Supplementary information files for "Autonomous in silico optimization framework for high-performance micromixers"

Supplementary files for article "Autonomous in silico optimization framework for high-performance micromixers"<br><br>Effective mixing at the microscale is essential for lab-on-a-chip systems, yet designing micromixers that achieve both high mixing efficiency and low pressure drop remains challenging and resource-intensive. Here, we introduce an autonomous in silico framework for designing obstacle-based micromixers through integrating 3D geometry generation, computational fluid dynamics (CFD) simulations and a multi-objective artificial intelli?gence optimization algorithm within a fully automated close-loop workflow. A constraint-aware NSGA-II variant is used, incorporating a repair operator to ensure design feasibility. Experimentally validated against hyper?spectral imaging-based mixing characterization and pressure-drop measurements, the framework eliminates manual trial-and-error workload and alleviates researchers from the tedious tasks of navigating across 3D modeling, CFD simulations, and optimization algorithms, reducing optimization time by 48% compared to the conventional simulation-assisted approach. By autonomously screening hundreds of designs, it identifies Pareto?optimal micromixers and generates an extensive database that supports inverse design and reveals the mixing structure-performance relationship, facilitating the establishment of general design guidelines. The framework is generally applicable to a wide range of passive micromixers.<br><br>© The Author(s), CC BY 4.0

论文《面向高性能微混合器的自主硅基虚拟（in silico）优化框架》补充材料

微尺度下的高效混合是微流控芯片（lab-on-a-chip）系统的核心需求，但同时实现高混合效率与低压降的微混合器设计仍具挑战，且资源投入成本高昂。本研究提出一种面向障碍物型微混合器的自主硅基虚拟优化框架，将三维几何生成、计算流体动力学（CFD）仿真与多目标人工智能优化算法整合至全自动化闭环工作流中。该框架采用约束感知型NSGA-II变体算法，并集成修复算子以保障设计方案的可行性。本框架经基于高光谱成像的混合特性表征与压降测量实验验证，可消除手动试错的繁重工作量，将研究人员从三维建模、CFD仿真及优化算法调试等繁琐任务中解脱出来；相较于传统仿真辅助方法，优化时长缩短48%。通过自主筛选数百种设计方案，该框架可识别帕累托最优（Pareto-optimal）微混合器，并构建大规模数据库以支持逆向设计，同时揭示混合器结构与性能间的关联机制，助力通用设计准则的建立。本框架可广泛适用于各类被动式微混合器。

© 作者，CC BY 4.0许可