摘要
利用定量构效关系(QSAR)研究方法,从反映柴油结晶过程能量变化的参数中,筛选出其中对低温流动改进剂(CFI)降滤性能影响最关键的能量参数E_(inter-CFI)和E_(ads-C18(111)),并构建了描述E_(inter-CFI)、E_(ads-C18(111))与CFI降滤性能关系的方程。用同样方法筛选了对E_(inter-CFI)和E_(ads-C18(111))影响最关键的CFI分子结构特征参数,并分别构建了CFI分子结构特征参数与E_(inter-CFI)和E_(ads-C18(111))的关系方程。通过对方程的分析,详细阐述了E_(inter-CFI)和E_(ads-C18(111))影响降滤性能的内在机制,并详述了CFI分子的关键结构因素对柴油中蜡晶的生长形貌可能产生的影响,以及这些影响与降滤性能之间的关系。
Using the research method of quantitative structure-activity relationship （QSAR）, the key energy parameters associated with the crystallization process of diesel, Einter-CFI and Eads-C18（111）, were selected out. The equation describing the relationship between Einter-CFI, Eads-C18（111） and the performance of reducing cold filter plugging point （CFPP） were built. In the same way, associated with Einter-CFI and Eads-C18（111） were also screened out, and built the equation describing the relationship between the key molecular structure characteristic parameters and inter-CFI, Eads-C18（111）. By analyzing the meaning of the equations, the intrinsic mechanism about the effect of inter-CFIl and Eads-C18（111） Oil the performance of reducing CFPP was elaborated. The equations also can give detailed explanation about the effect of the key molecular structure characteristic parameters on the growth morphology of diesel wax crystal and the relationship of the effect and the performance of reducing CFPP.
出处
《计算机与应用化学》
CAS
2015年第1期47-52,共6页
Computers and Applied Chemistry
基金
中国石化基础研究项目(S111041)
