摘要
通过对多种渣油及其SCFE窄馏分平均分子的分子连接性指数与物理化学特性关系的研究发现 ,分子连接性指数可以较好地表征同一种渣油的SCFE窄馏分的物理化学特性 ,但对不同种渣油的SCFE窄馏分差异巨大 .加入H/C比对其进行修正 ,得到修正后的分子连接性指数KM 可以很好地预测不同渣油各种物理化学特性 ,实现分子连接性指数法渣油特征化 ,这也为分子连接性指数法在煤。
Molecular structural characterization of the SCFE narrow-cuts of various residua was made by using molecular connectivity index (MCI) method in order to predict their physical properties and chemical reactivity. First-order MCI 1X was calculated for hundreds of SCFE narrow-cuts and correlated with their physical properties.The MCI 1X of SCFE narrow-cuts correlated very well with their physical properties for a given residue. The predicted physical properties of the SCFE narrow-cuts from various residua varied dramatically although they had the same MCI 1X.Apparently only the carbon atoms in the molecular skeletons are considered for calculating MCI. The existence of hydrogen atoms and their effects on the molecular structure and properties are neglected. Subsequently,the MCI was modified by integrating the atomic ratio of hydrogen to carbon (H/C) into the MCI to characterize the SCFE narrow-cuts of vacuum residua appropriately. A modified MCI K M was proposed by combining H/C and 1X. The quantitative structure property relation (QSPR) derived from the modified MCI K M and residue properties was developed to predict the physical properties and chemical reactivity appropriately. This MCI method was applied to the residue characterization successfully.
出处
《化工学报》
EI
CAS
CSCD
北大核心
2003年第12期1702-1707,共6页
CIESC Journal
关键词
渣油特征化分子连接性指数氢碳原子比SCFE窄馏分物理化学特性
residua characterization, molecular connectivity index, atomic ratio of hydrogen to carbon, SCFE narrow-cuts, physical-chemical properties
