Sammendrag
Bundles of polymeric materials play essential and ubiquitous roles in biological systems, and often display remarkable mechanical properties [1]. By utilizing non-equilibrium molecular dynamics simulations to preform force controlled and length controlled virtual stretching experiments of polymeric fibre bundles one may get valuable insight into the mechanical properties of nanofibrous materials. The supra-molecular structure of fibrils in nanometric bundles is studied, which have been shown experimentally to have a great impact on e.g. the Young's modulus of the bundles [2]. A minimalistic reactive force field is applied to allow for the breaking of bundles. The material investigated here is Polyethylene Oxide, a polyether compound with applications ranging from industrial manufacturing to medicine.
[1] N. G. McCrum, C. P. Buckley, C. B. Bucknall, Principles of Polymer Engineering, Oxford University Press, Oxford, New York (1997).
[2] A. Arinstein, M. Burman, O. Gendelman, E. Zussman, Nat. Nanotechnol. 2, 59 (2007).
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