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Confinement Effect on the Stability of Different Molecular Species inside...
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Confinement Effect on the Stability of Different Molecular Species inside Nanostructures

A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Synthesis, Interfaces and Nanostructures".

Deadline for manuscript submissions: closed (31 August 2021) | Viewed by 10560

Special Issue Editor

Dr. Fabien Picaud

E-Mail Website
Guest Editor
Laboratoire de Nanomédecine, Imagerie et Thérapeutiques, EA 4662, Université Bourgogne Franche-Comté, Besancon, France
Interests: nanofluidics; encapsulation; drug; confinement

Special Issue Information

Dear Colleagues,

Since the 2000s, nanostructures have been extensively studied. Due to the fantastic evolution of experimental tools at the nanoscale, the unique properties of nanostructures, such as surface to volume ratio, transport properties, and confinement effects, have been extensively exploited for developing new kinds of fundamental applications, leading to the emergence of new scientific domains, such as nanomedicine or nanofluidics.

Indeed, the confinement of atoms or molecules in a nanostructure is a very promising way to obtain a specific area where chemical reactions can be controlled or to transport safely drug molecules. Moreover, this nanoconfinement was at the origin of the development of new scientific domains, such as nanocatalysis, nanodetection, or nanofluidics. In these latter cases, efforts are still underway to understand and discover all the properties of these domains, which are still unresolved.

This Special Issue aims to highlight recent advances in confinement effect on the stability of molecules inside nanostructures for the development of new applications. Therefore, we invite researchers to submit their original papers describing new findings in the field of confined materials. We expect contributions from a broad community of scientists working on multidisciplinary approaches leading to diverse applications in nanotechnology for the development of breakthrough innovations.

Dr. Fabien Picaud
Guest Editor

Manuscript Submission Information

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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. Nanomaterials 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 2900 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.

Keywords

  • Confinement
  • Nanostructures
  • Nanofluidics
  • Encapsulation

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Published Papers (4 papers)

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Research

20 pages, 14189 KiB  
Article
Phase Behavior and Composition Distribution of Multiphase Hydrocarbon Binary Mixtures in Heterogeneous Nanopores: A Molecular Dynamics Simulation Study
by Deraldo de Carvalho Jacobina de Andrade and Bahareh Nojabaei
Nanomaterials 2021, 11(9), 2431; https://doi.org/10.3390/nano11092431 - 18 Sep 2021
Cited by 4 | Viewed by 2362
Abstract
In this study, molecular dynamics (MD) simulation is used to investigate the phase behavior and composition distribution of an ethane/heptane binary mixture in heterogeneous oil-wet graphite nanopores with pore size distribution. The pore network system consists of two different setups of connected bulk [...] Read more.
In this study, molecular dynamics (MD) simulation is used to investigate the phase behavior and composition distribution of an ethane/heptane binary mixture in heterogeneous oil-wet graphite nanopores with pore size distribution. The pore network system consists of two different setups of connected bulk and a 5-nm pore in the middle; and the bulk connected to 5-nm and 2-nm pores. Our results show that nanopore confinement influences the phase equilibrium of the multicomponent hydrocarbon mixtures and this effect is stronger for smaller pores. We recognized multiple adsorbed layers of hydrocarbon molecules near the pore surface. However, for smaller pores, adsorption is dominant so that, for the 2-nm pore, most of the hydrocarbon molecules are in the adsorbed phase. The MD simulation results revealed that the overall composition of the hydrocarbon mixture is a function of pore size. This has major implications for macro-scale unconventional reservoir simulation, as it suggests that heterogenous shale nanopores would host fluids with different compositions depending on the pore size. The results of this paper suggest that modifications should be made to the calculation of overall composition of reservoir fluids in shale nanopores, as using only one overall composition for the entire heterogenous reservoir can result in significant error in recovery estimations. Full article
(This article belongs to the Special Issue Confinement Effect on the Stability of Different Molecular Species inside Nanostructures)
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18 pages, 396 KiB  
Article
Positronium Confined in Nanocavities: The Role of Electron Exchange Correlations
by Fabrizio Castelli, Giovanni Consolati and Giacomo Tanzi Marlotti
Nanomaterials 2021, 11(9), 2350; https://doi.org/10.3390/nano11092350 - 10 Sep 2021
Cited by 9 | Viewed by 1689
Abstract
Positronium atoms (Ps) are commonly employed as a probe to characterize nanometric or subnanometric voids or vacancies in nonmetallic materials, where Ps can end up confined. The annihilation lifetime of a trapped Ps is strongly modified by pickoff and depends on the cavity [...] Read more.
Positronium atoms (Ps) are commonly employed as a probe to characterize nanometric or subnanometric voids or vacancies in nonmetallic materials, where Ps can end up confined. The annihilation lifetime of a trapped Ps is strongly modified by pickoff and depends on the cavity size and on the electron density in the confining cavity surface. Here, we develop a theory of the Ps annihilation in nanocavities based on the fundamental role of the exchange correlations between the Ps-electron and the outer electrons, which are not usually considered but must be considered to correctly theorize the pickoff annihilation processes. We obtain an important relation connecting the two relevant annihilation rates (for the p-Ps and the o-Ps) with the electron density, which has the property of being totally independent of the geometrical characteristics of the nanoporous medium. This general relation can be used to gather information on the electron density and on the average cavity radius of the confining medium, starting from the experimental data on PALS annihilation spectra. Moreover, by analyzing our results, we also highlight that a reliable interpretation of the PALS spectra can only be obtained if the rule of 1/3 between the intensities of p-Ps and o-Ps lifetimes can be fulfilled. Full article
(This article belongs to the Special Issue Confinement Effect on the Stability of Different Molecular Species inside Nanostructures)
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17 pages, 9084 KiB  
Article
From Behavior of Water on Hydrophobic Graphene Surfaces to Ultra-Confinement of Water in Carbon Nanotubes
by Alia Mejri, Guillaume Herlem and Fabien Picaud
Nanomaterials 2021, 11(2), 306; https://doi.org/10.3390/nano11020306 - 25 Jan 2021
Cited by 4 | Viewed by 2532
Abstract
In recent years and with the achievement of nanotechnologies, the development of experiments based on carbon nanotubes has allowed to increase the ionic permeability and/or selectivity in nanodevices. However, this new technology opens the way to many questionable observations, to which theoretical work [...] Read more.
In recent years and with the achievement of nanotechnologies, the development of experiments based on carbon nanotubes has allowed to increase the ionic permeability and/or selectivity in nanodevices. However, this new technology opens the way to many questionable observations, to which theoretical work can answer using several approximations. One of them concerns the appearance of a negative charge on the carbon surface, when the latter is apparently neutral. Using first-principles density functional theory combined with molecular dynamics, we develop here several simulations on different systems in order to understand the reactivity of the carbon surface in low or ultra-high confinement. According to our calculations, there is high affinity of the carbon atom to the hydrogen ion in every situation, and to a lesser extent for the hydroxyl ion. The latter can only occur when the first hydrogen attack has been achieved. As a consequence, the functionalization of the carbon surface in the presence of an aqueous medium is activated by its protonation, then allowing the reactivity of the anion. Full article
(This article belongs to the Special Issue Confinement Effect on the Stability of Different Molecular Species inside Nanostructures)
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18 pages, 5591 KiB  
Article
Conformation of Polyethylene Glycol inside Confined Space: Simulation and Experimental Approaches
by Tianji Ma, Nicolas Arroyo, Jean Marc Janot, Fabien Picaud and Sebastien Balme
Nanomaterials 2021, 11(1), 244; https://doi.org/10.3390/nano11010244 - 19 Jan 2021
Cited by 9 | Viewed by 3003
Abstract
The modification of the inner nanopore wall by polymers is currently used to change the specific properties of the nanosystem. Among them, the polyethylene glycol (PEG) is the most used to prevent the fouling and ensure the wettability. However, its properties depend mainly [...] Read more.
The modification of the inner nanopore wall by polymers is currently used to change the specific properties of the nanosystem. Among them, the polyethylene glycol (PEG) is the most used to prevent the fouling and ensure the wettability. However, its properties depend mainly on the chain structure that is very difficult to estimate inside this confined space. Combining experimental and simulation approaches, we provide an insight to the consequence of the PEG presence inside the nanopore on the nanopore properties. We show, in particular, that the cation type in the electrolyte, together with the type of electrolyte (water or urea), is at the origin of the ion transport modification in the nanopore. Full article
(This article belongs to the Special Issue Confinement Effect on the Stability of Different Molecular Species inside Nanostructures)
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