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Molecular Dynamics Simulations of Cellulose and Dialcohol Cellulose under Dry and Moist Conditions
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Polymeric Materials.ORCID iD: 0009-0003-1800-523X
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Polymeric Materials.ORCID iD: 0000-0003-2517-5328
KTH, School of Engineering Sciences (SCI), Centres, VinnExcellence Center BiMaC Innovation. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Fibre Technology.ORCID iD: 0000-0002-7410-0333
Chalmers Univ Technol, Dept Chem & Chem Engn, SE-41296 Gothenburg, Sweden.;Chalmers Univ Technol, FibRe Ctr Lignocellulose Based Thermoplast, SE-41296 Gothenburg, Sweden..ORCID iD: 0000-0002-6119-8423
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2023 (English)In: Biomacromolecules, ISSN 1525-7797, E-ISSN 1526-4602, Vol. 24, no 6, p. 2706-2720Article in journal (Refereed) Published
Abstract [en]

The development of wood-based thermoplastic polymersthat can replacesynthetic plastics is of high environmental importance, and previousstudies have indicated that cellulose-rich fiber containing dialcoholcellulose (ring-opened cellulose) is a very promising candidate material.In this study, molecular dynamics simulations, complemented with experiments,were used to investigate how and why the degree of ring opening influencesthe properties of dialcohol cellulose, and how temperature and presenceof water affect the material properties. Mechanical tensile properties,diffusion/mobility-related properties, densities, glass-transitiontemperatures, potential energies, hydrogen bonds, and free volumeswere simulated for amorphous cellulosic materials with 0-100%ring opening, at ambient and high (150 degrees C) temperatures, withand without water. The simulations showed that the impact of ringopenings, with respect to providing molecular mobility, was higherat high temperatures. This was also observed experimentally. Hence,the ring opening had the strongest beneficial effect on "processability"(reduced stiffness and strength) above the glass-transition temperatureand in wet conditions. It also had the effect of lowering the glass-transitiontemperature. The results here showed that molecular dynamics is avaluable tool in the development of wood-based materials with optimalthermoplastic properties.

Place, publisher, year, edition, pages
American Chemical Society (ACS) , 2023. Vol. 24, no 6, p. 2706-2720
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Paper, Pulp and Fiber Technology
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URN: urn:nbn:se:kth:diva-330528DOI: 10.1021/acs.biomac.3c00156ISI: 001005170600001PubMedID: 37166024Scopus ID: 2-s2.0-85160720609OAI: oai:DiVA.org:kth-330528DiVA, id: diva2:1777897
Note

QC 20231122

Available from: 2023-06-30 Created: 2023-06-30 Last updated: 2023-11-22Bibliographically approved

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Elf, PatricÖzeren, Hüsamettin DenizLarsson, Per A.Wågberg, LarsHedenqvist, Mikael S.Nilsson, Fritjof

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Elf, PatricÖzeren, Hüsamettin DenizLarsson, Per A.Larsson, AnetteWågberg, LarsHedenqvist, Mikael S.Nilsson, Fritjof
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Polymeric MaterialsVinnExcellence Center BiMaC InnovationFibre TechnologyFibre- and Polymer TechnologyWallenberg Wood Science Center
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