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

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

Журнал

Russian Journal of Physical Chemistry B
ISSN: 1990-7923 , E-ISSN: 1990-7931

Вых. Данные

Год: 2021, Том: 15, Номер: 8, Страницы: 1291-1295 Страниц : 5 DOI: 10.1134/s199079312108011x

Авторы

Bogdan T.V. ¹ , Petrenko V.E. ² , Odintsova E.G. ² , Antipova M.L. ² , Bogdan K.V. ¹ , Bogdan V.I. ^3,1

Организации

1	Lomonosov Moscow State University, Moscow, Russia
2	Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia
3	Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russia

The method of classical molecular dynamics is used to model the structure of coniferyl alcohol (CA) aqueous solutions 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 is found that all the CA molecules assemble in one agglomerate under normal conditions in the system under consideration. Under supercritical conditions, single CA molecules predominate in the aqueous-organic solution structure.

Bogdan T.V. , Petrenko V.E. , Odintsova E.G. , Antipova M.L. , Bogdan K.V. , Bogdan V.I.
Agglomeration of Coniferyl Alcohol Molecules in Aqueous Solutions under Normal and Supercritical Conditions
Russian Journal of Physical Chemistry B. 2021. V.15. N8. P.1291-1295. DOI: 10.1134/s199079312108011x WOS Scopus OpenAlex

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