Abstract

Results from calculating the thermochemical properties of molecules and the thermodynamic characteristics of vacuum distillate hydrotreatment reactions by quantum-chemical methods are presented. A mathematical hydrotreatment model is developed on the basis of a formalized scheme of reactions for hydrocarbons. The developed kinetic model is used in numerical studies to estimate the effect of the feedstock composition on the residual content of heteroatomic compounds in the vacuum gasoil hydrotreatment product, the effect of the temperature on the content of aromatic hydrocarbons, nitrogen, and sulfur in the hydrotreatment product, and flow rate of the hydrogen-containing gas on the content of sulfur and hydrogen sulfide in hydrotreated vacuum gasoil.

中文翻译：

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柴油减压加氢处理的数学模型

摘要

给出了通过量子化学方法计算分子热化学性质和减压馏分油加氢处理反应的热力学特性的结果。数学加氢处理模型是在烃类反应的形式化方案的基础上开发的。所开发的动力学模型用于数值研究，以估计原料组成对减压柴油加氢处理产品中杂原子化合物残留含量的影响，以及温度对加氢处理中芳烃、氮和硫含量的影响产品和含氢气体流量对加氢减压瓦斯油中硫和硫化氢含量的影响。