采用神经网络与贝叶斯反演法自动优化乙酸化学反应动力学模型  

Bayesian Analysis of Combustion Kinetic Model for Acetic Acid Using Artificial Neural Network

作　　者：殷阁媛 肖波 胡二江[1] 黄佐华[1] YIN Geyuan;XIAO Bo;HU Erjiang;HUANG Zuohua(State Key Laboratory of Multiphase Flow in Power Engineering,Xi’an Jiaotong University,Xi’an 710049,China)

机构地区：[1]西安交通大学动力工程多相流国家重点实验室,西安710049

出　　处：《西安交通大学学报》2023年第7期130-138,共9页Journal of Xi'an Jiaotong University

基　　金：国家自然科学基金资助项目(52106182);中国博士后科学基金资助项目(2021M692537);能源清洁利用国家重点实验室开放基金资助项目(ZJUCEU2021016)。

摘　　要：为了解决传统化学反应动力学模型构建效率低、不确定度无法准确衡量的问题,提出了基于实验数据驱动的模型智能化构建方法。利用人工神经网络和马尔可夫蒙特卡罗链加速贝叶斯反演法的求解,基于层流火焰速度实验数据自动优化乙酸模型。仿真结果表明:通过增加神经网络样本数和隐藏层数使测试集的误差小于1%,满足化学反应动力学替代模型的要求;神经网络能够产生大量样本,有效减少马尔可夫链取样过程的误差以提高收敛效率;利用层流火焰速度实验数据约束后,反应CH_(2)CO_(2)H+H=CH_(2)CO+H_(2)O的速率常数的后验概率相对于先验概率发生了显著变化,均值在优化后增大了10倍,误差明显减小,该反应对乙酸层流速度的影响最为显著;优化后的化学反应动力学模型能够准确预测不同温度下的层流火焰速度,并且约束后的模型不确定度明显降低。研究结果可为化学反应动力学模型的实际工程应用提供参考。In view of the low efficiency and the uncertainty for accurate measurement in the combustion kinetic model developing process,an intelligent modeling method based on experimental data was proposed in the work.The Markov chain Monte Carlo and Artificial Neural Network(ANN)methods were used for accelerating the Bayesian approach for solutions;the combustion kinetic model for acetic acid was automatically optimized based on the measured laminar flame speed.The simulated results show that the uncertainty of ANN test sets can be reduced to 1%by increasing the sample size and hidden layers,which meets the requirement of the surrogate kinetic model.ANN can produce a large number of samples and effectively reduce uncertainty and improve convergence efficiency during MCMC sampling.Being constrained by measured laminar flame speed,the posterior probability of the rate coefficient of reaction CH_(2)CO(2)H+H=CH_(2)CO+H_(2)O has changed a lot compared with the prior probability.The average rate coefficient increases with a factor of 10 and the uncertainty also decreases.The acetic acid laminar flame speed is the most sensitive when subject to the above reaction.In addition,the modified combustion kinetic model shows accurate prediction on the measured laminar flame speeds at different temperatures and much smaller uncertainty of the model being constrained.The research results provide reference to the combustion kinetic model in practical engineering application.

关 键 词：化学反应动力学模型 乙酸 神经网络 贝叶斯反演法 

分 类 号：O69[理学—化学]