Wetting of native and acetylated cellulose by water and organic liquids from atomistic simulations

Wetting of cellulose by different liquids is interesting from the point of view of the processing of cellulose-based nanomaterials. Here, the contact angles formed by water and several organic liquids on both native and acetylated cellulose were calculated from molecular dynamics simulations. It was...

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Bibliographic Details
Published in:Cellulose (London) 2023-09, Vol.30 (13), p.8089-8106
Main Authors: Sridhar, Arun Srikanth, Berglund, Lars A., Wohlert, Jakob
Format: Article
Language:English
Subjects:
Acetylation
Bioorganic Chemistry
Cellulose
Ceramics
Chemistry
Chemistry and Materials Science
Composites
Contact angle
Glass
Liquid surfaces
Molecular dynamics
Nanomaterials
Natural Materials
Organic Chemistry
Organic liquids
Original Research
Physical Chemistry
Polymer Sciences
Simulation
Surface free energy
Surface modification
Surface tension
Sustainable Development
Wetting
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Summary:Wetting of cellulose by different liquids is interesting from the point of view of the processing of cellulose-based nanomaterials. Here, the contact angles formed by water and several organic liquids on both native and acetylated cellulose were calculated from molecular dynamics simulations. It was found that liquid surface tension was crucial for their wetting behavior. Acetylation decreases the work of adhesion to most liquids investigated, even non-polar ones, while others are not affected. Water has the highest affinity to cellulose, both native and acetylated. The results have implications for liquid infiltration of nanocellulose networks and the interaction of cellulose with different liquids in general.
ISSN:0969-0239
1572-882X
1572-882X
DOI:10.1007/s10570-023-05352-z