Multiscale Molecular Modeling Applied to the Upstream Oil & Gas Industry Challenges

This review brings an overview based on recent publications of multi-scale molecular modeling studies applied to the upstream Oil & Gas segment. These works provide suitable insights on technologies of Oil & Gas interest ranging from fluid properties under spatial confinement, and the phenomena occurring at brine-oil-rock interfaces through enhanced oil recovery processes. Within a broader phenomenological perspective, the subsurface phenomena may occur over distinct time and length scales. A suitable representation of the multiscale phenomena through molecular modeling may contribute to design optimized petrophysical processes from nano to macroscopic scales. This review covers several examples spanning from first principles calculations, molecular dynamics, mesoscopic modeling up to finite elements. At the electronic level, recent methodological advances and their corresponding implementations were essential to describe the energetics of fluid/rock interacting details accurately. Further, molecular dynamics simulations based on fully atomistic force fields taken from higher methodology resolutions, such as first principles calculations, were employed to characterize confinement interfaces, revealing the fluid structuring and interfacial properties, including the role of surfactant nanoparticles under reservoir conditions. These outputs served as modeling descriptors at mesoscale to simulate the oil displacement by fluid injection on pore network models. Finally, we discuss some perspectives and challenges, where multiscale approaches can provide suitable solutions by addressing other systems and properties of Oil & Gas industry interest. In light of multiscale molecular modeling, we propose its integration with reservoir simulators combined with machine learning techniques, and the design of nanostructured materials for further applications on the natural gas separation.