How lignin sticks to cellulose-insights from atomic force microscopy enhanced by machine-learning analysis and molecular dynamics simulations

Author(s):Show less -

Nascimento, Diego M. ; Colombari, Felippe M. ; Focassio, Bruno ; Schleder, Gabriel R. ; Costa, Carlos A. R. ; Biffe, Cleyton A. ; Ling, Liu Y. ; Gouveia, Rubia F. ; Strauss, Mathias ; Rocha, George J. M. ; Leite, Edson ; Fazzio, Adalberto ; Capaz, Rodrigo B. ; Driemeier, Carlos ; Bernardes, Juliana S.

• Document type: Journal article
• Source: NANOSCALE; v. 14, n. 47, p. 11-pg., 2022-11-02.

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 I beta 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. (AU)

• FAPESP's process: 14/50884-5 - INCT 2014: National Institute of Science and Technology of Bioethanol
• Grantee: Marcos Silveira Buckeridge
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 19/04527-0 - Interface between crystalline topological insulators and 2D-trivial materials: defect proximity study
• Grantee: Bruno Focassio
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
• FAPESP's process: 20/07794-6 - Advanced nanocellulose materials prepared through interfacial electrostatic complexation
• Grantee: Juliana da Silva Bernardes
• Support Opportunities: Program for Research on Bioenergy (BIOEN) - Regular Program Grants
• FAPESP's process: 17/02317-2 - Interfaces in materials: electronic, magnetic, structural and transport properties
• Grantee: Adalberto Fazzio
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 16/04514-7 - Cellulose nanoparticles as rheology modifiers for complex fluids
• Grantee: Juliana da Silva Bernardes
• Support Opportunities: Program for Research on Bioenergy (BIOEN) - Regular Program Grants