Effect of chain stiffness on athermal polymer jamming and phase behaviour

Through Monte Carlo simulations [1], we study the behavior of athermal, linear semiflexible polymers of tangent hard spheres at progressively increased concentrations. Stiffness is controlled by a tunable potential for the bending angles whose intensity dictates rigidity. We analyze how packing density, chain length and stiffness affect the maximally random jammed (MRJ) state [2,3] compared to the fully flexible model. In parallel, we employ a structural descriptor [4], based on crystallographic symmetry operations, to quantify local structure and the emerging degree of randomness. We discuss how backbone flexibility affects the established short- and long-range structure of polymer chains in the vicinity of the MRJ state.

[1] P. Ramos, N. C. Karayiannis and M. Laso, J. Comput. Phys. 375, 918 (2018).
[2] S. Torquato, T. M. Truskett and P. G. Debenedetti, Phys. Rev. Lett. 84, 2064 (2000).
[3] N. C. Karayiannis and M. Laso, Phys. Rev. Lett. 100, 050602 (2008).
[4] P. Ramos et al., Crystals (2020, under review); DOI: 10.20944/preprints202010.0294.v1