Ranking Anti-Agglomerant Efficiency for Gas Hydrates Through Molecular Dynamic Simulations

Abstract Computational and experimental methods were employed to assess the capacity of four surfactant molecules to inhibit the agglomeration of sII hydrate particles. Using both steered and non-steered Molecular Dynamics (MD), the coalescence process of a hydrate slab and a water droplet, both covered with surfactant molecules, was computationally simulated. The experimental assessment was based on rocking cell measurements, determining the minimum effective dose necessary to inhibit agglomeration. Overall, the performance ranking obtained by the simulations and the experimental measurements agreed very well. Moreover, the simulations gave additional insights that are not directly accessible via experiments, such as an analysis of the mass density profiles or the orientations of the surfactant tails. The possibility to perform systematic computational high-throughput screenings of many molecules allows an efficient funnel approach for molecular optimization and customization.