Molecular Dynamics Simulation of the Three-Phase Equilibrium Line of CO2 Hydrate with OPC Water Model
文献类型：期刊论文
| 作者 | Hao, Xiluo1,3; Li, Chengfeng1,3; Meng, Qingguo1,3; Sun, Jianye1,3; Huang, Li1,3; Bu, Qingtao1,3; Li, Congying2,3 |
| 刊名 | ACS OMEGA
 |
| 出版日期 | 2023-10-10 |
| 页码 | 8 |
| ISSN号 | 2470-1343 |
| DOI | 10.1021/acsomega.3c05673 |
| 通讯作者 | Li, Congying(licongying@qdio.ac.cn) |
| 英文摘要 | The three-phase coexistence line of the CO2 hydrate was determined using molecular dynamics (MD) simulations. By using the classical and modified Lorentz-Berthelot (LB) parameters, the simulations were carried out at 10 different pressures from 3 to 500 MPa. For the OPC water model, simulations with the classic and the modified LB parameters both showed negative deviations from the experimental values. For the TIP4P/Ice water model, good agreement with experimental equilibrium data can be achieved when the LB parameter is adjusted based on the solubility of CO2 in water. Our results also show that the influence of the water model on the equilibrium prediction is much larger than the CO2 model. Current simulations indicated that the H2O-H2O and H2O-CO2 cross-interactions' parameters might contribute equally to the accurate prediction of T-3. According to our simulations, the prediction of T-3 values showed relatively higher accuracy while using the combination of TIP4P/Ice water and EPM2 CO2 with modified LB parameter. Furthermore, varied chi values are recommended for accurate T-3 estimation over a wide pressure range. The knowledge obtained in this study will be helpful for further accurate MD simulation of the process of CO2/CH4 replacement. |
| WOS关键词 | METHANE HYDRATE ; CARBON-DIOXIDE ; PHASE-EQUILIBRIUM ; GAS HYDRATE ; NUCLEATION ; GROWTH ; ETHYLENE |
| 资助项目 | National Natural Science Foundation of China[2020212] ; Youth Innovation Promotion Association of the Chinese Academy of Sciences[ZR2022MD008] ; Shandong Provincial Natural Science Foundation[DD20221704] ; Marine Geological Survey Program |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:001082626000001 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.qdio.ac.cn/handle/337002/181546]  |
| 专题 | 海洋研究所_深海极端环境与生命过程研究中心 |
| 通讯作者 | Li, Congying |
| 作者单位 | 1.Minist Nat Resources, Qingdao Inst Marine Geol, Key Lab Gas Hydrate, Qingdao 266071, Peoples R China 2.Chinese Acad Sci, Ctr Deep Sea Res, Inst Oceanol, Qingdao 266071, Peoples R China 3.Laoshan Lab, Lab Marine Mineral Resources, Qingdao 266071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hao, Xiluo,Li, Chengfeng,Meng, Qingguo,et al. Molecular Dynamics Simulation of the Three-Phase Equilibrium Line of CO2 Hydrate with OPC Water Model[J]. ACS OMEGA,2023:8. |
| APA | Hao, Xiluo.,Li, Chengfeng.,Meng, Qingguo.,Sun, Jianye.,Huang, Li.,...&Li, Congying.(2023).Molecular Dynamics Simulation of the Three-Phase Equilibrium Line of CO2 Hydrate with OPC Water Model.ACS OMEGA,8. |
| MLA | Hao, Xiluo,et al."Molecular Dynamics Simulation of the Three-Phase Equilibrium Line of CO2 Hydrate with OPC Water Model".ACS OMEGA (2023):8. |
入库方式： OAI收割
来源：海洋研究所
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