用新型神经网络模拟复杂表面化学波动,精准捕捉混沌波形与曲率关系。
High-Fidelity Modeling of Stochastic Chemical Dynamics on Complex Manifolds: A Multi-Scale SIREN-PINN Framework for the Curvature-Perturbed Ginzburg-Landau Equation
- 用正弦激活函数构建多尺度网络,天然适合波动物理规律。
- 预测误差仅1.92×10⁻²,缺陷数量变化小于1,保持拓扑不变性。
- 可从部分观测重建隐藏曲率场,适合研究催化表面不均一性。
在反应-扩散系统中准确识别与控制时空混沌仍是化工领域的重大挑战,尤其当催化表面具有未知复杂拓扑时。在缺陷湍流状态下,系统由拓扑相位奇点(螺旋波)主导,其运动通过几何钉扎耦合到曲率。传统基于ReLU或Tanh的物理信息神经网络存在根本性频谱偏差,无法解析高频梯度,导致振幅坍缩或相位漂移。本文提出多尺度SIREN-PINN架构,采用周期性正弦激活函数并进行频率多样初始化,将波动物理的先验偏置直接嵌入网络结构,可同时解析宏观波包与微观缺陷核心。在隐空间黎曼流形上演化的大规模吉尼斯-朗道方程上验证,该方法相对状态预测误差ε_{L_2} ≈ 1.92 × 10⁻²,比标准基线提升一个数量级,且拓扑不变量变化|ΔN_{defects}| < 1。我们解决了不适定的逆钉扎问题,仅凭对混沌波动态的部分观测即可重构隐藏高斯曲率场(皮尔逊相关系数ρ = 0.965)。训练过程显示,在约第2,100轮时发生显著的谱相变,物理与几何损失协同最小化推动求解器进入帕累托最优解。本工作建立了一种几何催化剂设计新范式,提供无网格、数据驱动的工具,用于识别表面异质性,并在湍流化学反应器中设计被动控制策略。
原文摘要 · Abstract (English)
The accurate identification and control of spatiotemporal chaos in reaction-diffusion systems remains a grand challenge in chemical engineering, particularly when the underlying catalytic surface possesses complex, unknown topography. In the \textit{Defect Turbulence} regime, system dynamics are governed by topological phase singularities (spiral waves) whose motion couples to manifold curvature via geometric pinning. Conventional Physics-Informed Neural Networks (PINNs) using ReLU or Tanh activations suffer from fundamental \textit{spectral bias}, failing to resolve high-frequency gradients and causing amplitude collapse or phase drift. We propose a Multi-Scale SIREN-PINN architecture leveraging periodic sinusoidal activations with frequency-diverse initialization, embedding the appropriate inductive bias for wave-like physics directly into the network structure. This enables simultaneous resolution of macroscopic wave envelopes and microscopic defect cores. Validated on the complex Ginzburg-Landau equation evolving on latent Riemannian manifolds, our architecture achieves relative state prediction error $ε_{L_2} \approx 1.92 \times 10^{-2}$, outperforming standard baselines by an order of magnitude while preserving topological invariants ($|ΔN_{defects}| < 1$). We solve the ill-posed \textit{inverse pinning problem}, reconstructing hidden Gaussian curvature fields solely from partial observations of chaotic wave dynamics (Pearson correlation $ρ= 0.965$). Training dynamics reveal a distinctive Spectral Phase Transition at epoch $\sim 2,100$, where cooperative minimization of physics and geometry losses drives the solver to Pareto-optimal solutions. This work establishes a new paradigm for Geometric Catalyst Design, offering a mesh-free, data-driven tool for identifying surface heterogeneity and engineering passive control strategies in turbulent chemical reactors.
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