Packing and Phase Behaviour of Semi-Flexible Athermal and Attractive Polymers under Extreme, Plate-like Confinement

We employ Monte Carlo simulations to study the packing efficiency and phase behavior of polymers under extreme plate-like confinement [1]. The latter is realized through the presence of flat, parallel walls in one dimension with the inter-wall distance being equal to the diameter of the spherical monomers. The hard sphere and square well models are employed to describe monomer interactions [2]. We study in detail how intensity and range of attraction, packing density and chain flexibility and length affect the ability of chains to pack and crystallize. The characteristic crystallographic element (CCE) descriptor [3] is used to gauge local structure and its similarity to reference 2-D crystals. A simple model is proposed to explain the observed simulation trends and the established ordered morphologies.

[1] P. Ramos, N. C. Karayiannis and M. Laso, J. Comput. Phys. 375, 918 (2018).
[2] M. Herranz et al., Polymers 12, 1111 (2020).
[3] P. Ramos et al., Crystals (2020, to appear); DOI: 10.20944/preprints202010.0294.v1