Correlating Antiagglomerant Performance with Gas Hydrate Cohesion

Although inhibiting hydrate formation in hydrocarbon–water systems is paramount preventing pipe blockage hydrocarbon transport systems, the molecular mechanisms responsible for antiagglomerant (AA) performance are not completely understood. To better understand why macroscopic affected by apparently small changes AA structure, we perform dynamics simulations. We quantify cohesion energy between two gas nanoparticles dispersed liquid hydrocarbons presence of different AAs, and achieve excellent agreement against experimental data obtained at high pressure using micromechanical force apparatus. This suggests that proposed simulation approach could provide a screening method predicting, silico, new molecules designed to manage hydrates flow assurance. Our results suggest entropy free solvation combined some cases with orientation hydrate–oil interfaces, descriptors be used predict performance, should presented here reproduced other as well. These insights help speed up design AAs guide future experiments.