Monte Carlo simulations of densely-packed athermal polymers in the bulk and under confinement
作者： Katerina Foteinopoulou , Nikos Ch. Karayiannis , Manuel Laso
DOI: 10.1016/J.CES.2014.08.021
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摘要: We review the main results from extensive Monte Carlo (MC) simulations on athermal polymer packings in bulk and under confinement. By employing simplest possible model of excluded volume, macromolecules are represented as freely-jointed chains hard spheres uniform size. Simulations carried out a wide concentration range: very dilute up to high volume fractions, reaching maximally random jammed (MRJ) state. study how factors like chain length, fraction flexibility bond lengths affect structure, shape size polymers, their packing efficiency phase behaviour (disorder–order transition). In addition, we observe these properties affected by confinement realized flat, impenetrable walls one dimension. Finally, mapping parent primitive paths through direct geometrical algorithms, analyse characteristics entanglement network function density.
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