6533b7d3fe1ef96bd125feeb

RESEARCH PRODUCT

Some Things We Can Learn from Chemically Realistic Polymer Melt Simulations

Stephan KrushevGrant D. SmithDmitry BedrovOleg BorodinWolfgang Paul

subject

PhysicsMolecular dynamicsPolymer chemistrySpin–lattice relaxationTorsion (mechanics)DielectricStatistical physicsNeutron scatteringPolymer meltNeutron spin echo

description

We present in this contribution results from Molecular Dynamics (MD) simulations of a chemically realistic model of 1,4-polybutadiene (PB). The work we will discuss exemplifies the physical questions one can address with these types of simulations. We will specifically compare the results of the computer simulations with nuclear magnetic resonance (NMR) experiments, neutron scattering experiments and dielectric data. These comparisons will show how important it is to understand the torsional dynamics of polymers in the melt to be able to explain the experimental findings. We will then introduce a freely rotating chain (FRC) model where all torsion potentials have been switched off and show the influence of this procedure on the qualitative properties of local dynamics through comparison with the chemically realistic (CRC) model.

yearjournalcountryeditionlanguage
2005-08-10
https://doi.org/10.1007/1-4020-2760-5_7