Local Structure and Dynamics of Trans-polyisoprene oligomers

Details Local Structure and Dynamics of Trans-polyisoprene oligomers Local Structure and Dynamics of Trans-polyisoprene oligomers

2000-12-20

arxiv.org/abs/cond-mat/0012391v1

Macromolecules 34(5) 1436-1448 (2001)

Physics

Condensed Matter

Soft Condensed Matter

25 pages, 15 figures, accepted by Macromolecules

Scientific paper

10.1021/ma0016782

Mono- and poly-disperse melts of oligomers (average length 10 monomers) of trans-1,4-polyisoprene are simulated in full atomistic detail. The force-field is developed by means of a mixture of ab initio quantum-chemistry and an automatic generation of empirical parameters. Comparisons to NMR and scattering experiments validate the model. The local reorientation dynamics shows that for C$-$H vectors there is a two-stage process consisting of an initial decay and a late-stage decorrelation originating from overall reorientation. The atomistic model can be successfully mapped onto a simple model including only beads for the monomers with bond springs and bond angle potentials. End-bridging Monte Carlo as an equilibration stage and molecular dynamics as the subsequent simulation method together prove to be a useful method for polymer simulations.

Affiliated with

Also associated with

No associations

Rating

Local Structure and Dynamics of Trans-polyisoprene oligomers does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Local Structure and Dynamics of Trans-polyisoprene oligomers, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Local Structure and Dynamics of Trans-polyisoprene oligomers will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-662494