期刊
CANADIAN JOURNAL OF CHEMISTRY
卷 93, 期 9, 页码 1043-1049出版社
CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS
DOI: 10.1139/cjc-2015-0003
关键词
methane hydrate; gas hydrates; clathrates; molecular dynamics; kinetic inhibitors; nucleation
资金
- 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
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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