论文标题

Chemtab:物理学指导的化学建模框架

ChemTab: A Physics Guided Chemistry Modeling Framework

论文作者

Salunkhe, Amol, Deighan, Dwyer, DesJardin, Paul, Chandola, Varun

论文摘要

湍流燃烧系统的建模需要对基础化学和湍流进行建模。同时解决这两个系统的计算效果是过时的。取而代之的是,鉴于两个子系系统进化的比例差异,两个子系统通常是分开求解的。流行的方法,例如火焰生成的歧管(FGM),使用两步策略,其中治理反应动力学被预先计算并映射到低维歧管,其特征是一些反应进度变量(模型还原),然后在运行时间内通过较高的量化系统来估算流量系统的运行时间“ i架”。尽管现有作品专注于这两个步骤,但我们表明,对进度变量和查找模型的联合学习可以产生更准确的结果。我们提出了一种称为ChemTAB的深层神经网络架构,该结构是为联合学习任务定制的,并在实验上证明了其优于现有的最新方法。

Modeling of turbulent combustion system requires modeling the underlying chemistry and the turbulent flow. Solving both systems simultaneously is computationally prohibitive. Instead, given the difference in scales at which the two sub-systems evolve, the two sub-systems are typically (re)solved separately. Popular approaches such as the Flamelet Generated Manifolds (FGM) use a two-step strategy where the governing reaction kinetics are pre-computed and mapped to a low-dimensional manifold, characterized by a few reaction progress variables (model reduction) and the manifold is then "looked-up" during the run-time to estimate the high-dimensional system state by the flow system. While existing works have focused on these two steps independently, we show that joint learning of the progress variables and the look-up model, can yield more accurate results. We propose a deep neural network architecture, called ChemTab, customized for the joint learning task and experimentally demonstrate its superiority over existing state-of-the-art methods.

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