Molecular dynamics-based analysis of the factors influencing the CO2 replacement of methane hydrate

Journal of Molecular Graphics and Modelling - Tập 119 - Trang 108394 - 2023
Weirong Li1, Haobin Xu1, Xinle Ma1, Zhenzhen Dong1, Gang Lei2, Shihao Qian1, Xin Wei1, Xu Pan1
1Xi'an Shiyou University, Xi'an, 710065, China
2. China University of Geoscience, Wuhan, 430074, China

Tài liệu tham khảo

Zhao, 2002, Suggestions for conducting research on natural gas hydrates in China, Adv. Earth Sci., 465 Liu, 2008 Majorowicz, 2001, Gas hydrate distribution and volume in Canada, AAPG (Am. Assoc. Pet. Geol.) Bull., 85, 1211 Kvenvolden, 2001, The global occurrence of natural gas hydrates, in natural gas hydrates: occurrence, distribution, and detection, Geophys. Monograph, 124 Collett, 2002, Energy resource potential of natural gas hydrates, AAPG Bull., 86, 1971 Milkov, 2002, Economic geology of offshore gas hydrate accumulations and provinces, Mar. Petrol. Geol., 19, 1, 10.1016/S0264-8172(01)00047-2 Yuan, 2013, Methane recovery from natural gas hydrate in porous sediment using pressurized liquid CO2, Energy Convers. Manag., 67, 257, 10.1016/j.enconman.2012.11.018 Zhao, 2016, Influence of reservoir permeability on methane hydrate dissociation by depressurization, Int. J. Heat Mass Tran., 103, 265, 10.1016/j.ijheatmasstransfer.2016.05.111 Tupsakhare, 2017, An application of the results from the large-scale thermal stimulation method of methane hydrate dissociation to the field tests, Ind. Eng. Chem. Res., 56, 4588, 10.1021/acs.iecr.7b00553 Teixeira, 2018, Recovery of thermodynamic hydrate inhibitors methanol, ethanol and MEG with supersonic separators in offshore natural gas processing, J. Nat. Gas Sci. Eng., 52, 166, 10.1016/j.jngse.2018.01.038 Sun, 2018, Status and development trend of natural gas hydrate mining technology, Chem. Eng. Design Commun., 44, 55 Fan, 2007, Feasibility analysis on replacement of CH4 from hydrate sediment by CO2, Nat. Gas Geosci., 18, 4 Ohgaki, 1996, Methane exploitation by carbon dioxide from gas hydrates—phase equilibria for CO2-CH4 mixed hydrate system—, J. Chem. Eng. Jpn., 29, 478, 10.1252/jcej.29.478 Yezdimer, 2002, Determination of the gibbs free energy of gas replacement in SI clathrate hydrates by molecular simulation, J. Phys. Chem. A, 106, 7982, 10.1021/jp020795r Uchida, 2005, Kinetics and Stability of CH4-CO2 mixed gas hydrates during formation and long-term storage, ChemPhysChem, 6, 646, 10.1002/cphc.200400364 Zhou Baldwin, 2009, Using magnetic resonance imaging to monitor CH4 hydrate formation and spontaneous conversion of CH4 hydrate to CO2 hydrate in porous media, Magn. Reson. Imag., 27, 720, 10.1016/j.mri.2008.11.011 Zhang, 2017, Enhanced CH4 recovery and CO2 storage via thermal stimulation in the CH4/CO2 replacement of methane hydrate, Chem. Eng. J., 308, 40, 10.1016/j.cej.2016.09.047 Khlebnikov, 2017, A new method for the replacement of CH4 with CO2 in natural gas hydrate production, Nat. Gas. Ind. B Shi, 2020, An experimental study on improved production performance by depressurization combined with CO2-enriched air injection, Energy Fuel., 34, 7329, 10.1021/acs.energyfuels.0c00779 Sun, 2021, Pressure oscillation controlled CH4/CO2 replacement in methane hydrates: CH4 recovery, CO2 storage, and their characteristics, Chem. Eng. J. Zhou, 2015, Recovering CH4 from natural gas hydrates with the injection of CO2–N2 gas mixtures, Energy Fuel., 29, 1099, 10.1021/ef5025824 Wang, 2017, Gas production from hydrates by CH4-CO2/H2 replacement, Appl. Energy, 188, 305, 10.1016/j.apenergy.2016.12.021 Chen, 2021, Molecular dynamics simulation of NH3 as a promoter for CO2 replacement of CH4 hydrate, Chem. Eng. Oil Gas, 50, 50 Plimpton, 1995, Fast parallel algorithms for short-range molecular dynamics, J. Comput. Phys., 117, 1, 10.1006/jcph.1995.1039 Kirchner, 2004, Gas hydrate single-crystal structure analyses, J. Am. Chem. Soc., 126, 9407, 10.1021/ja049247c Jorgensen, 1996, Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids, J. Am. Chem. Soc., 118, 11225, 10.1021/ja9621760 Horn, 2004, Development of an improved four-site water model for biomolecular simulations: tip4p-ew, J. Chem. Phys., 120, 9665, 10.1063/1.1683075 Harris, 1995, Carbon dioxide's liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model, J. Phys. Chem., 99, 12021, 10.1021/j100031a034 Cao, 2001, Computation of the methane–water potential energy hypersurface via ab initio methods, J. Chem. Phys., 115, 2550, 10.1063/1.1385369 Cao, 2001, Molecular computations using robust HydrocarbonWater potentials for predicting gas hydrate phase equilibria, J. Phys. Chem. B, 105, 10950, 10.1021/jp012292b P, 1987 Qi, 2012, Experimental study of thermodynamic effects on replacement of methane hydrate by CO2, Chem. Eng. Oil Gas, 41 Kl, 2018, NH3 as simple clathrate-hydrate catalyst: experiment and theory, J. Chem. Phys., 148 Dejarnette, 2018, Ammonia found as a catalyst in rapid and efficient all-vapor clathrate hydrate formation, Sci. Light, 2018 Kollman, 1975, Theoretical studies of hydrogen-bonded dimers. Complexes involving HF, H2O, NH3, CH1, H2S, PH3, HCN, HNC, HCP, CH2NH, H2CS, H2CO, CH4, CF3, H, C2H2, C2H4, C6H6, F-and H3O+, J. Am. Chem. Soc., 97, 955, 10.1021/ja00838a001