化工进展2024，Vol.43Issue(z1)：71-76,6.DOI:10.16085/j.issn.1000-6613.2024-1241
基于分子结构分布的减压蜡油分子重构模型
Molecular reconstruction model of vacuum gas oil based on molecular structural distribution
陶一 1张晨 1胡益炯 2邱彤1
作者信息
- 1. 清华大学化学工程系,北京 100084
- 2. 中国石油规划总院,北京 100083
- 折叠
摘要
Abstract
Accurate prediction of reconstructed molecular fractions provides foundational data for constructing reaction kinetics models and simulating actual refining processes.And this contributes to enhance raw material utilization and product quality.Available molecular reconstruction models have paid more attention to the simulation accuracy of bulk properties rather than molecular composition.The reconstructed molecular library was moderately complex and well-organized by superposing core structures and homologous sequences.The molecular structural distribution patterns were studied.Constrains on molecular compositions were added and the molecular reconstruction model of oil composition based on molecular structural distribution was proposed.Vacuum gas oil molecular library was reconstructed with the reference of models that only focused on bulk properties.The reconstructed molecular structures and fractions were closer to actual oil,and the relative error of bulk properties was 1.08％.The results showed that the constrains of molecular structural distribution patterns could improve the simulation accuracy of molecular composition with little bulk properties error.关键词
分子模拟/模型/优化/分子重构/同源序列/减压蜡油Key words
molecular simulation/model/optimization/molecular reconstruction/homologous series/vacuum gas oil分类
能源科技引用本文复制引用
陶一,张晨,胡益炯,邱彤..基于分子结构分布的减压蜡油分子重构模型[J].化工进展,2024,43(z1):71-76,6.
