Entropy-Driven Heterogeneous Crystallization of Hard-Sphere Chains under Unidimensional Confinement.

ABSTRACT: We investigate, through Monte Carlo simulations, the heterogeneous crystallization of linear chains of tangent hard spheres under confinement in one dimension. Confinement is realized through flat, impenetrable, and parallel walls. A wide range of systems is studied with respect to their average chain lengths (N = 12 to 100) and packing densities (ϕ = 0.50 to 0.61). The local structure is quantified through the Characteristic Crystallographic Element (CCE) norm descriptor. Here, we split the phenomenon into the bulk crystallization, far from the walls, and the projected surface crystallization in layers adjacent to the confining surfaces. Once a critical volume fraction is met, the chains show a phase transition, starting from regions near the hard walls. The established crys

SUBMITTER: Ramos PM 

PROVIDER: S-EPMC8122411 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature