Computer Simulation of the Surface of Aqueous Ionic and Surfactant Solutions.

Lbadaoui-Darvas, Maria; Idrissi, Nacer; Jedlovszky, Pal

Document type :

Article dans une revue scientifique: Article original

DOI :

10.1021/acs.jpcb.1c08553

PMID :

34904437

Permalink :

http://hdl.handle.net/20.500.12210/109520

Title :

Computer Simulation of the Surface of Aqueous Ionic and Surfactant Solutions.

Author(s) :

Lbadaoui-Darvas, Maria [Auteur]
Idrissi, Nacer [Auteur]

Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Jedlovszky, Pal [Auteur]

Journal title :

Journal of Physical Chemistry B

Abbreviated title :

J Phys Chem B

Publication date :

2021-12-16

ISSN :

1520-5207

HAL domain(s) :

Chimie/Chimie théorique et/ou physique

English abstract : [en]

The surface of aqueous solutions of simple salts was not the main focus of scientific attention for a long while. Considerable interest in studying such systems has only emerged in the past two decades, following the ...
Show more >The surface of aqueous solutions of simple salts was not the main focus of scientific attention for a long while. Considerable interest in studying such systems has only emerged in the past two decades, following the pioneering finding that large halide ions, such as I–, exhibit considerable surface affinity. Since then, a number of issues have been clarified; however, there are still several unresolved points (e.g., the effect of various salts on lateral water diffusion at the surface) in this respect. Computer simulation studies of the field have largely benefited from the appearance of intrinsic surface analysis methods, by which the particles staying right at the boundary of the two phases can be unambiguously identified. Considering complex ions instead of simple ones opens a number of interesting questions, both from the theoretical point of view and from that of the applications. Besides reviewing the state-of-the-art of intrinsic surface analysis methods as well as the most important advances and open questions concerning the surface of simple ionic solutions, we focus on two such systems in this Perspective, namely, the surface of aqueous mixtures of room temperature ionic liquids and that of ionic surfactants. In the case of the former systems, for which computer simulation studies have still scarcely been reported, we summarize the theoretical advances that could trigger such investigations, which might well be of importance also from the point of view of industrial applications. Computer simulation methods are, on the other hand, widely used in studies of the surface of surfactant solutions. Here we review the most important theoretical advances and issues to be addressed and discuss two areas of applications, namely, the inclusion of information gathered from such simulations in large scale atmospheric models and the better understanding of the airborne transmission of viruses, such as SARS-CoV-2.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS

Collections :

Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516

Submission date :

2024-02-28T22:35:17Z
2024-03-18T13:05:45Z

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Version	Link	Modification date
2	20.500.12210/109520*	2024-03-18T13:03:46Z
1	20.500.12210/109520.1	2024-02-28T22:35:17Z

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