关键词: 结构导向集总, 分子组成模拟, 结构参数, 模拟退火算法

Abstract: The composition information of residue is critically important to the selection of heavy oil cracking process. Due to complex composition of residue, it is difficult to describe the composition of residue by traditional method at the molecular level. Based on the Structure Oriented Lumping (SOL) method, 21 structure units (metal structural groups, hydrocarbon groups and heteroatom groups) and totally 2 791 kinds of typical molecular structural vector were built to describe the molecular composition of residue. This paper built a molecular composition calculating matrix of residue calculated by simulated annealing algorithm, which makes the hydrocarbon composition information and the calculated average molecular structure parameters in conformity with the instrument measurements. The results show that simulated values of residual properties such as CCR, density and structural parameters (fA, CA) are in good coincident with experimental values. This model, based on SOL could be used for quantitative description of other residual composition at molecular level.

Key words: structure oriented lumping, molecular composition simulation, structural parameters, simulated annealing algorithm