Lignin oxidation mechanisms under oxygen delignification conditions. Part 3: Reaction pathways and modeling

Susanna Kuitunen (Corresponding Author), Anna Kalliola, Ville Tarvo, Tarja Tamminen, Stella Rovio, Tiina Liitiä, Taina Ohra-aho, Tuula Lehtimaa, Tapani Vuorinen, Ville Alopaeus

Research output: Contribution to journalArticleScientificpeer-review

24 Citations (Scopus)

Abstract

A detailed kinetic model for the lignin oxidation chemistry is presented. It is based mainly on the mechanisms and kinetics presented in the literature. Parameters that could not be found in the literature were regressed against the experimental data obtained from oxidation experiments with softwood kraft lignin. In addition to the detailed model for the chemistry, acid-base equilibrium reactions and gas-liquid mass transfer were modeled. Most of the experimental observations could be reproduced with the developed model. The reasons behind the behavior of guaiacyl and condensed phenols are discussed. The reaction routes affecting lignin solubilization and chemical consumption are presented. Modeling of acid-base equilibria proved to be important because acid-base pairs of reactants react differently. Carbon dioxide buffers the pH and in this way affects the chemical reactions through the pH. A similar model could also be developed for other lignin treatments; for example, waste water purification or chemicals production in new biorefinery concepts. The developed reaction scheme will be used as a part of oxygen delignification model.
Original languageEnglish
Pages (from-to)587-599
Number of pages13
JournalHolzforschung
Volume65
Issue number4
DOIs
Publication statusPublished - 2011
MoE publication typeA1 Journal article-refereed
Event11th European Workshop on Lignocellulosics and Pulp, EWLP 2010 - Hamburg, Germany
Duration: 16 Aug 201019 Aug 2010
Conference number: 11

Fingerprint

Delignification
Lignin
Oxygen
Oxidation
Kinetics
Softwoods
Phenols
Carbon Dioxide
Purification
Chemical reactions
Carbon dioxide
Buffers
Wastewater
Mass transfer
Gases
Acids
Liquids
Experiments

Keywords

  • alkaline
  • lignin
  • modeling
  • oxygen radicals
  • reaction kinetics

Cite this

Kuitunen, Susanna ; Kalliola, Anna ; Tarvo, Ville ; Tamminen, Tarja ; Rovio, Stella ; Liitiä, Tiina ; Ohra-aho, Taina ; Lehtimaa, Tuula ; Vuorinen, Tapani ; Alopaeus, Ville. / Lignin oxidation mechanisms under oxygen delignification conditions. Part 3 : Reaction pathways and modeling. In: Holzforschung. 2011 ; Vol. 65, No. 4. pp. 587-599.
@article{8344cf16c07d4a0a86acf11417bab0b5,
title = "Lignin oxidation mechanisms under oxygen delignification conditions. Part 3: Reaction pathways and modeling",
abstract = "A detailed kinetic model for the lignin oxidation chemistry is presented. It is based mainly on the mechanisms and kinetics presented in the literature. Parameters that could not be found in the literature were regressed against the experimental data obtained from oxidation experiments with softwood kraft lignin. In addition to the detailed model for the chemistry, acid-base equilibrium reactions and gas-liquid mass transfer were modeled. Most of the experimental observations could be reproduced with the developed model. The reasons behind the behavior of guaiacyl and condensed phenols are discussed. The reaction routes affecting lignin solubilization and chemical consumption are presented. Modeling of acid-base equilibria proved to be important because acid-base pairs of reactants react differently. Carbon dioxide buffers the pH and in this way affects the chemical reactions through the pH. A similar model could also be developed for other lignin treatments; for example, waste water purification or chemicals production in new biorefinery concepts. The developed reaction scheme will be used as a part of oxygen delignification model.",
keywords = "alkaline, lignin, modeling, oxygen radicals, reaction kinetics",
author = "Susanna Kuitunen and Anna Kalliola and Ville Tarvo and Tarja Tamminen and Stella Rovio and Tiina Liiti{\"a} and Taina Ohra-aho and Tuula Lehtimaa and Tapani Vuorinen and Ville Alopaeus",
year = "2011",
doi = "10.1515/HF.2011.100",
language = "English",
volume = "65",
pages = "587--599",
journal = "Holzforschung",
issn = "0018-3830",
publisher = "De Gruyter",
number = "4",

}

Lignin oxidation mechanisms under oxygen delignification conditions. Part 3 : Reaction pathways and modeling. / Kuitunen, Susanna (Corresponding Author); Kalliola, Anna; Tarvo, Ville; Tamminen, Tarja; Rovio, Stella; Liitiä, Tiina; Ohra-aho, Taina; Lehtimaa, Tuula; Vuorinen, Tapani; Alopaeus, Ville.

In: Holzforschung, Vol. 65, No. 4, 2011, p. 587-599.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Lignin oxidation mechanisms under oxygen delignification conditions. Part 3

T2 - Reaction pathways and modeling

AU - Kuitunen, Susanna

AU - Kalliola, Anna

AU - Tarvo, Ville

AU - Tamminen, Tarja

AU - Rovio, Stella

AU - Liitiä, Tiina

AU - Ohra-aho, Taina

AU - Lehtimaa, Tuula

AU - Vuorinen, Tapani

AU - Alopaeus, Ville

PY - 2011

Y1 - 2011

N2 - A detailed kinetic model for the lignin oxidation chemistry is presented. It is based mainly on the mechanisms and kinetics presented in the literature. Parameters that could not be found in the literature were regressed against the experimental data obtained from oxidation experiments with softwood kraft lignin. In addition to the detailed model for the chemistry, acid-base equilibrium reactions and gas-liquid mass transfer were modeled. Most of the experimental observations could be reproduced with the developed model. The reasons behind the behavior of guaiacyl and condensed phenols are discussed. The reaction routes affecting lignin solubilization and chemical consumption are presented. Modeling of acid-base equilibria proved to be important because acid-base pairs of reactants react differently. Carbon dioxide buffers the pH and in this way affects the chemical reactions through the pH. A similar model could also be developed for other lignin treatments; for example, waste water purification or chemicals production in new biorefinery concepts. The developed reaction scheme will be used as a part of oxygen delignification model.

AB - A detailed kinetic model for the lignin oxidation chemistry is presented. It is based mainly on the mechanisms and kinetics presented in the literature. Parameters that could not be found in the literature were regressed against the experimental data obtained from oxidation experiments with softwood kraft lignin. In addition to the detailed model for the chemistry, acid-base equilibrium reactions and gas-liquid mass transfer were modeled. Most of the experimental observations could be reproduced with the developed model. The reasons behind the behavior of guaiacyl and condensed phenols are discussed. The reaction routes affecting lignin solubilization and chemical consumption are presented. Modeling of acid-base equilibria proved to be important because acid-base pairs of reactants react differently. Carbon dioxide buffers the pH and in this way affects the chemical reactions through the pH. A similar model could also be developed for other lignin treatments; for example, waste water purification or chemicals production in new biorefinery concepts. The developed reaction scheme will be used as a part of oxygen delignification model.

KW - alkaline

KW - lignin

KW - modeling

KW - oxygen radicals

KW - reaction kinetics

U2 - 10.1515/HF.2011.100

DO - 10.1515/HF.2011.100

M3 - Article

VL - 65

SP - 587

EP - 599

JO - Holzforschung

JF - Holzforschung

SN - 0018-3830

IS - 4

ER -