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

ABSTRACT: 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. Present applications include polymer-based nanocomposites with nanofillers in the form of cylinders and spheres of varied concentration and size, extremely confined and maximally packed assemblies in two and three dimensions, and terminally grafted macr

SUBMITTER: Herranz M 

PROVIDER: S-EPMC8621175 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature