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Molecular mechanisms for the adhesion of chitin and chitosan to montmorillonite clay
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.ORCID iD: 0000-0001-6732-2571
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
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2015 (English)In: RSC Advances, ISSN 2046-2069, E-ISSN 2046-2069, Vol. 5, no 67, 54580-54588 p.Article in journal (Refereed) Published
Abstract [en]

Molecular dynamics simulations have been performed to investigate molecular adhesion of chitin and chitosan oligomers to montmorillonite (Mnt) clay at different degrees of acetylation (DA, 0%, 20%, 40%, 60%, 80% and 100%) and different degree of protonation (DPr, 0%, 50%, 100% mimicking pH > 6.5, pH = 6.5, pH < 4, respectively) under fully hydrated conditions. Although the Mnt surface is negatively charged and a variation in DA also implies going from a positively charged oligomer at DA = 0% to a neutral oligomer at DA = 100%, the simulations show unexpectedly small variation of the total molecular adhesion as a function of DA. From our analysis we propose that this quantitatively similar adhesion arises from two different mechanisms. At low DA, the oligomer is rich in positively charged amino groups interacting strongly with the negatively charged surface by direct electrostatic interaction. On the other hand, at high DA, electrically neutral acetyl groups are strongly correlated with the Na+ counter ions, which are in all cases stuck at the surface and the counter ions seem to act as 'glue' between the acetyl groups and the Mnt. However, when protonation was decreased, adhesion was affected and significantly lowered at neutral conditions (DPr = 0%). The reason is concluded to be differences in charge distributions of the respective functional groups. A further investigation on the intramolecular hydrogen bonds formed in CHT or CHS shows that the adsorbed conformation of the polymer is also highly affected by DA. This work provides fundamental insights into adhesion mechanisms and is of potential importance for the development of polymer-clay based composite materials.

Place, publisher, year, edition, pages
RSC Publishing, 2015. Vol. 5, no 67, 54580-54588 p.
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Chemical Sciences
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URN: urn:nbn:se:kth:diva-171330DOI: 10.1039/c5ra06424dISI: 000356865500076Scopus ID: 2-s2.0-84934944149OAI: oai:DiVA.org:kth-171330DiVA: diva2:843122
Note

QC 20150727

Available from: 2015-07-27 Created: 2015-07-27 Last updated: 2017-12-04Bibliographically approved

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Wang, YanWohlert, JakobTu, YaoquanÅgren, Hans

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Wang, YanWohlert, JakobBergenstråhle-Wohlert, MalinTu, YaoquanÅgren, Hans
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Theoretical Chemistry and BiologyFibre and Polymer TechnologyWallenberg Wood Science Center
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