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August 13, 2026
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Carbamazepine solubility in supercritical CO2: a comprehensive study

Journal of Molecular Liquids. 2020. Vol. 311. Article 113104.
Kalikin N., Kurskaya M. V., Ivlev D. V., Krestyaninov M. A., Oparin R. D., Kolesnikov A. L., Budkov Y., Idrissi A., Kiselev M. G.

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

Research target: Physics Chemistry Mathematics
Priority areas: mathematics engineering science
Language: English
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Keywords: Molecular Dynamics SimulationsClassical density functional theoryсверхкритические флюидыSolubilitySupercritical fluidsРастворимостьТеория классического функционала плотностиклассическая молекулярная динамикаIR spectroscopyИК спектроскопияdrug compoundsлекарственные соединения
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