Calculation of solubility of ОВТНО-, МЕТА- AND РАRА- hydroxybenzoic acids in pure and methanol-modified supercritical carbon dioxide based on molecular dynamics

2022, №4

сс. 54-70

V.E. Petrenko, M.L. Antipova, E.G. Odintsova

Key words: solubility, Chrastil’s equation, supercritical carbon dioxide, co-solvent, hydroxybenzoic acids, molecular dynamics

The paper studies the possibility of using reparametrized Chrastil’s equations to calculate the solubility of polar organic compounds in pure and cosolvent-modified supercritical carbon dioxide based on molecular dynamics simulation. Molecular dynamics simulation of solutions ortho-, meta- and para-hydroxybenzoic acids in pure and methanolmodified (0.035 mole fraction of methanol) supercritical carbon dioxide at temperatures 318, 328, 338 and 348 K and densities 600, 700 and 800 kg/m³ has been carried out. The solubility of the acids in the supercritical fluids was calculated based on the simulation data by Chrastil’s equation. It is shown that the solubility evaluated using this calculation procedure is quite close to the experimental solubility values known from the literature.

doi: 10.34984/SCFTP.2022.17.4.005

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ГОСТ
7.0.100-2018

Петренко, В.Е. Calculation of solubility of ОВТНО-, МЕТА- AND РАRА- hydroxybenzoic acids in pure and methanol-modified supercritical carbon dioxide based on molecular dynamics / В.Е. Петренко, М.Л. Антипова, Е.Г. Одинцова. – Текст : непосредственный // Сверхкритические Флюиды: Теория и Практика.. – 2022. – Т. 17. – № 4. – С. 54-70.

TRANSLIT

Petrenko, V.E. Raschet rastvorimosti ORTO-, META- I PARA- gidroksibenzojnyh kislot v chistom i modificirovannom metanolom sverhkriticheskom diokside ugleroda na osnove dannyh molekulyarnoj dinamiki / V.E. Petrenko, M.L. Antipova, E.G. Odintsova. – Sverhkriticheskie Flyuidy: Teoriya i Praktika.. – 2022. – Т. 17. – № 4. – S. 54-70.

V.E. Petrenko, M.L. Antipova, E.G. Odintsova Calculation of solubility of ОВТНО -, МЕТА- AND РАRА- hydroxybenzoic acids in pure and methanol-modified supercritical carbon dioxide based on molecular dynamics. Sverhkriticheskie Flyuidy: Teoriya i Praktika, 4, 54-70 (2022). https://doi.org/

Calculation of solubility of ОВТНО-, МЕТА- AND РАRА- hydroxybenzoic acids in pure and methanol-modified supercritical carbon dioxide based on molecular dynamics

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