基于石油分子工程和分子管理理念的“智慧化”炼厂成为石化行业必然的发展趋势。石油分子工程的核心是揭示石油分子组成、构建物性预测和反应转化模型；而分子管理是在技术层面将基础理论应用于生产过程。本项目涉及的关键科学问题有：原油全组分分子组成表征、复杂体系分子组成与宏观性质的构效关系、原油分子层次工艺过程模型构建。项目将以中海油加工的海洋原油为主要研究对象，开发面向原油全组分分子组成的分析方法，深入认识石油的分子组成，形成性质及分子组成数据库。构建原油分子集并开发基于分子组成的性质预测及原油调合模型，设计复杂分子体系热力学计算方法，开发分子组成层面的原油蒸馏过程优化模型。集成项目组十余年的基础研究成果，在石油分子组成分析和模型化方面实现突破，建立分析方法和软件开发基础平台，引导分子工程和分子管理的研究模式。研究结果将对炼油工艺优化和开发具有重要的指导作用。

“Molecular engineering” or “molecular management” is a growing philosophy in the field of petrochemicals. The development of molecular management techniqes has been an inevitable trend for petroleum refining industry. This project will develop analytical methods to have an in-depth understanding of the molecular composition of crude oil, conduct a detailed analysis of the feeds processed by the China National Offshore Oil Corporation (CNOOC), and form a database of their properties and molecular composition. Model molecules will be constructed according to the experimental results and used to develop the blending model of crude oil based on the molecular composition. The thermodynamic calculation method of complex molecular system will be designed to develop the optimization model of crude oil distillation process at the molecular level. The project will integrate technical progress in the past decade of our group, make breakthroughs in the analysis and modeling of petroleum molecular composition, establish the basic platform of analytical methods and software development, and guide the research mode of molecular engineering and molecular management. The results will not only play an important guiding role in refining process development, but also promote the understanding of petroleum genesis and evolution process in petroleum geochemistry research, explain the phase state and interface behavior in the process of petroleum development, storage and transportation, and provide reliable theoretical basis for the comprehensive utilization of the petroleum resource.