Effects of Layer-Charge Distribution of 2:1 Clay Minerals on Methane Hydrate Formation: A Molecular Dynamics Simulation Study
文献类型：期刊论文
| 作者 | Li, Yun2,3; Chen, Meng3; Liu, Chanjuan1; Song, Hongzhe2,3; Yuan, Peng3; Zhang, Baifa2,3; Liu, Dong3; Du, Peixin3 |
| 刊名 | LANGMUIR
 |
| 出版日期 | 2020-04-07 |
| 卷号 | 36期号:13页码:3323-3335 |
| ISSN号 | 0743-7463 |
| DOI | 10.1021/acs.langmuir.0c00183 |
| 通讯作者 | Yuan, Peng(yuanpeng@gig.ac.cn) |
| 英文摘要 | Molecular dynamics simulations were used to investigate the effects of the external surface of a 2:1 clay mineral with different charge amounts and charge locations on CH4 hydrate formation. The results showed that 5(12), 5(12)6(2), 5(12)6(3), and 5(12)6(4) were formed away from the clay mineral surface. The surface of the clay mineral with high-and low-charge layers was occupied by Na+ to form various distributions of outer-and inner-sphere hydration structures, respectively. The adsorbed Na+ on the high-charge layer surface reduced the H2O activity by disturbing the hydrogen bond network, resulting in low tetrahedral arrangement of H2O molecules near the layer surface, which inhibited CH4 hydrate formation. However, more CH4 molecules were adsorbed onto the vacancy in the Si-O rings of a neutral-charge layer to form semicage structures. Thus, the order parameter of H2O molecules near this surface indicated that the arrangement of H2O molecules resulted in a more optimal tetrahedral structure for CH4 hydrate formation than that near the negatively charged layer surface. Different nucleation mechanisms of the CH4 hydrate on external surfaces of clay mineral models were observed. For clay minerals with negatively charged layers (i.e., high and low charge), the homogeneous nucleation of the CH4 hydrate occurred away from the surface. For a clay mineral with a neutralcharge layer, the CH4 hydrate could nucleate either in the bulk-like solution homogeneously or at the clay mineral-H2O interface heterogeneously. |
| WOS关键词 | CARBON-DIOXIDE HYDRATE ; CO2 HYDRATE ; CH4 HYDRATE ; X-RAY ; NUCLEATION ; MONTMORILLONITE ; PHASE ; WATER ; SURFACES ; STABILITY |
| 资助项目 | National Special Support for High-Level Personnel and Youth Innovation Promotion Association CAS[2016-81-01] ; National Natural Science Foundation of China[41472044] ; National Natural Science Foundation of China[41272059] ; National Natural Science Foundation of China[41602034] |
| WOS研究方向 | Chemistry ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000526391800006 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | National Special Support for High-Level Personnel and Youth Innovation Promotion Association CAS ; National Natural Science Foundation of China |
| 源URL | [http://ir.giec.ac.cn/handle/344007/27046]  |
| 专题 | 中国科学院广州能源研究所 |
| 通讯作者 | Yuan, Peng |
| 作者单位 | 1.Chinese Acad Sci, Guangzhou Ctr Gas Hydrate Res, Guangzhou Inst Energy Convers, CAS Key Lab Gas Hydrate, Guangzhou 510640, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Guangzhou Inst Geochem, Inst Earth Sci, CAS Key Lab Mineral & Metallogeny, Guangzhou 510640, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Yun,Chen, Meng,Liu, Chanjuan,et al. Effects of Layer-Charge Distribution of 2:1 Clay Minerals on Methane Hydrate Formation: A Molecular Dynamics Simulation Study[J]. LANGMUIR,2020,36(13):3323-3335. |
| APA | Li, Yun.,Chen, Meng.,Liu, Chanjuan.,Song, Hongzhe.,Yuan, Peng.,...&Du, Peixin.(2020).Effects of Layer-Charge Distribution of 2:1 Clay Minerals on Methane Hydrate Formation: A Molecular Dynamics Simulation Study.LANGMUIR,36(13),3323-3335. |
| MLA | Li, Yun,et al."Effects of Layer-Charge Distribution of 2:1 Clay Minerals on Methane Hydrate Formation: A Molecular Dynamics Simulation Study".LANGMUIR 36.13(2020):3323-3335. |
入库方式： OAI收割
来源：广州能源研究所
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