We present Simu-D, a software suite for the simulation and successive identification of local structure 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. The suite has a modular approach allowing the addition of features and is built considering efficiency, general applicability and ease of use. Monomers/atoms/particles are presented as spheres which interact through standard bonded and pair-wise, non-bonded terms. Present applications include polymer-based nanocomposites with nanofillers in the form of cylinders and spheres of varied concentration and size, extremely confined, including spherical and cylindrical confinement, maximally packed assemblies in two and three dimensions and terminally-grafted macromolecules. The main simulator is accompanied by a descriptor which identifies and quantifies similarity of computer-generated configurations with respect to reference crystals in two or three dimensions. The Simu-D simulator-descriptor can be an especially useful tool in the modeling studies of self-organization phenomena and processes, including entropy- and free energy-driven phase transitions under a wide variety of conditions.

Simu-D: A Monte Carlo simulator-descriptor suite for polymer-based systems under extreme conditions

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