Crystallization of Flexible Chains of Tangent Hard Spheres under Full Confinement.

We present results from extensive Monte Carlo simulations on the crystallization of athermal polymers under full confinement. Polymers are represented as freely jointed chains of tangent hard spheres of uniform size. Confinement is applied through the presence of flat, parallel, and impenetrable walls in all dimensions.

Simu-D: A Simulator-Descriptor Suite for Polymer-Based Systems under Extreme Conditions.

We present Simu-D, a software suite for the simulation and successive identification of local structures of atomistic systems, based on polymers, under extreme conditions, in the bulk, on surfaces, and at interfaces. The protocol is built around various types of Monte Carlo algorithms, which include localized, chain-connectivity-altering, identity-exchange, and cluster-based moves. The approach focuses on alleviating one of the main disadvantages of Monte Carlo algorithms, which is the general applicability under a wide range of conditions.

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

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 ( = 12 to 100) and packing densities ( = 0.

Self-Avoiding Random Walks as a Model to Study Athermal Linear Polymers under Extreme Plate Confinement.

Monte Carlo (MC) simulations, built around chain-connectivity-altering moves and a wall-displacement algorithm, allow us to simulate freely-jointed chains of tangent hard spheres of uniform size under extreme confinement. The latter is realized through the presence of two impenetrable, flat, and parallel plates. Extreme conditions correspond to the case where the distance between the plates approaches the monomer size.