Molecular modeling of interfaces between cellulose crystals and surrounding molecules: Effects of caprolactone surface grafting
2008 (English)In: European Polymer Journal, ISSN 0014-3057, E-ISSN 1873-1945, Vol. 44, no 11, 3662-3669 p.Article in journal (Refereed) Published
A technical problem in cellulosic nanocomposite materials is the weak interaction between hydrophilic cellulose and hydrophobic polymer matrices. One approach to solve this difficulty is to chemically graft monomers of the matrix polymer onto the cellulose surface. An important question is to understand the effect such surface modification has on the interfacial properties. Semi-empirical approaches to estimate work of adhesion based on surface energies do not provide information on specific molecular interactions. Details about these interactions were obtained using molecular dynamics (MD) simulation. Cellulose interfaces with water and caprolactone medium were modeled with different amounts of grafted caprolactone. The modification lead to an increased work of adhesion between the surface and its surrounding medium. Furthermore, the MD simulations showed that the interaction between cellulose, both modified and non-modified, and surrounding medium is dominated by Coulomb interactions, predominantly as hydrogen bonds.
Place, publisher, year, edition, pages
Amsterdam: Elsevier , 2008. Vol. 44, no 11, 3662-3669 p.
cellulose, molecular dynamics simulation, surface modification
IdentifiersURN: urn:nbn:se:kth:diva-9476DOI: 10.1016/j.eurpolymj.2008.08.029ISI: 000261722600033ScopusID: 2-s2.0-55149089482OAI: oai:DiVA.org:kth-9476DiVA: diva2:114135
QC 201006182008-11-172008-11-062010-07-05Bibliographically approved