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Investigation of Six Imidazolium-Based Ionic Liquids as Thermo-Kinetic Inhibitors for Methane Hydrate by Molecular Dynamics Simulation

عنوان مقاله: Investigation of Six Imidazolium-Based Ionic Liquids as Thermo-Kinetic Inhibitors for Methane Hydrate by Molecular Dynamics Simulation
شناسه ملی مقاله: NICGH02_021
منتشر شده در دومین همایش ملی هیدرات گازی ایران در سال 1392
مشخصات نویسندگان مقاله:

Mohammad Ebrahim Haji Nasrollah - Department of Chemical and Petroleum Engineering, Sharif University of Technology, Azadi Ave., Tehran,
Bagher Abareshi - Department of Chemical and Petroleum Engineering, Sharif University of Technology, Azadi Ave., Tehran
Cyrus Ghotbi - Department of Chemical and Petroleum Engineering, Sharif University of Technology, Azadi Ave., Tehran,
Vahid Taghikhani - Department of Chemical and Petroleum Engineering, Sharif University of Technology, Azadi Ave., Tehran,

خلاصه مقاله:
The thermo-kinetic inhibition mechanism of six imidazolium-based ionic liquids (ILs) on methane clathrate hydrate formation and growth is studied in this work using classical molecular dynamics (MD) simulation. The ionic liquids investigated include 1-(2,3-dihydroxypropyl)-3-methylimidazoliumbis(fluorosulfonyl)imide ([C3(OH)2mim][f2N]), 1-(2-hydroxyethyl)-3-methylimidazolium bis(fluorosulfonyl)imide ([C2OHmim][f2N]), 1-ethyl-3-methylimidazolium tetrafluoroborate ([C2mim][BF4]), 1-butyl-3-methylimidazolium tetrafluoroborate ([C4mim][BF4]), 1-butyl-3-methylimidazolium acetate ([C4mim][OAc]) and 1-ethyl-3-methylimidazolium ethylsulfate ([C2mim][EtSO4]). Simulations showed that [C2OHmim][f2N] and [C3(OH)2mim][f2N] are strongly hydrated compared to other ILs because of hydrogen bonding between OH groups of the cation and water molecules. They also exhibit high diffusion rates towards crystal surface and bond to it through strong intermolecular interactions. As a result, these two ILs are stronger thermo-kinetic inhibitors for formation and growth of methane hydrates compared to other ILs studied in this work as well as conventional inhibitors like methanol and NaCl. The simulations also revealed that cations of [C3(OH)2mim][f2N] and [C2OHmim][f2N] show that the presence of ions near the hydrate crystal causes hindrance for water and guest molecules adsorbing on the hydrate surface, which inhibits the growth of hydrate crystals. In addition, it is shown that [C3(OH)2mim][f2N] and [C2OHmim][f2N] are more likely to inhibit hydrate formation.

کلمات کلیدی:
methane hydrate, molecular dynamics simulation, ionic liquid, kinetic inhibitor, thermodynamic inhibitor

صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/212984/