Monte Carlo Suite for the Atomistic Simulation of Polymer-Based Interfacial and Nanocomposite Systems

We present a Monte Carlo (MC) protocol for the atomistic simulation of polymer-based systems. It is built around chain-connectivity-altering moves [1], cluster detection/displacement algorithms [2] and identity-exchange transitions. We demonstrate its efficiency by applying it on diverse systems varying from athermal linear chains under extreme, tube- or plate-like confinement, polymer nanocomposites with spherical and cylindrical fillers of varied concentration and size, and blends of polymeric and monomeric substances. Confinement can be realized through the presence of flat orthogonal, cylindrical or spherical surfaces [3]. The proposed MC suite has general applicability and can readily incorporate different potentials for non-bonded pair-wise interactions and chain stiffness in simulations of multi-body, 2-D or 3-D systems.
[1] N. C. Karayiannis and M. Laso, Macromolecules 41, 1537 (2008).
[2] M. Herranz et al. Polymers 12, 1111 (2020).
[3] P. Ramos, N. C. Karayiannis and M. Laso, J. Comput. Phys. 375, 918 (2018).