arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2602.07296cond-mat.softcond-mat.dis-nn
收藏

用于悬浮液流变学和微结构行为多任务预测的图神经网络

Graph neural network for multitask prediction of rheological and microstructural behavior in suspensions

Case Western Reserve University(凯斯西储大学)

Armin Aminimajd, Joao Maia, Abhinendra Singh

AI总结:

本文提出基于图神经网络的多任务学习框架,用于高效预测悬浮液的流变学和微结构行为,通过隐式映射实现无需显式应力计算的预测。

摘要:

快速预测悬浮液的流变学是许多工业应用中优化过程效率和性能的基础。然而,传统模拟由于需要显式评估接触网络和应力张量,在稠密区域接近剪切增稠和阻塞时计算成本很高。本研究提出了一种基于图神经网络(GNN)的微结构指导的多任务学习框架,该框架学习了粒子配置与悬浮液涌现的微结构和流变学性质之间的隐式映射。该模型同时预测粒子压力Π、粘度η和摩擦协调Z_μ,在动态稳态下,无需显式了解粒子间力。在此,2D的半稀疏到稠密悬浮系统在广泛的剪切应力σ范围内进行了模拟,涵盖了连续、不连续剪切增稠和剪切阻塞条件。经过训练的模型在所有预测目标上显示出高相关系数(R²=0.99)和窄的均方误差,对于packing fractions高达ϕ≤ϕ_J^μ。然而,在接近阻塞条件时预测散射增加,这归因于悬浮液行为固有波动,当临界packing fraction接近时,但预测仍保持良好一致,紧密跟随模拟流动曲线在应力演变中的趋势。一旦训练完成,模型可以直接从结构拓扑推断流变响应,避免预测时显式应力评估。该方法产生计算高效的介观替代方案,可用于加速模拟,具有实时探索颗粒悬浮液行为的潜力。

英文摘要:

Fast prediction of suspension rheology is fundamental for optimizing process efficiency and performance in numerous industrial settings. However, traditional simulations are computationally demanding due to explicit evaluation of contact networks and stress tensors in dense regimes approaching shear thickening and jamming. This study presents a microstructure-informed multitask learning framework based on the graph neural network (GNN) that learns an implicit mapping between particle configurations and emergent microstructural and rheological properties of suspensions. This model simultaneously predicts particle pressure $Π$, viscosity $η$, and friction coordination $Z_μ$, in a dynamic steady-state, without explicit knowledge of interparticle forces. Here, semi-dilute to dense suspension systems in 2D were simulated across a wide range of shear stresses $σ$, spanning continuous, discontinuous shear thickening, and shear-jamming conditions. The trained models demonstrated high correlation coefficients ($R^2$ = 0.99) with narrow mean absolute error for packing fractions up to $ϕ\le ϕ_J^μ$ for all predictive targets. However, prediction scatter increases near jamming conditions, attributed to inherent fluctuations in suspension behavior as the critical packing fraction is approached, yet predictions remain in excellent agreement, closely following the trend of the simulated flow curves across stress evolution. Once trained, the model can infer rheological responses directly from structural topology, avoiding explicit stress evaluation during prediction. The approach yields computationally efficient mesoscale surrogates for accelerated simulation with potential for real-time exploration of particulate suspension behavior.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

↑