Molecular reconstruction of crude oil and simulation of distillation processes: An approach based on predefined molecules

Utilizing molecular management is a robust method for tackling the obstacles presented during the worldwide energy shift and for streamlining the utilization of crude oil resources. A fundamental component of this management technique is molecular reconstruction technology. In this study, a molecular model of crude oil is constructed using 151 deterministic molecules and artificially constructed molecules with average structures. To establish the molecular property matrix, the group contribution method and molecular dynamics simulations are employed to compute the molecular properties. An optimization algorithm is then employed to convert true boiling point profiles, SARA (Saturate, Aromatic, Resin, and Asphaltene) contents, and API of crude oils into detailed molecular content distributions. These distributions, alongside the actual boiling point curve data, are integrated into chemical process simulation software to model the distillation process of the crude oil. Notably, the molecular weights and mass densities of the process outlet streams derived from these two calculations are generally in good agreement.