柴油十六烷值改进剂的理论研究  

Theoretical study on the diesel fuel cetane improver

作　　者：曾秀琳[1,2] 李敏[2] 居学海[2] 

机构地区：[1]淮南师范学院化学与化工系,安徽淮南232001 [2]南京理工大学化工学院,江苏南京210094

出　　处：《化学研究与应用》2014年第4期556-560,共5页Chemical Research and Application

基　　金：国家自然科学基金项目(21101070)资助

摘　　要：采用B3LYP/6-311++G**的方法对多种典型的柴油十六烷值(CN)改进剂进行了理论研究。求得硝基芳香族、硝酸酯和过氧化物3类改进剂的键裂解能。计算结果表明硝基萘、硝基苯、硝酸正丁酯和硝酸正戊酯的键裂解能太大,改进效果不明显。由相同实验条件获得的柴油CN改进值(ΔCN)结合键裂解能分析可知,随着柴油十六烷值改进剂的键裂解能的减小,ΔCN值会变大。因此,键裂解能可作为柴油十六烷值改进剂性能的重要判据。Calculations were performed for a series of the typical diesel fuel cetane improver using B3LYP functional with 6-311＋＋G^＊＊basis set. The bond dissociation energy（ BDE） values of aromatic nitro compounds,nitrates,and peroxides were obtained. The calculated results show that the BDEs of nitrobenzene,nitronaphthalene,n-butyl nitrate and n-pentanol nitrate are so high that their cetane improving effects are minor. Analysis of BDEs and cetane number improving values（ΔCN） from the same experimental condi-tions indicates that theΔCN value increases when the BDE of cetane number improver decreases. Therefore,the BDE values can be used as an important criterion for the performance of a cetane number improver.

关 键 词：十六烷值改进剂 硝酸酯 密度泛函理论 键裂解能 

分 类 号：O642.1[理学—物理化学]