Calibration of a Lattice Model for High-Molecular-Weight Block Copolymer Melts

Abstract

The Morse calibration is applied to a lattice model designed for efficient simulations of two-component polymer melts of high molecular weight. The model allows multiple occupancy per site, which results in high invariant polymerization indexes, and interactions are limited to monomers within the same site, which enhances the computational speed. The calibration maps the interaction parameter of the lattice model, alpha, onto the Flory-Huggins chi parameter of the standard Gaussian-chain model (GCM), by matching the disordered-state structure function, S(k), of symmetric diblock copolymers to renormalized one-loop (ROL) predictions. The quantitative accuracy of the calibration is tested by comparing the order-disorder transition (ODT) of symmetric diblock copolymer melts to the universal prediction obtained from previous simulations. The model is then used to confirm the universality of fluctuation corrections to the critical point of symmetric binary homopolymer blends.