Inhibition Mechanism of EMIM-Cl to Methane Gas Hydrate by Molecular Dynamics Simulation
Deep-water gas well testing is a key technology for obtaining reservoir production and physical property parameters. However, gas hydrates could easily form and cause blockage in the low-temperature and high-pressure environment on the seafloor. Therefore, it is extremely important to inhibit hydrat...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-10-01
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| Series: | Energies |
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| Online Access: | https://www.mdpi.com/1996-1073/15/21/7928 |
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| author | Guizhen Xin Na Xu Hongwei Li Faling Yin Yaqiang Qi Shaoqiang Li Xinyao Su Ye Chen Baojiang Sun |
| author_facet | Guizhen Xin Na Xu Hongwei Li Faling Yin Yaqiang Qi Shaoqiang Li Xinyao Su Ye Chen Baojiang Sun |
| author_sort | Guizhen Xin |
| collection | DOAJ |
| description | Deep-water gas well testing is a key technology for obtaining reservoir production and physical property parameters. However, gas hydrates could easily form and cause blockage in the low-temperature and high-pressure environment on the seafloor. Therefore, it is extremely important to inhibit hydrate growth in deep-water operations. Ionic liquid is a type of hydrate inhibitor with both thermodynamic and kinetic effects. However, its intrinsic inhibiting mechanism is still unclear. By using molecular dynamics simulation, the growth process of methane hydrate in the 1-ethyl-3-methylimidazole chloride (EMIM-Cl)-containing system at the pressure of 15 MPa and temperature of 273.15 K was studied. The system energy and angular order parameters (AOP) were extracted as the evaluation indicators. It was found that the time for the complete growth of methane hydrate in the EMIM-Cl-containing system was about 10 ns, longer than that in the pure water, indicating that EMIM-Cl showed an obvious inhibition effect to hydrate growth. The results also implied that the joint action of hydrogen bond and steric hindrance might be the inhibition mechanism of EMIM-Cl. Some six-membered rings in hydrate crystal large cage structures evolved from five-membered rings under the effect of EMIM, which partly contributed to the delay of hydrate formation. |
| first_indexed | 2024-03-09T19:07:21Z |
| format | Article |
| id | doaj.art-58b0e978fd71431581e3d4b13ccab9fe |
| institution | Directory Open Access Journal |
| issn | 1996-1073 |
| language | English |
| last_indexed | 2024-03-09T19:07:21Z |
| publishDate | 2022-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Energies |
| spelling | doaj.art-58b0e978fd71431581e3d4b13ccab9fe2023-11-24T04:29:02ZengMDPI AGEnergies1996-10732022-10-011521792810.3390/en15217928Inhibition Mechanism of EMIM-Cl to Methane Gas Hydrate by Molecular Dynamics SimulationGuizhen Xin0Na Xu1Hongwei Li2Faling Yin3Yaqiang Qi4Shaoqiang Li5Xinyao Su6Ye Chen7Baojiang Sun8School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, ChinaSchool of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, ChinaSchool of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, ChinaSchool of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, ChinaSchool of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, ChinaSchool of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, ChinaSchool of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, ChinaSchool of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, ChinaSchool of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, ChinaDeep-water gas well testing is a key technology for obtaining reservoir production and physical property parameters. However, gas hydrates could easily form and cause blockage in the low-temperature and high-pressure environment on the seafloor. Therefore, it is extremely important to inhibit hydrate growth in deep-water operations. Ionic liquid is a type of hydrate inhibitor with both thermodynamic and kinetic effects. However, its intrinsic inhibiting mechanism is still unclear. By using molecular dynamics simulation, the growth process of methane hydrate in the 1-ethyl-3-methylimidazole chloride (EMIM-Cl)-containing system at the pressure of 15 MPa and temperature of 273.15 K was studied. The system energy and angular order parameters (AOP) were extracted as the evaluation indicators. It was found that the time for the complete growth of methane hydrate in the EMIM-Cl-containing system was about 10 ns, longer than that in the pure water, indicating that EMIM-Cl showed an obvious inhibition effect to hydrate growth. The results also implied that the joint action of hydrogen bond and steric hindrance might be the inhibition mechanism of EMIM-Cl. Some six-membered rings in hydrate crystal large cage structures evolved from five-membered rings under the effect of EMIM, which partly contributed to the delay of hydrate formation.https://www.mdpi.com/1996-1073/15/21/7928gas hydrateEMIM-Clmolecular dynamics simulationhydrogen bondingsteric hindrance |
| spellingShingle | Guizhen Xin Na Xu Hongwei Li Faling Yin Yaqiang Qi Shaoqiang Li Xinyao Su Ye Chen Baojiang Sun Inhibition Mechanism of EMIM-Cl to Methane Gas Hydrate by Molecular Dynamics Simulation Energies gas hydrate EMIM-Cl molecular dynamics simulation hydrogen bonding steric hindrance |
| title | Inhibition Mechanism of EMIM-Cl to Methane Gas Hydrate by Molecular Dynamics Simulation |
| title_full | Inhibition Mechanism of EMIM-Cl to Methane Gas Hydrate by Molecular Dynamics Simulation |
| title_fullStr | Inhibition Mechanism of EMIM-Cl to Methane Gas Hydrate by Molecular Dynamics Simulation |
| title_full_unstemmed | Inhibition Mechanism of EMIM-Cl to Methane Gas Hydrate by Molecular Dynamics Simulation |
| title_short | Inhibition Mechanism of EMIM-Cl to Methane Gas Hydrate by Molecular Dynamics Simulation |
| title_sort | inhibition mechanism of emim cl to methane gas hydrate by molecular dynamics simulation |
| topic | gas hydrate EMIM-Cl molecular dynamics simulation hydrogen bonding steric hindrance |
| url | https://www.mdpi.com/1996-1073/15/21/7928 |
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