Yuqiang Li , Shoulong Lin , Xueming Zhou , Gang Wu
{"title":"An improved manifold-projection trajectory based method for chemical kinetic mechanism reduction","authors":"Yuqiang Li , Shoulong Lin , Xueming Zhou , Gang Wu","doi":"10.1016/j.ces.2024.120416","DOIUrl":null,"url":null,"abstract":"<div><p>An improved manifold-projection trajectory based dimension reduction algorithm (MTDR) to automatically generate skeletal chemical kinetic mechanisms was proposed and validated in this study. This algorithm is implemented by constructing an approximate manifold-based trajectory of the combustion system using Euclidean distances between two adjacent points and cosine similarities between two adjacent vectors in the manifold space, and then evaluating the importance of species by calculating the error of manifold-based trajectories before and after the projection of the manifold. In this method, the nature of the combustion system is well reflected since the combustion process information can be captured by the location of the state point in the manifold space. The calculation during the reduction process is simplified by using the manifold-based trajectory instead of the complex differential equations. Compared to our previous work, this study improves the prediction accuracy of the reduced mechanisms through a more comprehensive error evaluation in the mechanism reduction process. The detailed mechanisms of fuels including <em>iso</em>-cetane, <em>iso</em>-octane and gasoline surrogate mixtures of toluene, <em>iso</em>-octane and <em>n</em>-heptane were reduced to portray the prowess of the algorithm. It’s demonstrated that the number of species of the fuels is reduced from 492, 254 and 1389 to 95, 87 and 427 within an acceptable error, respectively. Meanwhile, the case of <em>iso</em>-octane mechanism reduction was chosen to compare the performance of MTDR with traditional methods including path flux analysis (PFA) and directed relation graph with error propagation and sensitivity analysis (DRGEPSA), and it is shown that the MDTR can generate more compact mechanism under a broad range of error limits.</p></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":null,"pages":null},"PeriodicalIF":4.1000,"publicationDate":"2024-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Engineering Science","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009250924007164","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}
引用次数: 0
Abstract
An improved manifold-projection trajectory based dimension reduction algorithm (MTDR) to automatically generate skeletal chemical kinetic mechanisms was proposed and validated in this study. This algorithm is implemented by constructing an approximate manifold-based trajectory of the combustion system using Euclidean distances between two adjacent points and cosine similarities between two adjacent vectors in the manifold space, and then evaluating the importance of species by calculating the error of manifold-based trajectories before and after the projection of the manifold. In this method, the nature of the combustion system is well reflected since the combustion process information can be captured by the location of the state point in the manifold space. The calculation during the reduction process is simplified by using the manifold-based trajectory instead of the complex differential equations. Compared to our previous work, this study improves the prediction accuracy of the reduced mechanisms through a more comprehensive error evaluation in the mechanism reduction process. The detailed mechanisms of fuels including iso-cetane, iso-octane and gasoline surrogate mixtures of toluene, iso-octane and n-heptane were reduced to portray the prowess of the algorithm. It’s demonstrated that the number of species of the fuels is reduced from 492, 254 and 1389 to 95, 87 and 427 within an acceptable error, respectively. Meanwhile, the case of iso-octane mechanism reduction was chosen to compare the performance of MTDR with traditional methods including path flux analysis (PFA) and directed relation graph with error propagation and sensitivity analysis (DRGEPSA), and it is shown that the MDTR can generate more compact mechanism under a broad range of error limits.
期刊介绍:
Chemical engineering enables the transformation of natural resources and energy into useful products for society. It draws on and applies natural sciences, mathematics and economics, and has developed fundamental engineering science that underpins the discipline.
Chemical Engineering Science (CES) has been publishing papers on the fundamentals of chemical engineering since 1951. CES is the platform where the most significant advances in the discipline have ever since been published. Chemical Engineering Science has accompanied and sustained chemical engineering through its development into the vibrant and broad scientific discipline it is today.