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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Nanoscale Wetting of Crystalline Cellulose

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Trentin, Lucas N. [1, 2] ; Pereira, Caroline S. [1, 2] ; Silveira, Rodrigo L. [1, 2, 3] ; Hill, Stefan [4] ; Sorieul, Mathias [4] ; Skaf, Munir S. [1, 2]
Total Authors: 6
[1] Univ Estadual Campinas, Inst Chem, BR-13084862 Campinas, SP - Brazil
[2] Univ Estadual Campinas, Ctr Comp Engn & Sci, BR-13084862 Campinas, SP - Brazil
[3] Univ Fed Rio de Janeiro, Inst Chem, BR-21941909 Rio De Janeiro, RJ - Brazil
[4] Scion, Rotorua 3046 - New Zealand
Total Affiliations: 4
Document type: Journal article
Source: Biomacromolecules; v. 22, n. 10, p. 4251-4261, OCT 11 2021.
Web of Science Citations: 0

Cellulose possesses considerable potential for a wide range of sustainable applications. Nanocellulose-based material properties are primarily dependent on the structural surface characteristics of its crystalline planes. Experimental measurements of the affinity of crystalline nanocellulose surfaces with water are scarce and challenging to obtain. Therefore, the relative hydrophilicity of different cellulose allomorphs crystalline planes is often inferred from qualitative assessments of their surface and the exposition of polar groups to the solvent. This work investigates the relative hydrophilicity of cellulose surfaces using molecular dynamics simulations. The behavior of a water droplet laid on different crystal planes was used to determine their relative hydrophilicity. The water molecules fully spread onto highly hydrophilic surfaces. However, a water droplet placed on less hydrophilic surfaces equilibrates as an oblate spheroidal cap allowing the measurement of a contact angle. The results indicate that the I alpha (010), I alpha (110), I beta (010), and I beta (110) faces, as well as the faces of human-made celluloses II and III\_I (100), (110), (010), and (110) are all highly hydrophilic. They all have a contact angle value inferior to 11 degrees. Not unexpectedly, the I alpha (001) and I beta (100) surfaces are less hydrophilic with contact angles of 48 and 34 degrees, respectively. However, the I beta (110) plane, often referred to as a hydrophilic surface, forms a contact angle of about 32 degrees. The results are rationalized in terms of structure, exposure of hydroxyl groups to the solvent, and degree of cellulose-cellulose versus cellulose-water hydrogen bonds on each face. The simulations also show that the surface oxidation degree tunes the surface hydrophilicity in a nonlinear manner due to cooperative effects involving water-cellulose interactions. Our study helps us to understand how the degree of hydrophilicity of cellulose emerges from specific structural features of each crystalline surface. (AU)

FAPESP's process: 19/17373-0 - Computational studies of carbohydrate-active enzymes and cellulose interactions with matrix compounds in plant cell walls
Grantee:Lucas Nascimento Trentin
Support Opportunities: Scholarships in Brazil - Doctorate
FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
Grantee:Munir Salomao Skaf
Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 14/10448-1 - Molecular aspects of plant cell wall architecture
Grantee:Rodrigo Leandro Silveira
Support Opportunities: Scholarships in Brazil - Post-Doctorate
FAPESP's process: 15/25031-1 - Molecular Dynamics of Carbohydrate Modifying Enzymes for Lignocellulosic Biomass Deconstruction and Valorization
Grantee:Caroline Simões Pereira
Support Opportunities: Scholarships in Brazil - Doctorate