Molecular dynamics simulations of lignin and other biopolymers

Patric Elf*, Antti Paajanen, Fritjof Nilsson

*Corresponding author for this work

Research output: Contribution to conferenceConference PosterScientific

Abstract

In mechanical pulp and paper applications, the lignin and not only the cellulose and hemicellulose are of high importance for achieving desired material properties of the final product. As a complement to traditional experimental testing, simulations can be used to gain more detailed insight about the material and how to optimize its properties for specific applications. Molecular Dynamics (MD) is a simulation technique which can be utilized to model lignin and other materials on a molecular level.

MD can be used to predict a multitude of properties of the simulated materials, including geometrical structure, density as function of temperature and pressure, glass transition temperature, elastic modulus, penetrant diffusivity, self-diffusivity, hydrogen bond formation, radial distribution functions and spectra. However, MD simulations of polymers are always demanding due to their high molar mass and since lignin is highly branched, heterogeneous and cross-linked, lignin simulations are particularly difficult.

The aim of this study is to highlight some of the main challenges which can arise in MD simulations of lignin and show how to overcome or circumvent them. For instance, how can a realistic lignin structure be constructed, which is the best way to predict the glass transition temperature and the onset of material softening, and how can the extremely rapid phenomena in the MD simulations be extrapolated to more realistic time and length-scales? Insights about how to solve this type of challenges were gained from previous MD-simulation studies conducted on other biopolymers.
Original languageEnglish
Publication statusPublished - 27 May 2024
MoE publication typeNot Eligible
Event33rd International Mechanical Pulping Conference, IMPC 2024 - Clarion Hotel Sundsvall, Sundsvall, Sweden
Duration: 27 May 202429 May 2024
https://www.impc2024.org/

Conference

Conference33rd International Mechanical Pulping Conference, IMPC 2024
Country/TerritorySweden
CitySundsvall
Period27/05/2429/05/24
Internet address

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