viewed by 2326

Abstract

In this paper, the steady electrically conducting hybrid nanofluid (CuO-Cu/blood) laminar-mixed convection incompressible flow at the stagnation-point with viscous and gyrotactic microorganisms is considered. Additionally, hybrid nanofluid flow over a horizontal porous stretching sheet along with an induced magnetic field and external magnetic field effects that can be used in biomedical fields, such as in drug delivery and the flow dynamics of the microcirculatory system. This investigation can also deliver a perfect view about the mass and heat transfer behavior of blood flow in a circulatory system and various hyperthermia treatments such as the treatment of cancer. The simple partial differential equations (PDEs) are converted into a series of dimensional ordinary differential equations (ODEs), which are determined using appropriate similarities variables (HAM). The influence of the suction or injection parameter, mixed convection, Prandtl number, buoyancy ratio parameter, permeability parameter, magnetic parameter, reciprocal magnetic prandtl number, bioconvection Rayleigh number, coupled stress parameter, thermophoretic parameter, Schmidt number, inertial parameter, heat source parameter, and Brownian motion parameter on the concentration, motile microorganisms, velocity, and temperature is outlined, and we study the physical importance of the present problem graphically. Full article

(This article belongs to the Special Issue Molecular Simulations and Mathematical Models in Adsorption and Interface Science)

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17 pages, 3936 KiB

Open AccessArticle

Fractional Dynamics of HIV with Source Term for the Supply of New CD4⁺ T-Cells Depending on the Viral Load via Caputo–Fabrizio Derivative

by Zahir Shah, Rashid Jan, Poom Kumam, Wejdan Deebani and Meshal Shutaywi

Molecules 2021, 26(6), 1806; https://doi.org/10.3390/molecules26061806 - 23 Mar 2021

Cited by 36 | Viewed by 2356

Abstract

Human immunodeficiency virus (HIV) is a life life-threatening and serious infection caused by a virus that attacks

{CD 4}^{+}

T-cells, which fight against infections and make a person susceptible to other diseases. It is a global public health problem with no cure; [...] Read more.

Human immunodeficiency virus (HIV) is a life life-threatening and serious infection caused by a virus that attacks

{CD 4}^{+}

T-cells, which fight against infections and make a person susceptible to other diseases. It is a global public health problem with no cure; therefore, it is highly important to study and understand the intricate phenomena of HIV. In this article, we focus on the numerical study of the path-tracking damped oscillatory behavior of a model for the HIV infection of

{CD 4}^{+}

T-cells. We formulate fractional dynamics of HIV with a source term for the supply of new CD4⁺ T-cells depending on the viral load via the Caputo–Fabrizio derivative. In the formulation of fractional HIV dynamics, we replaced the constant source term for the supply of new

{CD 4}^{+}

T-cells from the thymus with a variable source term depending on the concentration of the viral load, and introduced a term that describes the incidence of the HIV infection of

{CD 4}^{+}

T-cells. We present a novel numerical scheme for fractional view analysis of the proposed model to highlight the solution pathway of HIV. We inspect the periodic and chaotic behavior of HIV for the given values of input factors using numerical simulations. Full article

(This article belongs to the Special Issue Molecular Simulations and Mathematical Models in Adsorption and Interface Science)

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13 pages, 1466 KiB

Open AccessArticle

The Finite Pore Volume GAB Adsorption Isotherm Model as a Simple Tool to Estimate a Diameter of Cylindrical Nanopores

by Sylwester Furmaniak, Piotr A. Gauden, Maria Leżańska, Radosław Miśkiewicz, Anna Błajet-Kosicka and Piotr Kowalczyk

Molecules 2021, 26(6), 1509; https://doi.org/10.3390/molecules26061509 - 10 Mar 2021

Cited by 23 | Viewed by 2081

Abstract

The finite pore volume Guggenheim–Anderson–de Boer (fpv-GAB) adsorption isotherm model has been considered as a simple tool which not only enables us to analyze the shape of isotherms theoretically, but also provides information about pore diameter. The proposed methodology is based on the geometrical considerations and the division of the adsorption space into two parts: the monolayer and the multilayer space. The ratio of the volumes of these two spaces is unambiguously related to the pore diameter. This ratio can be simply determined from the 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 using a series of isotherms simulated inside ideal carbon nanotubes. The adsorption data for some real adsorbents has also been used during tests. The studies performed 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 reflects well the differences in pore sizes for the series of materials. Therefore, it can be treated as a convenient tool to compare various samples. Full article

(This article belongs to the Special Issue Molecular Simulations and Mathematical Models in Adsorption and Interface Science)

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18 pages, 5577 KiB

Open AccessArticle

Removal of Cu(II) Contamination from Aqueous Solution by Ethylenediamine@β-Zeolite Composite

by Peng Liu, Hui Ruan, Tiantian Li, Jiaqi Chen, Fuqiu Ma, Duoqiang Pan and Wangsuo Wu

Molecules 2021, 26(4), 978; https://doi.org/10.3390/molecules26040978 - 12 Feb 2021

Cited by 1 | Viewed by 1849

Abstract

The low cost β-zeolite and ethylenediamine modified β-zeolite (EDA@β-zeolite) were prepared by self-assembly method and used for Cu(II) removal from contaminated aqueous solution. Removal ability of β-zeolite toward Cu(II) was greatly improved after ethylenediamine (EDA) modification, the removal performance was greatly affected by environmental conditions. XPS results illustrated that the amide group played important role in the removal process by forming complexes with Cu(II). The EDA@β-zeolite showed desirable recycling ability. The finding herein suggested that the proposed composite is a promising and suitable candidate for the removal of Cu(II) from contaminated natural wastewater and aquifer. Full article

(This article belongs to the Special Issue Molecular Simulations and Mathematical Models in Adsorption and Interface Science)

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