Fractionation of lignin using organic solvents: A combined experimental and theoretical study

Refining of industrial lignin to produce homogeneous fractions is essential for high-value applications. However, the understanding of key interactions between a variety of solvents with lignin polymer is still uncertain. In this work, single-step fractionation of industrial hardwood kraft lignin (H...

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Autores: Ponnuchamy, Veerapandian, Gordobil Goñi, Oihana, Herrera Díaz, René, Sandak, Anna, Sandak, Jakub
Tipo de recurso: artículo
Fecha de publicación:2021
País:España
Institución:Universidad del País Vasco
Repositorio:Addi. Archivo Digital para la Docencia y la Investigación
OAI Identifier:oai:addi.ehu.eus:10810/50586
Acceso en línea:http://hdl.handle.net/10810/50586
Access Level:acceso abierto
Palabra clave:hardwood kraft lignin
fractionation
chemometrics
density functional theory
hydrogen bonds
noncovalent interactions
phenethyl phenyl ether
kraft lignin
technical lignins
pyrolysis behaviors
choline chloride
alkali lignin
dissolution
extraction
softwood
alpha
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oai_identifier_str oai:addi.ehu.eus:10810/50586
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spelling Fractionation of lignin using organic solvents: A combined experimental and theoretical studyPonnuchamy, VeerapandianGordobil Goñi, OihanaHerrera Díaz, RenéSandak, AnnaSandak, Jakubhardwood kraft ligninfractionationchemometricsdensity functional theoryhydrogen bondsnoncovalent interactionsphenethyl phenyl etherkraft lignintechnical ligninspyrolysis behaviorscholine chloridealkali lignindissolutionextractionsoftwoodalphaRefining of industrial lignin to produce homogeneous fractions is essential for high-value applications. However, the understanding of key interactions between a variety of solvents with lignin polymer is still uncertain. In this work, single-step fractionation of industrial hardwood kraft lignin (HKL) using organic solvents of different polarities - ethanol, acetone, diethyl ether and hexane - was investigated by combining an experimental and theoretical approach. Experimental results revealed that higher polarity solvents (ethanol and acetone) exhibited higher solubility yield compared to moderate and low polarity solvents. The chemical differences between lignin fractions were proven by pyrolysis gas chromatography mass spectrometry and near infrared spectroscopy. Density functional theory (DFT) results indicated that ethanol presented higher interaction energy followed by acetone, diethyl ether and hexane, which was consistent with experimental findings. Hydrogen bond and non-covalent interaction results from DFT demonstrated that the predominant interaction was found for high polarity of ethanol over other solvents and gamma-OH in the lignin model is the key site.The authors gratefully acknowledge the European Commission for funding the InnoRenew project [Grant Agreement #739574] under the Horizon2020 Widespread-Teaming program, the Republic of Slovenia (investment funding from the Republic of Slovenia and the European Union European Regional Development Funds) and infrastructural ARRS program IO-0035. Additionally, O.G. is grateful for the financial support received from the University of the Basque Country (post-doctoral grant DOCREC18/29) and R.H. acknowledges to the Department of Education of the Basque Government (post-doctoral grant INGVTCL4-D00112-7).ElsevierEuropean Commission202120212021info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10810/50586reponame:Addi. Archivo Digital para la Docencia y la Investigacióninstname:Universidad del País VascoInglésinfo:eu-repo/grantAgreement/EC/H2020/739574https://www.sciencedirect.com/science/article/pii/S0141813020350662?via%3Dihubinfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/3.0/es/2020 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).Atribución 3.0 Españaoai:addi.ehu.eus:10810/505862026-06-18T09:23:17Z
dc.title.none.fl_str_mv Fractionation of lignin using organic solvents: A combined experimental and theoretical study
title Fractionation of lignin using organic solvents: A combined experimental and theoretical study
spellingShingle Fractionation of lignin using organic solvents: A combined experimental and theoretical study
Ponnuchamy, Veerapandian
hardwood kraft lignin
fractionation
chemometrics
density functional theory
hydrogen bonds
noncovalent interactions
phenethyl phenyl ether
kraft lignin
technical lignins
pyrolysis behaviors
choline chloride
alkali lignin
dissolution
extraction
softwood
alpha
title_short Fractionation of lignin using organic solvents: A combined experimental and theoretical study
title_full Fractionation of lignin using organic solvents: A combined experimental and theoretical study
title_fullStr Fractionation of lignin using organic solvents: A combined experimental and theoretical study
title_full_unstemmed Fractionation of lignin using organic solvents: A combined experimental and theoretical study
title_sort Fractionation of lignin using organic solvents: A combined experimental and theoretical study
dc.creator.none.fl_str_mv Ponnuchamy, Veerapandian
Gordobil Goñi, Oihana
Herrera Díaz, René
Sandak, Anna
Sandak, Jakub
author Ponnuchamy, Veerapandian
author_facet Ponnuchamy, Veerapandian
Gordobil Goñi, Oihana
Herrera Díaz, René
Sandak, Anna
Sandak, Jakub
author_role author
author2 Gordobil Goñi, Oihana
Herrera Díaz, René
Sandak, Anna
Sandak, Jakub
author2_role author
author
author
author
dc.contributor.none.fl_str_mv European Commission
dc.subject.none.fl_str_mv hardwood kraft lignin
fractionation
chemometrics
density functional theory
hydrogen bonds
noncovalent interactions
phenethyl phenyl ether
kraft lignin
technical lignins
pyrolysis behaviors
choline chloride
alkali lignin
dissolution
extraction
softwood
alpha
topic hardwood kraft lignin
fractionation
chemometrics
density functional theory
hydrogen bonds
noncovalent interactions
phenethyl phenyl ether
kraft lignin
technical lignins
pyrolysis behaviors
choline chloride
alkali lignin
dissolution
extraction
softwood
alpha
description Refining of industrial lignin to produce homogeneous fractions is essential for high-value applications. However, the understanding of key interactions between a variety of solvents with lignin polymer is still uncertain. In this work, single-step fractionation of industrial hardwood kraft lignin (HKL) using organic solvents of different polarities - ethanol, acetone, diethyl ether and hexane - was investigated by combining an experimental and theoretical approach. Experimental results revealed that higher polarity solvents (ethanol and acetone) exhibited higher solubility yield compared to moderate and low polarity solvents. The chemical differences between lignin fractions were proven by pyrolysis gas chromatography mass spectrometry and near infrared spectroscopy. Density functional theory (DFT) results indicated that ethanol presented higher interaction energy followed by acetone, diethyl ether and hexane, which was consistent with experimental findings. Hydrogen bond and non-covalent interaction results from DFT demonstrated that the predominant interaction was found for high polarity of ethanol over other solvents and gamma-OH in the lignin model is the key site.
publishDate 2021
dc.date.none.fl_str_mv 2021
2021
2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10810/50586
url http://hdl.handle.net/10810/50586
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/grantAgreement/EC/H2020/739574
https://www.sciencedirect.com/science/article/pii/S0141813020350662?via%3Dihub
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/3.0/es/
Atribución 3.0 España
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/3.0/es/
Atribución 3.0 España
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Addi. Archivo Digital para la Docencia y la Investigación
instname:Universidad del País Vasco
instname_str Universidad del País Vasco
reponame_str Addi. Archivo Digital para la Docencia y la Investigación
collection Addi. Archivo Digital para la Docencia y la Investigación
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,301629

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