Simulation research on molecular-level overall petroleum refining process based on structure-oriented lumping

A simulation approach at the molecular-level was developed to model the complete refining process employing structure-oriented lumping techniques. The initial composition analysis was conducted using a molecular composition database and relevant crude oil evaluation data. Subsequently, molecular-level models were developed for each processing unit. Ultimately, comprehensive molecular-level refining models can be developed. Using this approach, a molecular-level model for Refinery A was designed that incorporates 12 refining units and 182 reaction rules. The model processed 8,030 molecules as feedstock, simulating 46,443 reactions involving 24,380 molecules. The total run-time was 42 min. Product yield deviated by less than 5 wt.% from expected values, and product properties closely matched actual measurements. In addition, models for Refineries B and C were subsequently developed. The proposed method demonstrated exceptional universality, and the developed models exhibited controllable runtime. The calculated and actual product yields and properties showed acceptable deviations.