Molecular Simulation Applied to the Prevention of Problems Caused by Natural Gas Hydrate Formation: A Systematic Review

Natural gas plays a relevant role in the global energy landscape, standing out as one of the cleanest fossil fuels. Among its unconventional resources, gas hydrates represent a non-conventional resource whose estimated reserves exceed those of known conventional resources. However, before being exploited as an energy alternative, gas hydrates pose significant operational challenges, as their formation in oil and gas production pipelines can lead to severe risks and blockages. In this context, Molecular Simulation emerges as a promising computational tool, capable of safely investigating the mechanisms of gas hydrate formation and mitigation, complementing laboratory experiments, either through dissociation or inhibition processes. Recent studies indicate that this technique enables the understanding of the action of thermodynamic, kinetic, and anti-agglomerant inhibitors, as well as the mechanisms that favor hydrate formation or decomposition. Therefore, this systematic review, conducted using the ProKnow-C method, aimed to synthesize advances in the application of Molecular Simulation to the study of gas hydrates and to identify research gaps in this field. The results indicate that, although the technique proves to be powerful in understanding formation and inhibition processes, challenges still limit its full applicability. Discrepancies among water force-field models, variations in nucleation mechanisms, and the complexity involved in evaluating the performance of combined inhibitors highlight the need for methodological improvements. These aspects point to an expanding research field in which advances in computational simulations may provide new pathways for the efficient control of gas hydrates in the natural gas industry.