Role of Lignin in Hot-Pressing of Paper: Insights from Molecular Simulations and Experiments

Patric Elf; Amanda Mattsson; Antti Paajanen; Jukka A. Ketoja; Gunilla Pettersson; Jose Luis Sanchez-Salvador; Angeles Blanco; Carlos Negro; Per Engstrand; Mikael S. Hedenqvist; Fritjof Nilsson

doi:10.1021/acs.biomac.5c00872

Role of Lignin in Hot-Pressing of Paper: Insights from Molecular Simulations and Experiments

Patric Elf
, Amanda Mattsson^*
, Antti Paajanen
, Jukka A. Ketoja
, Gunilla Pettersson
, Jose Luis Sanchez-Salvador
, Angeles Blanco
, Carlos Negro
, Per Engstrand
, Mikael S. Hedenqvist
, Fritjof Nilsson^*

^*Corresponding author for this work

KTH Royal Institute of Technology
Mid Sweden University (MIUN)
Universidad Complutense de Madrid

Research output: Contribution to journal › Article › Scientific › peer-review

18 Citations (Scopus)

Abstract

Improving the mechanical properties of wood and paper is crucial for enhancing their performance in structural and packaging applications. A particularly effective method for increasing strength is hot-pressing, where lignin softening has been proposed as a key mechanism underlying improved fiber bonding. In this study, we investigated the deformation behavior of Norway spruce lignin across temperatures of approximately 25-300 °C and moisture contents of 0-25 wt % using molecular dynamics simulations and paper hot-pressing experiments. We simulated key mechanical paper properties, including Young's modulus, glass transition temperature, and the diffusivity of water and lignin chains. Experimental results showed a pronounced increase in wet strength above 175 °C, which correlated with lignin softening and enhanced fiber-fiber bonding in the simulations. Our findings highlight the ability of molecular simulations to elucidate the mechanisms of lignin-driven bonding and provide a foundation for optimizing the use of lignin-rich materials in various applications.

Original language	English
Pages (from-to)	5965-5978
Number of pages	14
Journal	Biomacromolecules
Volume	26
Issue number	9
DOIs	https://doi.org/10.1021/acs.biomac.5c00872
Publication status	Published - 2025
MoE publication type	A1 Journal article-refereed

Funding

The authors greatly appreciate the support from “FibRe – a Competence Centre for Design for Circularity: Lignocellulose-based Thermoplastics”, partly funded by the Swedish Innovation Agency VINNOVA (Grant Number 2019-00047). A.P. and J.A.K. are also grateful for the support from the REPowerEU grant and from the FinnCERES Materials Bioeconomy Ecosystem. The work was conducted within the research profile Neopulp at MIUN, financed by the Knowledge Foundation. The European Regional Development Fund (grant number 20361245) is also acknowledged for funding. The authors also want to express their gratitude for the mobility grant received from the Spanish Minister of Universities, ref: PRX22/00531, as well as to the CON-FUTURE project funded by the Spanish Research Agency (PID2020-113850RB-C21).

Keywords

Lignin/chemistry
Molecular Dynamics Simulation
Paper
Picea/chemistry
Hot Temperature
Wood/chemistry
Water/chemistry
Elastic Modulus

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10.1021/acs.biomac.5c00872Licence: CC BY

Cite this

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title = "Role of Lignin in Hot-Pressing of Paper: Insights from Molecular Simulations and Experiments",

abstract = "Improving the mechanical properties of wood and paper is crucial for enhancing their performance in structural and packaging applications. A particularly effective method for increasing strength is hot-pressing, where lignin softening has been proposed as a key mechanism underlying improved fiber bonding. In this study, we investigated the deformation behavior of Norway spruce lignin across temperatures of approximately 25-300 °C and moisture contents of 0-25 wt \% using molecular dynamics simulations and paper hot-pressing experiments. We simulated key mechanical paper properties, including Young's modulus, glass transition temperature, and the diffusivity of water and lignin chains. Experimental results showed a pronounced increase in wet strength above 175 °C, which correlated with lignin softening and enhanced fiber-fiber bonding in the simulations. Our findings highlight the ability of molecular simulations to elucidate the mechanisms of lignin-driven bonding and provide a foundation for optimizing the use of lignin-rich materials in various applications.",

