Title :

Carbamazepine solubility in supercritical CO2: A comprehensive study

Author(s) :

Kalikin, N. N. [Auteur]
Kurskaya, M. V. [Auteur]
Ivlev, D. V. [Auteur]
Krestyaninov, M. A. [Auteur]
Oparin, R. D. [Auteur]
Kolesnikov, A. L. [Auteur]
Budkov, Y. A. [Auteur]
Idrissi, Nacer [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Kiselev, M. G. [Auteur]

Journal title :

Journal of Molecular Liquids

Abbreviated title :

J. Mol. Liq.

Volume number :

311

Publication date :

2020-07-19

ISSN :

0167-7322

English keyword(s) :

Carbamazepine
Solubility
Quantum chemical calculations
Infrared spectroscopy
Molecular dynamics simulation
Classical density functional theory

HAL domain(s) :

Chimie/Chimie théorique et/ou physique

English abstract : [en]

In this paper we present our study of carbamazepine solubility in supercritical carbon dioxide. We have calculated the solubility values along two isochores corresponding to the CO2 densities ρ=1.1ρcr(CO2) and ρ=1.3ρcr(CO2), ...
Show more >In this paper we present our study of carbamazepine solubility in supercritical carbon dioxide. We have calculated the solubility values along two isochores corresponding to the CO2 densities ρ=1.1ρcr(CO2) and ρ=1.3ρcr(CO2), where ρcr(CO2) is the critical density of CO2, in the temperature range from 313 to 383 K, as well as along three isotherms at T=318, 328 and 348 K by an approach based on the classical density functional theory. The solubility values were also obtained using in situ IR spectroscopy and molecular dynamics simulations along the mentioned isochores and isotherms, respectively. Because the density functional theory only takes into account the Lennard-Jones interactions, it can be expected to underestimate the solubility values when compared to the experimental ones. However, we have shown that the data calculated within the classical density functional theory qualitatively reproduce the solubility trends obtained by IR spectroscopy and molecular dynamics simulation. Moreover, the obtained position of the upper crossover pressure is in good agreement with the experimental literature results.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 :

2024-02-28T23:20:59Z
2024-03-12T15:45:15Z