2 results
Now showing1 - 2 of 2
- Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: without files , Concurrently coupling particle and continuum simulations to study block copolymer membrane fabrication(2026-06-02); ; ; ; We present a concurrent multiscale simulation framework for membrane fabrication from a block copolymer solution via self-assembly and nonsolvent-induced phase separation, combining simulations of a soft, coarse-grained particle model with the continuum Uneyama-Doi model. The computationally intensive particle model provides a molecularly resolved description of micro- and macrophase separation, including thermal fluctuations, while the computationally efficient continuum model captures the process-driven self-assembly of nonequilibrium membrane morphologies on large length and time scales. Central to the approach is a machine learning-guided adaptive coupling strategy, implemented through a coordinator library, which predicts the evolving spatiotemporal subdomain where high-fidelity particle simulations are required and dynamically allocates computational resources accordingly. The two complementary models are concurrently coupled through a consistent exchange of the solvents' fluxes, enabling the treatment of spatially inhomogeneous, multicomponent systems with diffusive transport, micro- and macrophase separation, and vitrification. This adaptive strategy enables predictive simulations of membrane formation on experimentally and technologically relevant length and time scales, reaching micrometers and minutes. As an application, we examine the influence of polymer concentration in the initial casting solution. The framework is general and extensible, providing a computational tool for investigating nonequilibrium structure formation in complex multicomponent soft-matter systems.Publicationtype: Journal Article17 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , On efficient simulation of self-assembling diblock copolymers using a peridynamic-enhanced Fourier spectral method(Elsevier, 2025-05-01); ; ; ; This study introduces a computational framework for simulating the self-assembly of diblock copolymers using a novel peridynamic (PD)-enhanced Fourier spectral method (FSM). Diblock copolymers, composed of two distinct polymer blocks, are capable of forming nanostructured domains with applications in nanoelectronics, photonics, and advanced membranes. Current simulation techniques face challenges in capturing the multiscale dynamics of polymer systems and are often limited by computational inefficiencies. Our approach combines a phase-field model with FSM for spatial discretization and leverages a PD-based diffusion operator to overcome the stability restrictions of explicit time-stepping schemes. This integration allows for larger time steps, ensuring both stability and computational efficiency. The method's scalability is enhanced through parallel implementation using C++ and OpenMP, optimized for multi-core CPUs. Validation through phase diagrams of copolymer melts and simulations of evaporation-induced self-assembly (EISA) processes demonstrates the capability of the proposed method to accurately capture large-scale, dynamic morphologies. Our approach provides a versatile framework and was found in certain examples to improve computational efficiency by more than a factor of 6 compared to forward-Euler FSM approach.Publicationtype: Journal Article24 20