Sodium chloride (NaCl) represents the principal component of atmospheric particulates of marine origin. To gain a molecular-level understanding of the adsorption process of water vapor on the NaCl surface, Monte Carlo simulations performed in the Grand Canonical ensemble were carried out, considering the water adsorption at different water pressures on a NaCl(001) surface. The calculated adsorption isotherm shows four different regions, whose coverages correspond to those of the low-, transition-, high-, and pre-solution-coverage regions experimentally observed. Detailed analysis reveals how the structure of the adsorbed water molecules (islands, layer, and multi-layer) changes depending on water pressure, and how their orientation with respect to the surface varies with the distance from the surface. This detailed information further supports the picture coming from previous experimental IR absorption spectroscopy studies.

Rizza, F., Rovaletti, A., Carbone, G., Miyake, T., Greco, C., Cosentino, U. (2023). Theoretical Investigation of Inorganic Particulate Matter: The Case of Water Adsorption on a NaCl Particle Model Studied Using Grand Canonical Monte Carlo Simulations. INORGANICS, 11(11) [10.3390/inorganics11110421].

Theoretical Investigation of Inorganic Particulate Matter: The Case of Water Adsorption on a NaCl Particle Model Studied Using Grand Canonical Monte Carlo Simulations

Rizza, Fabio
Co-primo
;
Rovaletti, Anna
Co-primo
;
Miyake, Toshiko;Greco, Claudio
;
Cosentino, Ugo
2023

Abstract

Sodium chloride (NaCl) represents the principal component of atmospheric particulates of marine origin. To gain a molecular-level understanding of the adsorption process of water vapor on the NaCl surface, Monte Carlo simulations performed in the Grand Canonical ensemble were carried out, considering the water adsorption at different water pressures on a NaCl(001) surface. The calculated adsorption isotherm shows four different regions, whose coverages correspond to those of the low-, transition-, high-, and pre-solution-coverage regions experimentally observed. Detailed analysis reveals how the structure of the adsorbed water molecules (islands, layer, and multi-layer) changes depending on water pressure, and how their orientation with respect to the surface varies with the distance from the surface. This detailed information further supports the picture coming from previous experimental IR absorption spectroscopy studies.
Articolo in rivista - Articolo scientifico
atmospheric particulates; grand canonical ensemble; Monte Carlo simulations; sodium chloride; water adsorption isotherm;
English
25-ott-2023
2023
11
11
421
open
Rizza, F., Rovaletti, A., Carbone, G., Miyake, T., Greco, C., Cosentino, U. (2023). Theoretical Investigation of Inorganic Particulate Matter: The Case of Water Adsorption on a NaCl Particle Model Studied Using Grand Canonical Monte Carlo Simulations. INORGANICS, 11(11) [10.3390/inorganics11110421].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/445538
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