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

Autor:	Nascimento DM; Brazilian Nanotechnology National Laboratory (LNNano), Brazilian Center for Research in Energy and Materials (CNPEM), CEP 13083-970 Campinas, São Paulo, Brazil. juliana.bernardes@lnnano.cnpem.br., Colombari FM; Brazilian Biorenewables National Laboratory (LNBR), Brazilian Center for Research in Energy and Materials (CNPEM), CEP 13083-970 Campinas, São Paulo, Brazil. carlos.driemeier@lnbr.cnpem.br., Focassio B; Brazilian Nanotechnology National Laboratory (LNNano), Brazilian Center for Research in Energy and Materials (CNPEM), CEP 13083-970 Campinas, São Paulo, Brazil. juliana.bernardes@lnnano.cnpem.br.; Center for Natural and Human Sciences, Federal University of ABC (UFABC), CEP 09606-070 Santo André, São Paulo, Brazil., Schleder GR; Brazilian Nanotechnology National Laboratory (LNNano), Brazilian Center for Research in Energy and Materials (CNPEM), CEP 13083-970 Campinas, São Paulo, Brazil. juliana.bernardes@lnnano.cnpem.br.; Center for Natural and Human Sciences, Federal University of ABC (UFABC), CEP 09606-070 Santo André, São Paulo, Brazil., Costa CAR; Brazilian Nanotechnology National Laboratory (LNNano), Brazilian Center for Research in Energy and Materials (CNPEM), CEP 13083-970 Campinas, São Paulo, Brazil. juliana.bernardes@lnnano.cnpem.br., Biffe CA; Brazilian Nanotechnology National Laboratory (LNNano), Brazilian Center for Research in Energy and Materials (CNPEM), CEP 13083-970 Campinas, São Paulo, Brazil. juliana.bernardes@lnnano.cnpem.br., Ling LY; Brazilian Biorenewables National Laboratory (LNBR), Brazilian Center for Research in Energy and Materials (CNPEM), CEP 13083-970 Campinas, São Paulo, Brazil. carlos.driemeier@lnbr.cnpem.br., Gouveia RF; Brazilian Nanotechnology National Laboratory (LNNano), Brazilian Center for Research in Energy and Materials (CNPEM), CEP 13083-970 Campinas, São Paulo, Brazil. juliana.bernardes@lnnano.cnpem.br.; Center for Natural and Human Sciences, Federal University of ABC (UFABC), CEP 09606-070 Santo André, São Paulo, Brazil., Strauss M; Brazilian Nanotechnology National Laboratory (LNNano), Brazilian Center for Research in Energy and Materials (CNPEM), CEP 13083-970 Campinas, São Paulo, Brazil. juliana.bernardes@lnnano.cnpem.br., Rocha GJM; Brazilian Biorenewables National Laboratory (LNBR), Brazilian Center for Research in Energy and Materials (CNPEM), CEP 13083-970 Campinas, São Paulo, Brazil. carlos.driemeier@lnbr.cnpem.br., Leite E; Brazilian Nanotechnology National Laboratory (LNNano), Brazilian Center for Research in Energy and Materials (CNPEM), CEP 13083-970 Campinas, São Paulo, Brazil. juliana.bernardes@lnnano.cnpem.br.; Department of Chemistry, Federal University of São Carlos (UFSCAR), CEP 13565905 São Carlos, São Paulo, Brazil., Fazzio A; Brazilian Nanotechnology National Laboratory (LNNano), Brazilian Center for Research in Energy and Materials (CNPEM), CEP 13083-970 Campinas, São Paulo, Brazil. juliana.bernardes@lnnano.cnpem.br.; Center for Natural and Human Sciences, Federal University of ABC (UFABC), CEP 09606-070 Santo André, São Paulo, Brazil., Capaz RB; Brazilian Nanotechnology National Laboratory (LNNano), Brazilian Center for Research in Energy and Materials (CNPEM), CEP 13083-970 Campinas, São Paulo, Brazil. juliana.bernardes@lnnano.cnpem.br.; Instituto de Física, Universidade Federal do Rio de Janeiro (UFRJ), CEP 21941-972 Rio de Janeiro, Rio de Janeiro, Brazil., Driemeier C; Brazilian Biorenewables National Laboratory (LNBR), Brazilian Center for Research in Energy and Materials (CNPEM), CEP 13083-970 Campinas, São Paulo, Brazil. carlos.driemeier@lnbr.cnpem.br., Bernardes JS; Brazilian Nanotechnology National Laboratory (LNNano), Brazilian Center for Research in Energy and Materials (CNPEM), CEP 13083-970 Campinas, São Paulo, Brazil. juliana.bernardes@lnnano.cnpem.br.; Center for Natural and Human Sciences, Federal University of ABC (UFABC), CEP 09606-070 Santo André, São Paulo, Brazil.
Jazyk:	angličtina
Zdroj:	Nanoscale [Nanoscale] 2022 Dec 08; Vol. 14 (47), pp. 17561-17570. Date of Electronic Publication: 2022 Dec 08.
DOI:	10.1039/d2nr05541d
Abstrakt:	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 Iβ 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.
Databáze:	MEDLINE
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