Preprint
A Reactive Molecular Dynamics Study of Thermal Pyrolysis Behavior and Mechanisms of Lignin During the Hydrothermal Process: The Function of the Water Molecules
Abstract
Reactive molecular dynamics simulations were conducted on the hydrothermal process of lignin in the temperature range of 1200-3000 K. The role of water and the evolution of molecular numbers, chemical bonds and products in the hydrothermal process were deeply analyzed. Lignin was significantly inhibited from further decomposition into smaller molecules due to the influence of water at 2100-2400K. Based on the role of water, the lignin …
Authors
Jiang C; Liang W; Li K; Barati M; Guo P; Danaei A; Liang Z; Bu Y; Zhang J
Publication date
January 1, 2022
DOI
10.2139/ssrn.4247944
Preprint server
SSRN Electronic Journal