4.6 Article

Molecular mechanisms of Poly(N-alkyl methacrylamides)s as Kinetic hydrate inhibitors

Journal

CHEMICAL ENGINEERING SCIENCE
Volume 258, Issue -, Pages -

Publisher

PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ces.2022.117775

Keywords

Kinetic hydrate inhibitor; Reactivity; Diffusion; Adsorption; Inhibition performance

Funding

  1. National Natural Science Foun-dation of China [11974144]
  2. Natural Science Research Start-up Foundation of Recruiting Talents of Nanjing University of Posts and Telecommunications [NY221138]

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This study uses first principle calculation method to investigate the molecular mechanisms of poly(N-alkyl methacrylamides) as KHIs and reveals the impact of alkyl pendant groups on their inhibition performance.
Kinetic hydrate inhibitors (KHIs) have been used commercially to inhibit gas hydrate plugging in pipelines due to high efficiency and low dosage, and small changes in their molecular structures can significantly influence the inhibition performance, but the mechanisms by which they function remain unclear. Here, we employ the first principle calculation method to study the molecular mechanisms of poly(N-alkyl methacrylamides)s as KHIs, and to reveal the effect of alkyl pendant groups on their inhibition performance. The results show that the inhibition performance of KHIs correlates well with their reactivity such as energy gap and the charge population. KHIs can slow down the diffusive motion of water molecules, retarding the hydrate formation, but also can adsorb onto the incomplete cages of the hydrate surface, driving methane molecules. These two effects are enhanced by increasing the size of the alkyl pendant chain, leading to the better inhibition performance. (c) 2022 Elsevier Ltd. All rights reserved.

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