How lignin sticks to cellulose-insights from atomic force microscopy enhanced by machine-learning analysis and molecular dynamics simulations.
Nanoscale
; 14(47): 17561-17570, 2022 Dec 08.
Article
in En
| MEDLINE
| ID: mdl-36346287
ABSTRACT
Elucidating cellulose-lignin interactions at the molecular and nanometric scales is an important research topic with impacts on several pathways of biomass valorization. Here, the interaction forces between a cellulosic substrate and lignin are investigated. Atomic force microscopy with lignin-coated tips is employed to probe the site-specific adhesion to a cellulose film in liquid water. Over seven thousand force-curves are analyzed by a machine-learning approach to cluster the experimental data into types of cellulose-tip interactions. The molecular mechanisms for distinct types of cellulose-lignin interactions are revealed by molecular dynamics simulations of lignin globules interacting with different cellulose Iß crystal facets. This unique combination of experimental force-curves, data-driven analysis, and molecular simulations opens a new approach of investigation and updates the understanding of cellulose-lignin interactions at the nanoscale.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Cellulose
/
Lignin
Language:
En
Journal:
Nanoscale
Year:
2022
Document type:
Article
Affiliation country:
Brazil