Structure of aqueous solutions of lignin treated by sub- and supercritical water: Experiment and simulation

Structure of aqueous solutions of lignin treated by sub- and supercritical water: Experiment and simulation Full article

Journal

Journal of Molecular Liquids
ISSN: 0167-7322 , E-ISSN: 1873-3166

Output data

Year: 2023, Volume: 383, Article number : 122030, Pages count : DOI: 10.1016/j.molliq.2023.122030

Authors

Bogdan Tatiana V. ^1,2 , Bobrova Natalia A. ^1,2 , Koklin Aleksey E. ² , Mishanin Igor I. ² , Odintsova Ekaterina G. ³ , Antipova Marina L. ³ , Petrenko Valentina E. ³ , Bogdan Viktor I. ²

Affiliations

1	M.V. Lomonosov Moscow State University, Department of Chemistry, 3 Leninskie Gory, 119991 Moscow, Russian Federation
2	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Prospekt, 119991, Moscow, Russian Federation
3	G.A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, 1 Akademicheskaya str, 153045 Ivanovo, Russian Federation

Hydrolysis lignin was treated with sub- and supercritical water (523–723 K and 10 MPa). As a result, depolymerization of lignin to mono- and oligolignols occurs. SEC data show water-soluble particles up to 4 nm after treatment of lignin by subcritical water (523 K and 10 MPa). After further treatment with supercritical water (723 K and 10 MPa), the concentration of water-soluble particles decreases by 2–3 times; and their size increased up to 10 nm. Molecular dynamics simulation of a model lignin particle in aqueous medium under standard (298 K, ρ = 0.997 g/cm3) and supercritical (673 K, ρ = 0.133 g/cm3) conditions was performed. Based on modeling, lignol monomers surrounded by solvate shells and water-soluble particles of lignin oligomers with a gel-like structure were identified as the structural units of the solutions. Under supercritical conditions, it causes the different ways of transformation of the system: further destruction of individual lignol molecules or condensation of lignols with the formation of insoluble precipitate.

Bogdan T.V. , Bobrova N.A. , Koklin A.E. , Mishanin I.I. , Odintsova E.G. , Antipova M.L. , Petrenko V.E. , Bogdan V.I.
Structure of aqueous solutions of lignin treated by sub- and supercritical water: Experiment and simulation
Journal of Molecular Liquids. 2023. V.383. 122030 . DOI: 10.1016/j.molliq.2023.122030 WOS Scopus OpenAlex

Web of science:	WOS:001001531400001
Scopus:	2-s2.0-85159562800
OpenAlex:	W4372311859

DB	Citing
OpenAlex	5
Scopus	5
Web of science	4