A mini-review of ReaxFF molecular simulation in the heavy oil enhancing oil recovery: Development, challenges and prospects

Abstract

Heavy oil plays a vital role in unconventional oil resources, receiving increasing attention. Owing to the high viscosity and high density, the complex components from heavy oil such as asphaltene and resin faces significant challenges in enhanced oil rate. ReaxFF molecular dynamic simulation (RMDS) as a powerful tool to reveal the chemical reaction process at the atomic scale has demonstrated great potential in the research of the mechanism of enhanced oil recovery (EOR) for heavy oil. This review systematically summarizes the application of RMDS in enhanced heavy oil recovery. The basic theory of the ReaxFF force field and the development of its force field parameters suitable for heavy oil simulation were introduced. The applications of RMDS in heavy oil structure and aggregation, thermal pyrolysis and catalytic mechanisms, as well as in situ combustion and oxidation were presented. The challenges of RMDS are mainly the accuracy and universality of force field parameters, limitations of simulation time and space scales, and the construction of the real heavy oil complex models. In the future, by combining machine learning potential functions, RMDS is expected to transform from an advanced tool into a key force for promoting breakthroughs in enhanced heavy oil recovery technology.

Document Type: Invited review

Cited as: Zhang, L., Fu, J., Dong, M., Yu, W., Sun, S. A mini-review of ReaxFF molecular simulation in the heavy oil enhancing oil recovery: Development, challenges and prospects. Computational Energy Science, 2025, 2(2): 18-23. https://doi.org/10.46690/compes.2025.02.02

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