Molecular reconstruction model of vacuum gas oil based on molecular structural distribution
Accurate prediction of reconstructed molecular fractions provides foundational data for constructing reaction kinetics models and simulating actual refining processes.And this contributes to enhance raw material utilization and product quality.Available molecular reconstruction models have paid more attention to the simulation accuracy of bulk properties rather than molecular composition.The reconstructed molecular library was moderately complex and well-organized by superposing core structures and homologous sequences.The molecular structural distribution patterns were studied.Constrains on molecular compositions were added and the molecular reconstruction model of oil composition based on molecular structural distribution was proposed.Vacuum gas oil molecular library was reconstructed with the reference of models that only focused on bulk properties.The reconstructed molecular structures and fractions were closer to actual oil,and the relative error of bulk properties was 1.08％.The results showed that the constrains of molecular structural distribution patterns could improve the simulation accuracy of molecular composition with little bulk properties error.
molecular simulationmodeloptimizationmolecular reconstructionhomologous seriesvacuum gas oil
国家科技期刊平台
NSTL
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