Size scalability of Monte Carlo simulations applied to oxidized polypyrrole systems: Data and Codes

This work generalizes our recently proposed coarse grained force field (CGFF) for halogen oxidized PPy in the condensed phases and introduces a novel implementation of the Nettropolis Monte Carlo (MMC) simulation based on the CGFF that enables simulations of polymer systems with more than100000 particles. The MMC implementation utilizes a combination of CPU and GPUs and exploits a numerical approximation based on polynomial piecewise interpolation for the calculation of the CGFF pairwise additive terms. Our simulations evidence that the oxidized PPy thermodynamic and structural properties are consistent as the system size is scaled up. Predicted properties include density, enthalpy, potential energy, heat capacity, coefficient of thermal expansion, caloric curve, glass transition temperature range, compressibility, bulk modulus, radial distribution functions, and polymer chain characteristics.