keywords = "Lignin/chemistry, Molecular Dynamics Simulation, Paper, Picea/chemistry, Hot Temperature, Wood/chemistry, Water/chemistry, Elastic Modulus",

author = "Patric Elf and Amanda Mattsson and Antti Paajanen and Ketoja, \{Jukka A.\} and Gunilla Pettersson and Sanchez-Salvador, \{Jose Luis\} and Angeles Blanco and Carlos Negro and Per Engstrand and Hedenqvist, \{Mikael S.\} and Fritjof Nilsson",

year = "2025",

doi = "10.1021/acs.biomac.5c00872",

language = "English",

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T2 - Insights from Molecular Simulations and Experiments

AU - Elf, Patric

AU - Mattsson, Amanda

AU - Paajanen, Antti

AU - Ketoja, Jukka A.

AU - Pettersson, Gunilla

AU - Sanchez-Salvador, Jose Luis

AU - Blanco, Angeles

AU - Negro, Carlos

AU - Engstrand, Per

AU - Hedenqvist, Mikael S.

AU - Nilsson, Fritjof

PY - 2025

Y1 - 2025

N2 - Improving the mechanical properties of wood and paper is crucial for enhancing their performance in structural and packaging applications. A particularly effective method for increasing strength is hot-pressing, where lignin softening has been proposed as a key mechanism underlying improved fiber bonding. In this study, we investigated the deformation behavior of Norway spruce lignin across temperatures of approximately 25-300 °C and moisture contents of 0-25 wt % using molecular dynamics simulations and paper hot-pressing experiments. We simulated key mechanical paper properties, including Young's modulus, glass transition temperature, and the diffusivity of water and lignin chains. Experimental results showed a pronounced increase in wet strength above 175 °C, which correlated with lignin softening and enhanced fiber-fiber bonding in the simulations. Our findings highlight the ability of molecular simulations to elucidate the mechanisms of lignin-driven bonding and provide a foundation for optimizing the use of lignin-rich materials in various applications.

AB - Improving the mechanical properties of wood and paper is crucial for enhancing their performance in structural and packaging applications. A particularly effective method for increasing strength is hot-pressing, where lignin softening has been proposed as a key mechanism underlying improved fiber bonding. In this study, we investigated the deformation behavior of Norway spruce lignin across temperatures of approximately 25-300 °C and moisture contents of 0-25 wt % using molecular dynamics simulations and paper hot-pressing experiments. We simulated key mechanical paper properties, including Young's modulus, glass transition temperature, and the diffusivity of water and lignin chains. Experimental results showed a pronounced increase in wet strength above 175 °C, which correlated with lignin softening and enhanced fiber-fiber bonding in the simulations. Our findings highlight the ability of molecular simulations to elucidate the mechanisms of lignin-driven bonding and provide a foundation for optimizing the use of lignin-rich materials in various applications.

KW - Lignin/chemistry

KW - Molecular Dynamics Simulation

KW - Paper

KW - Picea/chemistry

KW - Hot Temperature

KW - Wood/chemistry

KW - Water/chemistry

KW - Elastic Modulus

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DO - 10.1021/acs.biomac.5c00872

M3 - Article

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AN - SCOPUS:105015613007

SN - 1525-7797

VL - 26

SP - 5965

EP - 5978

JO - Biomacromolecules

JF - Biomacromolecules

IS - 9

ER -

Role of Lignin in Hot-Pressing of Paper: Insights from Molecular Simulations and Experiments

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REPowerEU at VTT

Cite this

Role of Lignin in Hot-Pressing of Paper: Insights from Molecular Simulations and Experiments

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Funding

Keywords

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REPowerEU at VTT

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