Petroleum Science >2022, lssue 1: - DOI: https://doi.org/10.1016/j.petsci.2021.10.020
Hydrogen solubility prediction for diesel molecules based on a modified Henry equation Open Access
文章信息
作者：Run Guo, Xiang Bai, Yang Lu, Lin-Zhou Zhang, Xing-Ying Lan, Zhen-Tao Chen, Quan Shi, Suo-Qi Zhao,
作者单位：
投稿时间：
引用方式：Run Guo, Xiang Bai, Yang Lu, Lin-Zhou Zhang, Xing-Ying Lan, Zhen-Tao Chen, Quan Shi, Suo-Qi Zhao, Hydrogen solubility prediction for diesel molecules based on a modified Henry equation, Petroleum Science, Volume 19, Issue 1, 2022, Pages 363-374, https://doi.org/10.1016/j.petsci.2021.10.020.
文章摘要
Abstract
Diesel hydrotreatment removes heteroatoms and polycyclic aromatics in diesel in the presence of high-pressure hydrogen gas. The hydrogen solubility is the basis for hydrogen consumption prediction and process design/optimization. In the presented study, we established a method to predict the hydrogen solubility of diesel molecules and mixture. A modified Henry equation was proposed to illustrate the hydrogen solubility variation among the temperature and pressure. The parameters of the modified Henry equation for typical molecules were regressed from literature data. Then we established an empirical correlation between the parameter and the structure and property of molecules. The method was then combined with a molecular-level compositional model to accurately predict the hydrogen solubility in diesel, illustrating the validity of the method.
Diesel hydrotreatment removes heteroatoms and polycyclic aromatics in diesel in the presence of high-pressure hydrogen gas. The hydrogen solubility is the basis for hydrogen consumption prediction and process design/optimization. In the presented study, we established a method to predict the hydrogen solubility of diesel molecules and mixture. A modified Henry equation was proposed to illustrate the hydrogen solubility variation among the temperature and pressure. The parameters of the modified Henry equation for typical molecules were regressed from literature data. Then we established an empirical correlation between the parameter and the structure and property of molecules. The method was then combined with a molecular-level compositional model to accurately predict the hydrogen solubility in diesel, illustrating the validity of the method.
关键词
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Diesel hydrotreatment; Hydrogen solubility; Modified henry equation; Molecular-level compositional model