Simulation Study of Crystallization and Glass Transition of Polymers Interacting with the Square-Well Potential

We employ Monte Carlo simulations [1] to study the phase behavior of linear, freely jointed chains whose spherical monomers interact through the square well potential [2]. We investigate in detail the effect of attraction intensity and range on the ability of chains to crystallize. Depending on the simulation conditions the chain cluster is glassy or highly ordered. By varying the attraction range distinct crystals are obtained: from close packed crystals of pure face centered cubic or hexagonal close packed character to more dilute hexagonal and body centered cubic ones. A simple geometric argument explains the expected dominance of each different crystal. Present results allow a further comparison between chain and monomeric analogs [3]. Such insights can help the design of colloidal and granular polymers with short-range attractions.
[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] N. C. Karayiannis, K. Foteinopoulou and M. Laso, Phys. Rev. Lett. 103, 045703 (2009).