Oil Characterization, Molecular Modeling and Process Simulation in Petroleum Research and Industry, Opportunities, Challenges and Perspectives

Abstract

Petroleum is a valuable mineral resource from which base fuels and innumerable materials are produced. Its optimized utilization requires a deeper understanding of its chemistry, that can be obtained by improved characterization and molecular modeling approaches. Since the introduction of the molecular modeling strategy in 1989 up to now the number of publications has increased exponentially, but a comprehensive review, that tracks the evolution in the development of molecular modeling, based on improved oil characterization methods, and process simulation in petroleum research and industry, has not appeared yet. For that reason 459 published studies, dedicated to the progress in petroleum characterization methods, which support the advance in molecular reconstitution, and to process simulation in petroleum refining, found in Scopus, American Chemical Society (ACS), Wiley, Springer, Taylor and Francis, MDPI, Google Scholar and others for the period 1989–2025 and the beginning of 2026, were reviewed. From virtual oil molecules used in the pioneering studies of molecular modeling the advance in the semi-quantitative characterization of petroleum enabled the molecular models of petroleum to become molecular-characterization-informed models. The advance in the optimization algorithms together with the progress of the hardware allowed 423-fold reduction in computation time, that enabled involvement of the molecular reconstruction models in refining process models and optimizing refining performance. The progress achieved in the molecular reconstitution of petroleum allows its application in crude oil selection in petroleum refining and for geochemistry studies.