Agglomeration of Coniferyl Alcohol Molecules in Aqueous Solutions under Normal and Supercritical Conditions

2021, №2

сс. 44-50

T.V. Bogdan, V.E. Petrenko, E.G. Odintsova, M.L. Antipova, K.V. Bogdan, V.I. Bogdan

Key words: coniferyl alcohol, aqueous solutions, normal and supercritical conditions, molecular dynamics modeling, agglomeration

The method of classical molecular dynamics was used to model the structure of aqueous
solutions of coniferyl alcohol (CA) in the NVT-ensemble at a solute concentration of
2 wt. %, at densities corresponding to normal (T = 298 K, P = 0.1 MPa) and supercritical
(T = 673 K, P = 23 MPa) conditions of the solvent. It was found that under normal
conditions in the system under consideration, all CA molecules are united into one
agglomerate. Under supercritical conditions, single CA molecules predominate in the
structure of an aqueous-organic solution.

Translated article

doi:10.1134/S199079312108011X

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ГОСТ
7.0.100-2018

Богдан, Т.В. Agglomeration of Coniferyl Alcohol Molecules in Aqueous Solutions under Normal and Supercritical Conditions / Т.В. Богдан, В.Е. Петренко, Е.Г. Одинцова [и др.]. – Текст : непосредственный // Сверхкритические Флюиды: Теория и Практика.. – 2021. – Т. 16. – № 2. – С. 44-50. - DOI: 10.34984/SCFTP.2021.16.2.005

TRANSLIT

Bogdan, T.V. Aglomeraciya molekul koniferilovogo spirta v vodnyh rastvorah pri normal'nyh i sverhkriticheskih usloviyah / T.V. Bogdan, V.E. Petrenko, E.G. Odincova [i dr.]. – Sverhkriticheskie Flyuidy: Teoriya i Praktika.. – 2021. – Т. 16. – № 2. – S. 44-50. - DOI: 10.34984/SCFTP.2021.16.2.005

T.V. Bogdan, V.E. Petrenko, E.G. Odintsova, M.L. Antipova, K.V. Bogdan, V.I. Bogdan Agglomeration of Coniferyl Alcohol Molecules in Aqueous Solutions under Normal and Supercritical Conditions. Sverhkriticheskie Flyuidy: Teoriya i Praktika, 2, 44-50 (2021). https://doi.org/10.34984/SCFTP.2021.16.2.005

Agglomeration of Coniferyl Alcohol Molecules in Aqueous Solutions under Normal and Supercritical Conditions

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