Experimental and simulation study of lignin depolymerization in water–ethanol sub- and supercritical medium

Bogdan, T.V.; Koklin, A.E.; Mashchenko, N.V.; Bobrova, N.A.; Korotaeva, A.M.; Mishanin, I.I.; Fedoseev, T.V.; Bogorodskiy, S.E.; Antipova, M.L.; Petrenko, V.E.; Odintsova, E.G.; Bogdan, V.I.

Авторы: Bogdan Tatiana V., Koklin Aleksey E., Mashchenko Nikolay V., Bobrova Nataliia A., Korotaeva A.M., Mishanin Igor I., Fedoseev Timofey V., Bogorodskiy Sergey E., Antipova Marina L., Petrenko Valentina E., Odintsova Ekaterina G., Bogdan Viktor I.
Журнал: Journal of Molecular Liquids
Том: 415
Номер: A
Год издания: 2024
Издательство: Elsevier BV
Местоположение издательства: Netherlands
Первая страница: 1
Последняя страница: 14
Номер статьи: 126284
DOI: 10.1016/j.molliq.2024.126284
Аннотация: Hydrolysed lignin has been depolymerized in sub- and supercritical water–ethanol medium (340–700 K) with various ethanol concentration (7, 51, 95 wt%). The structure of solutions obtained has been investigated by dynamic light scattering, IR-spectroscopy, SEC, HPLS and 2D-NMR. The concentration of depolymerized lignin is 1.4–6.2 g/L depending on the temperature and ethanol concentration. Solutions of depolymerized lignin are structurally heterogeneous, they contain particles of different sizes: small (up to 4 nm), medium (7–14 nm) and large (100–130 nm). It has been found that, for a moderate ethanol concentration (51 wt%), the transition to the supercritical region occurs at 570 K. The maximum number of particles of 1–4 nm are formed up to the critical point. Under the supercritical conditions, the depolymerization is more pronounced leading to the formation of both particles smaller than 1 nm and large particles. Increasing the ethanol concentration favors the increase in the dissolved lignin concentration, but large particles are preferably formed. Molecular dynamics simulation has been performed to clarify the structure of small particles. The model for simulation includes lignin monomers (coniferyl alcohol molecules and radicals) in the water–ethanol medium at 570 K. The lignol–water–alcohol near-critical mixture is heterogeneous, as it contains aqueous, alcoholic and mixed water–alcoholic clusters, both with and without lignol involvement, as well as lignol agglomerates. The inclusion of radical species in the model improves the description of lignol aggregation.
Добавил в систему: Богдан Виктор Игнатьевич

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Experimental and simulation study of lignin depolymerization in water–ethanol sub- and supercritical mediumстатья

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