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Swelling and dimensional stability of xyloglucan/montmorillonite nanocomposites in moist conditions from molecular dynamics simulations
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-8986-526X
KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-8198-9284
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
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2017 (English)In: Computational Materials Science, ISSN 0927-0256, Vol. 128, p. 191-197Article in journal (Refereed) Published
Abstract [en]

Nacre-mimetic biocomposites made from the combination of montmorillonite clay and the hemicellulose xyloglucan give materials that retain much of their material properties even at high relative humidity. Here, a model composite system consisting of two clay platelets intercalated by xyloglucan oligomers was studied at different levels of hydration using molecular dynamics simulations, and compared to the pure clay. It was found that xyloglucan inhibits swelling of the clay at low water contents by promoting the formation of nano-sized voids that fill with water without affecting the material's dimensions. At higher water contents the XG itself swells, but at the same time maintaining contact with both platelets across the gallery, thereby acting as a physical cross-linker in a manner similar to the role of XG in the plant cell wall.

Place, publisher, year, edition, pages
Elsevier, 2017. Vol. 128, p. 191-197
Keywords [en]
Clay, Hemicellulose, Biocomposite, Moisture, Computer simulations
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Other Chemistry Topics
Identifiers
URN: urn:nbn:se:kth:diva-200395DOI: 10.1016/j.commatsci.2016.11.028ISI: 000391022600021Scopus ID: 2-s2.0-85000916254OAI: oai:DiVA.org:kth-200395DiVA, id: diva2:1069756
Funder
Swedish Foundation for Strategic Research , 10-0086
Note

QC 20170130

Available from: 2017-01-30 Created: 2017-01-27 Last updated: 2017-02-23Bibliographically approved

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Wang, YanBergenstråhle-Wohlert, MalinTu, YaoquanÅgren, HansBerglund, Lars A.Wohlert, Jakob
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Theoretical Chemistry and BiologyFibre and Polymer TechnologyWallenberg Wood Science Center
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