Properties of Poly (isoprene) - Model Building in the Melt and in Solution
arXiv:cond-mat/0211374 · doi:10.1021/ma025877s
Abstract
Properties of 1,4-\textit{trans} poly (isoprene) at ambient conditions are determined by simulations on two length scales based on two different models: a full-atomistic and a mesoscopic one. The models are linked via a mapping scheme such that one mesoscopic bead represents one chemical repeat unit. Melts as well as solutions of several chain lengths were investigated and mapped individually to the meso-scale. The resulting models are compared to each other. The meso-scale models could be simulated over a large variety of chain lengths and time-scales relevant for experimental comparison. Concerning static properties, we determined the persistence length of our systems and the scaling behavior of the radius of gyration. The latter was compared to experiments and the agreement is satisfactory. Furthermore, we find deviations from Rouse dynamics at all chain lengths at ambient conditions.
arXiv comment11 pictures 7 figures
References in corpus (6)
- Mapping atomistic to coarse-grained polymer models using automatic simplex optimization to fit structural properties
- What is the Entanglement Length in a Polymer Melt ?
- Coarse Graining of Nonbonded Inter-particle Potentials Using Automatic Simplex Optimization to Fit Structural Properties
- Local Reorientation Dynamics of Semiflexible Polymers in the Melt
- Local Structure and Dynamics of Trans-polyisoprene oligomers
- Structure and mobility of cyclohexane as a solvent for Trans-Polyisoprene
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