Molecular dynamics screening for new kinetic inhibitors of methane hydrate

• Published in: Canadian Journal of Chemistry
• Main Authors: Oluwunmi, Paul A., Finney, Aaron R., Rodger, P. Mark
• Format: Article in Journal/Newspaper
• Language: English
• Published: Canadian Science Publishing 2015
• Subjects: Methane hydrate
• Online Access: http://dx.doi.org/10.1139/cjc-2015-0003; http://www.nrcresearchpress.com/doi/full-xml/10.1139/cjc-2015-0003; http://www.nrcresearchpress.com/doi/pdf/10.1139/cjc-2015-0003

The development of polymeric and oligomeric chemical additives that can control the nucleation and growth of gas hydrates remains a topic of major research interest, with important implications for energy security and the environment. In this paper we present a molecular dynamics study of eight different oligomeric compounds that have been proposed as potential kinetic inhibitors for methane hydrate. The results show that statistically significant variations in hydrate formation, induced by the chemical additive, can be observed within a relatively modest series of molecular dynamics simulations, thus opening the way for computational screening for optimal additives to control hydrate formation. One amino acid oligomer, asparagine, was found to be more active than a number of synthetic inhibitors, including PVCap.