GPU-accelerated continuum dynamics of block copolymer blends and solutions

Abstract

We present an open-source, graphics processing unit (GPU)-accelerated software implementation of the Uneyama–Doi model (UDM) for studying the collective dynamics of block copolymer blends and solutions. The UDM provides a field-theoretic framework that includes the entropy of mixing, binary interactions between segment species, and molecular connectivity, thereby capturing interfacial properties even in the strong-segregation regime. Our implementation utilizes a semi-implicit time-stepping scheme, incorporates thermal noise, and employs a concentration-conserving regularization algorithm that maintains non-negative concentrations. Spatial derivatives and convolutions are computed via optimized CUDA-based pseudo-spectral methods, enabling simulations of systems spanning tens of polymer end-to-end distances and thousands of molecular relaxation times within hours on a single GPU. We validate the implementation against established results, including the mean-field phase diagram of diblock copolymers, structure factors of disordered systems, and the fluctuation-induced order–disorder transition for symmetric copolymers. Dynamic simulations reproduce experimentally observed amphiphilic morphologies, including micellar lattices, vesicles, and phase-separated structures. The software provides an efficient and versatile tool for investigating equilibrium and nonequilibrium behavior of complex polymer systems.