分子级汽油辛烷值预测模型开发  

Molecular-level Gasoline Octane Number Prediction Model

作　　者：李春澎 纪晔[1] 缪超 蔡广庆 王弘历[1] 胡益炯 张亚宁[1] 邢定峰[1] 张礼安[1] LI Chunpeng;JI Ye;MIAO Chao;CAI Guangqing;WANG Hongi;HU Yijiong;ZHANG Yaning;XING Dingfeng;ZHANG Li’an(PetroChina Planning and Engineering Institute,Beijing 100083,China;PetroChina Refining,Chemicals&New Materials,Beijing 100007,China)

机构地区：[1]中国石油天然气股份有限公司规划总院,北京100083 [2]中国石油天然气集团有限公司炼油化工和新材料分公司,北京100007

出　　处：《油气与新能源》2025年第1期46-53,共8页Petroleum and new energy

基　　金：国家重点研发计划项目“石油行业配方产品数字化领域技术研究与应用验证”(2020YFB1709300)。

摘　　要：为实现分子级水平汽油调和在生产企业应用,并推进炼油技术向精细化、智能化及分子水平转型升级,提出了一种基于分子组成和链烷烃族、烯烃族、环烷烃族和芳烃族相互作用的分子级汽油辛烷值预测模型。采用一个包含228组(210组训练集和18组测试集)汽油样本的数据库,利用序列最小二乘法规划非线性辛烷值模型,以613种烃类化合物和含氧化合物的分子辛烷值为基础进行训练和验证。该模型考虑了分子间的相互作用对辛烷值的非线性影响,并采用二元交互参数来描述不同分子族类之间的作用强度。结果显示,该模型在研究法辛烷值(RON)和马达法辛烷值(MON)的训练集、测试集上的平均绝对误差分别为0.22、0.25和0.21、0.35,反映该模型具有良好的预测能力,可应用于某炼厂汽油离线调和优化模拟系统中,设计配方产品的研究法辛烷值预测平均绝对误差为0.24和0.19。This paper proposes a molecular-level gasoline octane number prediction model based on molecular composition and interactions among alkanes,olefin group,cycloalkanes,and aromatic group.The model uses a database of 228 gasoline samples(210 training sets and 18 test sets),utilizes nonlinear octane numbers model of sequential least squares plan,as well as trains and verifies based on the octane number of 613 hydrocarbons and oxygen compounds.It takes in account the nonlinear effect of intermolecular interaction on octane number and describes the interaction intensity between different molecular families using binary interaction parameters.The results show that the mean absolute error of the model on the training set and test set of RON is 0.22 and 0.25 respectively as well as MON is 0.21 and 0.35 respectively,indicating the model’s good predictive ability.The model would be applied to the off-line optimization simulation system of gasoline blending in a refinery,and the mean absolute error of octane number prediction of the designed product was 0.24 and 0.19.

关 键 词：辛烷值预测 分子组成 交互参数 全局优化 汽油调和 

分 类 号：TE622[石油与天然气工程—油气加工工程]