arXiv:2607.19241cs.LGphysics.comp-ph2026-07

用热力学对齐输入重构,让神经网络更准预测超临界燃烧中的流体性质。

Thermodynamics-Informed Input Reparameterization for Neural Prediction of Real-Fluid Thermodynamic Properties in Supercritical Combustion

论文配图:Thermodynamics-Informed Input Reparameterization for Neural Prediction of Real-Fluid Thermodynamic Properties in Supercritical Combustion
图 1 · 摘自论文原文
  • 将原始焓值替换为基于理想气体的温度和密度估计值,引导网络学习非理想效应。
  • 温度、密度、压缩系数预测误差分别降低1.5倍、2.0倍和7.5倍。
  • 适合需要高效高精度热物性计算的超临界燃烧模拟研究者。

超临界燃烧模拟中,真实流体热物性评估是主要计算开销。在基于焓值的压力修正格式中,需从求解器状态 (h,p,Y) 通过焓-温反演和多次真实流体状态方程计算获得温度 T、密度 ρ 和压缩系数 ψ。神经网络代理模型可实现固定成本推理,但直接从 (h,p,Y) 映射到 (T,ρ,ψ) 需同时捕捉焓-温关系与非理想状态方程响应,导致复杂回归问题。本文提出热力学启发的输入重参数化策略——目标对齐输入重参数化(TAIR)。TAIR 将各属性网络的原始焓坐标替换为目标匹配的热力学坐标:温度网络使用基于常定压比热的理想气体混合物焓近似反演的温度估计;密度与压缩系数网络则采用理想气体密度估计。这些代数变换仅依赖求解器可用变量与组分常数,使网络专注于学习真实流体偏离理想气体基准的非理想行为,而非从原始焓值重建完整闭合关系。在超临界甲烷-氧气对冲火焰数据上,相比原始输入基线与目标不一致的交叉重参数化对照组,TAIR 在保留样本上使 T、ρ、ψ 的均方根误差分别降低约1.5倍、2.0倍和7.5倍;在扩展热力学包络内未见应变率火焰上,对应降幅达3.6倍、14.5倍和6.0倍。目标不一致对照组表现更差,表明性能提升源于热力学匹配的输入设计,而非通用预处理。

原文摘要 · Abstract (English)

Real-fluid thermodynamic property evaluation is a major computational cost in supercritical combustion simulations. In the enthalpy-based pressure-correction formulation, the closure evaluates temperature T, density $ρ$, and compressibility coefficient $ψ$ from the solver state (h,p,Y) through enthalpy-temperature inversion and repeated real-fluid equation-of-state evaluations. Neural-network surrogates offer fixed-cost inference, but direct mapping from (h,p,Y) to $(T,ρ,ψ)$ must capture the enthalpy-temperature relation and non-ideal equation-of-state response, resulting in a complex regression problem. This work introduces a thermodynamics-informed input reparameterization strategy, termed target-aligned input reparameterization (TAIR). TAIR replaces the raw enthalpy coordinate of each property network with a target-matched thermodynamic coordinate: the temperature network uses a temperature estimate obtained by inverting a constant-$c_p$ ideal-gas mixture enthalpy approximation, whereas the density and compressibility networks use an ideal-gas density estimate. These algebraic transformations use only solver-available variables and species constants, guiding the networks to learn real-fluid departures from ideal-gas baselines rather than reconstructing the full closure from raw enthalpy. The method is assessed using supercritical methane-oxygen counterflow flame data against a raw-input baseline and target-inconsistent cross-reparameterization controls. TAIR reduces held-out RMSE by factors of about 1.5, 2.0, and 7.5 for T, $ρ$, and $ψ$, respectively. For an unseen strain-rate flame within the augmented thermodynamic envelope, the corresponding factors are 3.6, 14.5, and 6.0. The target-inconsistent controls perform worse, indicating that the gains arise from thermodynamically matched input design rather than generic preprocessing.

热力学神经网络燃烧模拟流体性质

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