六种咪唑类离子液体热动力学抑制甲烷水合物的分子动力学模拟研究
Investigation of Six Imidazolium-Based Ionic Liquids as Thermo-Kinetic Inhibitors for Methane Hydrate by Molecular Dynamics Simulation
摘要：
采用经典分子动力学模拟方法研究了6种咪唑类离子液体对甲烷笼形水合物生成和生长的热动力学抑制机理。所研究的离子液体包括1-（2，3-二羟丙基）-3-甲基咪唑双（氟磺酰基）酰亚胺（[C3（OH）2 mim][f2 N]），1-（2-羟乙基）-3-甲基咪唑鎓双氟磺酰亚胺（[C2 OHmim][f2 N]），1-乙基-3-甲基咪唑四氟硼酸盐（[C2mim][BF 4]）、1-丁基-3-甲基咪唑四氟硼酸盐（[C4 mim][BF 4]）、1-丁基-3-甲基咪唑乙酸盐（[C4 mim][OAc]）和1-乙基-3-甲基咪唑乙基硫酸盐（[C2mim][EtSO 4]）。模拟结果表明，[C2 OHmim][f2 N]和[C3（OH）2 mim][f2 N]与其他离子液体相比，由于阳离子的OH基团与水分子之间的氢键作用，因此具有强烈的水合作用。它们还表现出向晶体表面的高扩散速率，并通过强的分子间相互作用与晶体表面结合。因此，与本工作中研究的其他离子液体以及甲醇和氯化钠等传统抑制剂相比，这两种离子液体是更强的甲烷水合物形成和生长的热动力学抑制剂。模拟结果还表明，[C3（OH）2 mim][f2 N]和[C2 OHmim][f2 N]等阳离子的存在阻碍了水和客体分子在水合物表面的吸附，从而抑制了水合物晶体的生长。此外，还表明[C3（OH）2 mim][f2 N]和[C2 OHmim][f2 N]更可能抑制水合物的形成。
英文摘要：
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.
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