TY  - JOUR
A1  - Schwab, Lukas
A1  - Hojdis, Nils
A1  - Lacayo, Jorge
A1  - Wilhelm, Manfred
T1  - Fourier-Transform Rheology of Unvulcanized, Carbon Black Filled Styrene Butadiene Rubber
JF  - Macromolecular Materials and Engineering
N2  - Rubber materials filled with reinforcing fillers display nonlinear rheological behavior at small strain amplitudes below γ0 < 0.1. Nevertheless, rheological data are analyzed mostly in terms of linear parameters, such as shear moduli (G′, G″), which loose their physical meaning in the nonlinear regime. In this work styrene butadiene rubber filled with carbon black (CB) under large amplitude oscillatory shear (LAOS) is analyzed in terms of the nonlinear parameter I3/1. Three different CB grades are used and the filler load is varied between 0 and 70 phr. It is found that I3/1(φ) is most sensitive to changes of the total accessible filler surface area at low strain amplitudes (γ0 = 0.32). The addition of up to 70 phr CB leads to an increase of I3/1(φ) by a factor of more than ten. The influence of the measurement temperature on I3/1 is pronounced for CB levels above the percolation threshold.
Y1  - 2016
U6  - https://doi.org/10.1002/mame.201500356
SN  - 1439-2054
VL  - 301
IS  - 4
SP  - 457
EP  - 468
PB  - Wiley-VCH
CY  - Weinheim
ER  - 
TY  - JOUR
A1  - Svaneborg, Carsten
A1  - Karimi-Varzaneh, Hossein Ali
A1  - Hojdis, Nils
A1  - Fleck, Franz
A1  - Everaers, Ralf
T1  - Multiscale approach to equilibrating model polymer melts
JF  - Physical Review E
N2  - We present an effective and simple multiscale method for equilibrating Kremer Grest model polymer melts of varying stiffness. In our approach, we progressively equilibrate the melt structure above the tube scale, inside the tube and finally at the monomeric scale. We make use of models designed to be computationally effective at each scale. Density fluctuations in the melt structure above the tube scale are minimized through a Monte Carlo simulated annealing of a lattice polymer model. Subsequently the melt structure below the tube scale is equilibrated via the Rouse dynamics of a force-capped Kremer-Grest model that allows chains to partially interpenetrate. Finally the Kremer-Grest force field is introduced to freeze the topological state and enforce correct monomer packing. We generate 15 melts of 500 chains of 10.000 beads for varying chain stiffness as well as a number of melts with 1.000 chains of 15.000 monomers. To validate the equilibration process we study the time evolution of bulk, collective, and single-chain observables at the monomeric, mesoscopic, and macroscopic length scales. Extension of the present method to longer, branched, or polydisperse chains, and/or larger system sizes is straightforward.
Y1  - 2016
U6  - https://doi.org/10.1103/PhysRevE.94.032502
SN  - 2470-0053
VL  - 94
IS  - 032502
PB  - AIP Publishing
CY  - Melville, NY
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  - 
TY  - JOUR
A1  - Waller, Mark P.
A1  - Braun, Heiko
A1  - Hojdis, Nils
A1  - Bühl, Michael
T1  - Geometries of Second-Row Transition-Metal Complexes from Density-Functional Theory
JF  - Journal of Chemical Theory and Computation
Y1  - 2007
U6  - https://doi.org/10.1021/ct700178y
SN  - 1549-9626
VL  - 3
IS  - 6
SP  - 2234
EP  - 2242
ER  -