Molecular dynamics screening for new kinetic inhibitors of methane hydrate

Autor:	P. Mark Rodger, Paul A. Oluwunmi, Aaron R. Finney
Rok vydání:	2015
Předmět:	chemistry.chemical_compound Molecular dynamics Chemical engineering Chemistry Organic Chemistry Clathrate hydrate Nucleation Organic chemistry General Chemistry Kinetic energy Hydrate Catalysis Methane
Zdroj:	Canadian Journal of Chemistry. 93:1043-1049
ISSN:	1480-3291 0008-4042
DOI:	10.1139/cjc-2015-0003
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::811c64a4e2f9d5854785fcddbfeab27e https://doi.org/10.1139/cjc-2015-0003 Zobrazit plný text záznamu Plný text ve formátu PDF