Journal
CANADIAN JOURNAL OF CHEMISTRY
Volume 93, Issue 9, Pages 1043-1049Publisher
CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS
DOI: 10.1139/cjc-2015-0003
Keywords
methane hydrate; gas hydrates; clathrates; molecular dynamics; kinetic inhibitors; nucleation
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Funding
- MidPlus Regional Centre of Excellence for Computational Science, Engineering and Mathematics under EPSRC [EP/K000128/1]
- EPSRC [EP/K000128/1, EP/K000233/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/K000233/1, EP/K000128/1] Funding Source: researchfish
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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.
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