We employ Monte Carlo simulations to study the phase behavior of linear, freely jointed chains whose spherical monomers interact through the square well potential. 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. We analyze local structure and similarity to reference crystals through the Characteristic Crystallographic Element (CCE) norm. By varying the attraction range a wide range of distinct crystals are obtained including hexagonal closed packed (HCP), face centered cubic (FCC), hexagonal (HEX) and body centered cubic (BCC). A simple geometric argument explains the expected dominance of each different crystal. Present results allow a further comparison between chain and monomeric analogs to identify the effect of the constraints imposed by chain connectivity. Such insights can help the design of colloidal and granular polymers with short-range attractions.

Simulation study of the phase behavior of polymers interacting with the square-well potential

ACS Spring Meeting 2021

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