A reactive molecular dynamics study of thermal pyrolysis behavior and mechanisms of lignin during the hydrothermal process: The function of the water molecules

Autor:	Chunhe Jiang, Wang Liang, Kejiang Li, Mansoor Barati, Alberto Conejo, Peimin Guo, Abdolkarim Danaei, Zeng Liang, Yushan Bu, Jianliang Zhang
Rok vydání:	2022
Předmět:	Environmental Engineering Renewable Energy Sustainability and the Environment Water Bioengineering General Medicine Gases Molecular Dynamics Simulation Waste Management and Disposal Lignin Pyrolysis
Zdroj:	Bioresource technology. 368
ISSN:	1873-2976
Popis:	The lignin hydrothermal processing is an important option but a full understanding of the role played by the water molecules in the depolymerization of lignin is still lacking. In order to clarify the role of the water molecules in the depolymerization of lignin, the evolution of chemical bonds, microstructural changes, and possible mechanisms of product generation were compared during the pyrolysis process under vacuum and water conditions using Reactive Molecular Dynamics Simulation. Compared with vacuum conditions, the role of water changes with temperature, identifying three stages: promotion (1200-1800 K)-inhibition (2100-2400 K)-promotion (2700-3000 K). Also compared with vacuum conditions, hydrothermal processing can promote the cleavage of the ether bonds while inhibiting the destruction of carbocycles. Water molecules promote the depolymerization of lignin into more C
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b65d06a0adeeeee2f5555cd86ea8764 https://pubmed.ncbi.nlm.nih.gov/36403908 Zobrazit plný text záznamu Full Text from ScienceDirect