arXiv:2606.19912math.NAcs.LG2026-06

用随机神经网络求解离子输运方程,保持质量守恒与正性。

Structure-Oriented Randomized Neural Networks for Poisson-Nernst-Planck and Poisson-Nernst-Planck-Navier-Stokes Systems

论文配图:Structure-Oriented Randomized Neural Networks for Poisson-Nernst-Planck and Poisson-Nernst-Planck-Navier-Stokes Systems
图 1 · 摘自论文原文
  • 分步迭代求解,用随机神经网络处理时空耦合问题。
  • 实现浓度正性、特定时刻质量精确匹配与能量单调下降。
  • 适合需严格物理守恒的电化学模拟场景。

本文提出结构导向的随机神经网络框架SO-RaNN,用于求解泊松-能斯特-普朗克(PNP)系统及泊松-能斯特-普朗克-纳维-斯托克斯(PNP-NS)系统。通过空间-时间框架内迭代求解解耦的线性化子问题,对浓度变量采用点值截断以保证正值,并在选定校正时刻计算离散质量缩放因子并进行时间插值,确保这些时刻的质量精确匹配,促进其间近似质量守恒。为引入离散耗散机制,进一步采用SAV型后处理修正,使辅助变量在理想更新下保持单调性。对于PNP-NS系统,采用结构保持的随机神经网络(SP-RaNN)处理速度场,使其逼近满足点态不可压缩约束。理论上,推导了原始未校正RaNN解的残差估计,给出了PNP系统外层皮卡迭代的条件局部时间收敛结果,并分析了值级正性修正、质量修正与SAV后处理步骤。对PNP-NS系统,建立了SP-RaNN空间的逼近结果,并给出对应线性化欧森型问题的条件误差陈述。数值实验验证了源驱动制造测试中的逼近精度,展示了预期的值级正性修正、选定时刻质量匹配、基于最终规范固定电势的计算自由能曲线以及基准测试中的无散度逼近效果。

原文摘要 · Abstract (English)

We develop a structure-oriented randomized neural network framework, termed SO-RaNN, for the Poisson-Nernst-Planck (PNP) system and the Poisson-Nernst-Planck-Navier-Stokes (PNP-NS) system. The decoupled linearized subproblems are solved iteratively by randomized neural networks in a space-time framework. For the concentration variables, a pointwise cut-off is used to enforce positivity at the value level, and discrete mass-scaling factors are computed at selected correction instants and interpolated in time, so as to ensure exact mass matching at those instants and to promote approximate mass preservation between them. To introduce an auxiliary discrete dissipation mechanism, we further employ an SAV-type post-processing correction, which yields monotonicity of the SAV auxiliary variable under the ideal SAV update. For the PNP-NS system, a structure-preserving randomized neural network (SP-RaNN) is used for the velocity field, so that the velocity approximation satisfies the incompressibility constraint pointwise by construction. On the theoretical side, we derive residual-based estimates for the raw, uncorrected RaNN solvers of the linearized subproblems, formulate a conditional local-in-time convergence result for the raw outer Picard iteration of the PNP system, and analyze the value-level positivity correction together with the mass-correction and SAV post-processing steps. For the PNP-NS system, we establish an approximation result for the SP-RaNN space and provide a conditional error statement for the corresponding linearized Oseen-type problem. Numerical experiments demonstrate approximation accuracy in the source-driven manufactured tests and illustrate the intended value-level positivity correction, selected-time mass matching, computed free-energy curves based on the final gauge-fixed potential, and divergence-free approximation in benchmark tests.

神经网络偏微分方程电化学模拟守恒律

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