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Prediction of Plasticization in a Real Biopolymer System (Starch) using Molecular Dynamics Simulations
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Polymeric Materials.ORCID iD: 0000-0003-2517-5328
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Polymeric Materials.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Polymeric Materials.ORCID iD: 0000-0002-6071-6241
2020 (English)In: Materials & design, ISSN 0264-1275, E-ISSN 1873-4197, Vol. 187, no 108387Article in journal (Refereed) Published
Abstract [en]

Virgin biopolymers are often brittle, which means that they need efficient, sustainable, non-toxic plasticizers for most practical applications. Although the mechanical properties of biopolymers plasticized with e.g. sugars have been extensively investigated, the explanation why efficient plasticization normally only occurs above 20 wt% plasticizer is still lacking. In this work, starch/glycerol was used as a model system to show that all-atom molecular dynamics (MD) simulations can be used to capture the transition region at 20–30 wt% plasticizer, where plasticization becomes pronounced. Tensile properties and PVT data (densities and glass transition temperatures) were obtained both from MD simulations and from measurements on real starch/glycerol materials, confirming that MD could capture the experimentally observed transition region. Also, the simulated glycerol diffusivity correlated well with the trends in the mechanical properties. Percolation theory was used to derive a probable explanation of the observed transition. The results indicate that the MD methodology can be used also for other polymer/plasticizer systems and has the potential to be a valuable tool for optimizing the type and amount of plasticizer in a given polymer, as well as being a tool for the design of new efficient plasticizers.

Place, publisher, year, edition, pages
Elsevier, 2020. Vol. 187, no 108387
Keywords [en]
Plasticization, Prediction, Simulation, Biopolymer, Starch, Glycerol
National Category
Textile, Rubber and Polymeric Materials
Research subject
Chemistry; Fibre and Polymer Science
Identifiers
URN: urn:nbn:se:kth:diva-267321DOI: 10.1016/j.matdes.2019.108387ISI: 000506652800024OAI: oai:DiVA.org:kth-267321DiVA, id: diva2:1392208
Funder
Swedish Research Council, 2016-04453
Note

QC 20200210

Available from: 2020-02-06 Created: 2020-02-06 Last updated: 2020-02-17Bibliographically approved

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