(431c) Multi-Scale Simulations Relevant for Hydrates Management

Many academic computational studies are conducted on homogeneous, perfect systems; when heterogeneous systems are studied, atomically flat idealized surfaces are often modeled. However, most practical systems show surfaces that are chemically heterogeneous and atomically rough. How can we extrapolate the simulation results to provide useful insights for applications? In this presentation some examples from our recent research will be presented, together with their possible applications in the materials and energy sector.

Focus will be on the formation of clathrate hydrates in oil & gas pipelines, which could block and sometimes rupture the pipelines. We studied molecularly thin films of surfactants adsorbed on methane hydrates. In some cases, we observed a ‘frozen interface’. Interestingly, the surfactants that showed such structure seem to be effective in preventing the formation of hydrate plugs, as shown by experiments. We then conducted a variety of simulations to uncover interfacial properties of hydrate systems that could be relevant for flow assurance. As an example, we were able to correlate the molecular properties of surfactants to their ability to prevent the formation of hydrate plugs, and we achieved excellent agreement with experiments conducted with the micro mechanical force apparatus by our collaborators at the Colorado School of Mines (i.e., the group led by Prof. Carolyn Koh).

Are these results just nice pictures, or could they help trigger innovations, e.g., in materials discovery? To build a bridge towards application, we are using molecular simulation results to parameterize a stochastic model for hydrate growth, which is being developed in collaboration with Dr Michail Stamatakis of University College London.