On efficient simulation of self-assembling diblock copolymers using a peridynamic-enhanced Fourier spectral method

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.

Subjects

Diblock copoloymers | Fourier spectral method | Peridynamics | Self-assembly | Stability analysis

DDC Class

004: Computer Sciences

530.41: Mechanics of Solids

540: Chemistry

660.2: Chemical Engineering

620.1: Engineering Mechanics and Materials Science

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publishedVersion

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https://creativecommons.org/licenses/by/4.0/

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1-s2.0-S0045782525001501-main.pdf

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1.89 MB

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Adobe PDF

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On efficient simulation of self-assembling diblock copolymers using a peridynamic-enhanced Fourier spectral method