Molecular insight into the dual effect of salts: Promoting or inhibiting the nucleation and growth of carbon dioxide clathrate hydrates
文献类型：期刊论文
| 作者 | Chen, Yong1,2,3; Zhou, Xuebing1,2,3; Tang, Cuiping1,2,3; Zang, Xiaoya1,2,3; Guan, Jinan1,2,3; Lu, Jingsheng1,2,3; Liang, Deqing |
| 刊名 | CHEMICAL ENGINEERING JOURNAL
 |
| 出版日期 | 2024-10-15 |
| 卷号 | 498页码:12 |
| 关键词 | CO2 sequestration Hydrate nucleation kinetics Inorganic ions Molecular dynamics simulation |
| ISSN号 | 1385-8947 |
| DOI | 10.1016/j.cej.2024.155097 |
| 通讯作者 | Liang, Deqing(liangdq@ms.giec.ac.cn) |
| 英文摘要 | Facing the huge gap between the growing CO2 emissions and net-zero emissions target to mitigate global warming, the long-term storage of excess CO2 becomes an intractable issue. Sequestering CO2 in the oceans as clathrate hydrates is a promising solution. Many unanswered questions still exist at the molecular level regarding how ions in seawater kinetically affect the formation of CO2 hydrates, particularly the dual effect: as the concentration rises, salt ions shift from being a promoter of hydrate formation to becoming an inhibitor. Herein, we report the homogeneous nucleation process of CO2 hydrates in saline solutions via molecular dynamics simulations. Consistent with experimental findings, our results show that nucleation is promoted within certain salt concentration ranges; however, the evidence suggests that ions do not act as nucleation sites. Multiple ion-induced variations in the aqueous phase are analyzed, including changes in the mobility, structure, and CO2 solubility. We find that the presence of ions strengthens the hydrophobic interactions among the dissolved CO2 molecules, which are associated with the salting-out phenomenon, accounting for the promoting effect of salts at low concentrations. However, as the salt concentration increases, this advantage is offset, leading to the inhibiting effect at high salt concentrations. We demonstrate that anions are inevitably involved in the construction of the solid hydrate phase. Their presence disrupts the native tetrahedral connectivity of water molecules and imparts negative charges to the solid phase, thereby attracting cations. In addition to advancing our understanding of the intricate interactions among water, guest, and additive molecules to germinate ordered solid structures, these findings can accelerate the development and utilization of sustainable hydrate-based applications. |
| WOS关键词 | AQUEOUS METHANE ; SODIUM-HALIDES ; GAS ; DYNAMICS ; CHLORIDE ; IONS ; SIMULATIONS ; SOLUBILITY |
| 资助项目 | Guangdong Special Support Program-Local innovation and entrepreneurship team project[2019BT02L278] ; Guangdong Basic and Applied Basic Research Foundation[2021A1515010632] ; Guangdong Basic and Applied Basic Research Foundation[2023A1515110360] ; Guangdong Key Areas Research and Development Programs[2023B1111050014] ; Guangzhou Science and Technology Project[202201010649] ; China Postdoctoral Science Foundation[2022M723159] ; Youth Innovation Promotion Association CAS[2020344] ; Project of Sanya Yazhou Bay Science and Technology City[SCKJ-JYRC-2023-02] |
| WOS研究方向 | Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:001312741400001 |
| 出版者 | ELSEVIER SCIENCE SA |
| 资助机构 | Guangdong Special Support Program-Local innovation and entrepreneurship team project ; Guangdong Basic and Applied Basic Research Foundation ; Guangdong Key Areas Research and Development Programs ; Guangzhou Science and Technology Project ; China Postdoctoral Science Foundation ; Youth Innovation Promotion Association CAS ; Project of Sanya Yazhou Bay Science and Technology City |
| 源URL | [http://ir.giec.ac.cn/handle/344007/42856]  |
| 专题 | 中国科学院广州能源研究所 |
| 通讯作者 | Liang, Deqing |
| 作者单位 | 1.Guangdong Prov Key Lab New & Renewable Energy Res, Guangzhou 510640, Guangdong, Peoples R China 2.Chinese Acad Sci, Guangzhou Ctr Gas Hydrate Res, Guangzhou 510640, Guangdong, Peoples R China 3.State Key Lab Nat Gas Hydrate, Beijing 100028, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, Yong,Zhou, Xuebing,Tang, Cuiping,et al. Molecular insight into the dual effect of salts: Promoting or inhibiting the nucleation and growth of carbon dioxide clathrate hydrates[J]. CHEMICAL ENGINEERING JOURNAL,2024,498:12. |
| APA | Chen, Yong.,Zhou, Xuebing.,Tang, Cuiping.,Zang, Xiaoya.,Guan, Jinan.,...&Liang, Deqing.(2024).Molecular insight into the dual effect of salts: Promoting or inhibiting the nucleation and growth of carbon dioxide clathrate hydrates.CHEMICAL ENGINEERING JOURNAL,498,12. |
| MLA | Chen, Yong,et al."Molecular insight into the dual effect of salts: Promoting or inhibiting the nucleation and growth of carbon dioxide clathrate hydrates".CHEMICAL ENGINEERING JOURNAL 498(2024):12. |
入库方式： OAI收割
来源：广州能源研究所
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