Molecular dynamics simulations of biocomposite materials

SNIC 2019/3-83


SNIC Medium Compute

Principal Investigator:

Lars Berglund


Kungliga Tekniska högskolan

Start Date:


End Date:


Primary Classification:

20502: Composite Science and Engineering

Secondary Classification:

10407: Theoretical Chemistry




One of the most important factors governing the properties of composite materials is the interface between the filler and the polymer matrix. The interfacial properties in nanostructured composites are, due to the small length scales involved, highly dependent on molecular-scale interactions. These interactions may be fine-tuned to obtain some desired property, by carfully chosing the right combination of filler (nanoparticle) and polymer matrix, and by chemical modifications of those. From a materials design perspective, it would be useful to be able to assess material properties based on the compopsition of the interface, without need for actual synthesisation and production. In this project we aim to use MD simulations of two different classes of nanoparticle interfaces (cellulose nanofibers and nano clays) and their interactions between themselves and with different solvents and other polymers (cellulose derivatives, hemicelluloses, and organic polymers like poly-(vinyl alcohol)). Results from these calculation will subsequently form the basis for a multi scale simulation approach of nanoparticles in suspensions.