Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2002-09-05
Physics
Condensed Matter
Soft Condensed Matter
32 pages with 5 figures included. Accepted as a regular paper on The Journal of Chemical Physics, August 2002. This article ma
Scientific paper
10.1063/1.1514974
Single-chain elasticity of polyethylene at $\theta$ point up to 90% of stretching with respect to its contour length is computed by Monte-Carlo simulation of an atomistic model in continuous space. The elasticity law together with the free-energy and the internal energy variations with stretching are found to be very well represented by the wormlike chain model up to 65% of the chain elongation, provided the persistence length is treated as a temperature dependent parameter. Beyond this value of elongation simple ideal chain models are not able to describe the Monte Carlo data in a thermodynamic consistent way. This study reinforces the use of the wormlike chain model to interpret experimental data on the elasticity of synthetic polymers in the finite extensibility regime, provided the chain is not yet in its fully stretched regime. Specific solvent effects on the elasticity law and the partition between energetic and entropic contributions to single chain elasticity are investigated.
Pierleoni Carlo
Ryckaert Jean-Paul
Titantah John T.
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