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Study the Effect of Ionic Liquids on the Formation and Growth of Methane Clathrate Hydrates Using Molecular Dynamics Simulation

Haji Nasrollah, Mohammad Ebrahim | 2011

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 42576 (06)
  4. University: Sharif University of Technology
  5. Department: Chemical and Petroleum Engineering
  6. Advisor(s): hikhani, Vahid; Ghotbi, Siroos; Jalili, Amir Hossein
  7. Abstract:
  8. The formation of gas hydrates in oil and gas industries has been the subject of long-standing problems. For example, the hydrate formation may occur and block gas pipelines which can lead to safety hazards. All of these will result in catastrophic economic losses and ecological risks. Therefore, various methods were developed to mitigate the formation of gas hydrate. In many cases, the hydrate inhibition by adding kinetic and thermodynamic inhibitors to the system is the only viable option. But recently using ionic liquids as novel hydrate inhibitors and the discovery of dual function thermo-kinetic inhibitors have been studied. In this project the performance of six imidazolium-based ionic liquids ([C_3 ?(OH)?_2 mim][N(SO_2 F)_2 ] ، [C_2 OHmim][N(SO_2 F)_2 ] ، [Emim][BF_4] ، [Bmim][BF_4] ، [Bmim][CH_3 COO] ، [Emim][EtSO_4] ) as a new class of gas hydrate inhibitors has been investigated by molecular dynamics simulation. Thermodynamic and kinetic effects of these ionic liquids on formation and growth of methane hydrate crystal were investigated using two molecular dynamics simulations. In the first one we studied thermodynamic and kinetic effects of ionic liquids on methane hydrate growth. The results of simulation showed that Ions of [C_3 ?(OH)?_2 mim][N(SO_2 F)_2 ] ، [C_2 OHmim][N(SO_2 F)_2 ] are strongly hydrated compared to other ionic liquids because of hydrogen bond between OH group of the cation and water molecules. The simulations also showed cations of these two ionic liquids close to surface of hydrate crystal because of strong interactions between hydrate crystal molecules and cations of ionic liquid. The presence of solvated ions near the hydrate crystal causes a hindrance for water and guest molecules adsorbing on a hydrate surface which inhibit the growth of hydrate crystal. In the second simulation effects of ionic liquids on methane hydrate formation were investigated. The results showed that [C_3 ?(OH)?_2 mim][N(SO_2 F)_2 ] ، [C_2 OHmim][N(SO_2 F)_2 ] are more likely to inhibit hydrate formation
  9. Keywords:
  10. Molecular Dynamic Simulation ; Ionic Liquids ; Methane Hydrate

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