石油加工分子管理平台热力学及分离单元模块开发

doi:10.11949/0438-1157.20241423

摘要/Abstract

摘要：

石油复杂分子体系的热力学及分离过程建模是实现炼化过程分子管理的关键步骤之一。基于平台化的建模思路，设计了热力学及分离单元模块的开发架构，建立了热力学基础函数库和分离单元模型库，实现了炼化过程复杂分子体系的热力学性质计算及典型分离过程建模。为了验证模型计算的正确性，首先基于实验数据和商用流程模拟软件计算结果进行测试和对比，确认了热力学基础函数、平衡计算和闪蒸/蒸馏塔分离单元计算结果的准确性。最后，通过对分子层次柴油分离过程的机理计算，证明了所开发的平台可实现复杂分子体系的模拟，所开发的模块为石油复杂分子体系的分离过程模拟与优化提供了有效的计算工具。

关键词: 石油复杂分子体系, 分子管理, 热力学基础函数, 分离单元模型

Abstract:

The thermodynamics and separation process modeling of complex molecular systems of petroleum is one of the key steps in achieving molecular management in refining industry. Based on the platform modeling idea, this study designed the development architecture of thermodynamic and separation unit modules, established a thermodynamic basic function library and a separation unit model library, and realized the calculation of thermodynamic properties of complex molecular systems in refining processes and the modeling of typical separation processes. In order to verify the correctness of the model calculation, experimental data and commercial process simulation software calculation results were tested and compared to confirm the accuracy of thermodynamic basic functions, equilibrium relationships, flash model, and distillation column unit calculation results. Finally, through the molecular-level calculation based on mechanism model used in the diesel separation process, it was demonstrated that the developed platform can simulate complex molecular systems. The thermodynamic and separation module can provide an effective computational tool for simulating and optimizing the separation process of complex petroleum molecular systems.

Key words: complex molecular system of petroleum, molecular management, thermodynamic fundamental function, separation unit model

中图分类号:

TE 624.4

高照, 吴熙, 夏丹, 张霖宙. 石油加工分子管理平台热力学及分离单元模块开发[J]. 化工学报, 2025, 76(7): 3212-3225.

Zhao GAO, Xi WU, Dan XIA, Linzhou ZHANG. Development of thermodynamics and separation unit modules of petroleum refining molecular management platform[J]. CIESC Journal, 2025, 76(7): 3212-3225.

图/表 15

图1 热力学及分离单元模块与石油加工分子管理平台的连接

Fig.1 Connection between thermodynamics and separation unit modules and petroleum processing molecular management platform

图2 混合物逸度系数的计算程序及结果对比

Fig.2 Program and results comparison of the fugacity coefficient calculation

图3 泡点的计算程序及结果对比

Fig.3 Program and results comparison of the bubble point calculation

图4 混合物焓值的计算程序及结果对比

Fig.4 Program and results comparison of the enthalpy calculation

图5 不同体系的热力学平衡关系

Fig.5 Thermodynamic equilibrium relationships of different systems

图6 恒温恒压闪蒸模型计算流程

Fig.6 Flowchart of isothermal flash model

图7 多平衡级蒸馏塔过程模型计算流程

Fig.7 Flowchart of multi-stage distillation column model

图8 简单体系闪蒸模型计算结果对比

Fig.8 Results comparison calculated by flash model for a simple system

图9 简单体系蒸馏塔模型计算结果对比

Fig.9 Results comparison calculated by distillation model for a simple system

图10 简单体系蒸馏塔模型计算塔板参数结果对比

Fig.10 Comparison of stage parameters results calculated by distillation model for a simple system

图11 直馏柴油分子组成模型构建流程及结果

Fig.11 Flowchart and results of molecular composition model construction for a straight-run diesel

表1 柴油宏观性质的实验值及计算值

Table 1 Experimental and calculated values of bulk properties of diesel

性质	实验值	计算值
密度（20℃）/(g/ml)	0.8341	0.8354
碳元素含量/%(质量分数)	86.97	86.97
氢元素含量/%(质量分数)	12.97	12.97
硫元素含量/%(质量分数)	5.50×10^-2	5.51×10^-2
氮元素含量/%(质量分数)	2.80×10^-3	2.79×10^-3

图12 直馏柴油闪蒸模型计算结果

Fig.12 Results calculated by flash model for a straight-run diesel

图13 直馏柴油蒸馏塔模型计算结果

Fig.13 Results calculated by distillation model for a straight-run diesel

图14 直馏柴油蒸馏塔模型计算塔板参数结果

Fig.14 Results of stage parameters results calculated by distillation model for a straight-run diesel

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