TY  - JOUR
A1  - Hager, Jonathan
A1  - Hentschke, Reinhard
A1  - Hojdis, Nils
A1  - Karimi-Varzaneh, Hossein Ali
T1  - Computer Simulation of Particle–Particle Interaction in a Model Polymer Nanocomposite
JF  - Macromolecules
Y1  - 2015
U6  - http://dx.doi.org/10.1021/acs.macromol.5b01864
SN  - 1520-5835
VL  - 48
IS  - 24
SP  - 9039
EP  - 9049
ER  - 
TY  - JOUR
A1  - Svaneborg, Carsten
A1  - Karimi-Varzaneh, Hossein Ali
A1  - Hojdis, Nils
A1  - Fleck, Franz
A1  - Everaers, Ralf
T1  - Kremer-Grest Models for Universal Properties of Specific Common Polymer Species
JF  - Soft Condensed Matter
N2  - The Kremer-Grest (KG) bead-spring model is a near standard in Molecular Dynamic simulations of generic polymer properties. It owes its popularity to its computational efficiency, rather than its ability to represent specific polymer species and conditions. Here we investigate how to adapt the model to match the universal properties of a wide range of chemical polymers species. For this purpose we vary a single parameter originally introduced by Faller and Müller-Plathe, the chain stiffness. Examples include polystyrene, polyethylene, polypropylene, cis-polyisoprene, polydimethylsiloxane, polyethyleneoxide and styrene-butadiene rubber. We do this by matching the number of Kuhn segments per chain and the number of Kuhn segments per cubic Kuhn volume for the polymer species and for the Kremer-Grest model. We also derive mapping relations for converting KG model units back to physical units, in particular we obtain the entanglement time for the KG model as function of stiffness allowing for a time mapping. To test these relations, we generate large equilibrated well entangled polymer melts, and measure the entanglement moduli using a static primitive-path analysis of the entangled melt structure as well as by simulations of step-strain deformation of the model melts. The obtained moduli for our model polymer melts are in good agreement with the experimentally expected moduli.
Y1  - 2018
IS  - 1606.05008
ER  -