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Effects of Layer-Charge Distribution of 2:1 Clay Minerals on Methane Hydrate Formation: A Molecular Dynamics Simulation Study
Li, Yun1,2; Chen, Meng1; Liu, Chanjuan3; Song, Hongzhe1,2; Yuan, Peng1; Zhang, Baifa1,2; Liu, Dong1; Du, Peixin1
2020-04-07
发表期刊LANGMUIR
ISSN0743-7463
卷号36期号:13页码:3323-3335
通讯作者Yuan, Peng(yuanpeng@gig.ac.cn)
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.
DOI10.1021/acs.langmuir.0c00183
关键词[WOS]CARBON-DIOXIDE HYDRATE ; CO2 HYDRATE ; CH4 HYDRATE ; X-RAY ; NUCLEATION ; MONTMORILLONITE ; PHASE ; WATER ; SURFACES ; STABILITY
收录类别SCI
语种英语
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
项目资助者National Special Support for High-Level Personnel and Youth Innovation Promotion Association CAS ; National Natural Science Foundation of China
WOS类目Chemistry, Multidisciplinary ; Chemistry, Physical ; Materials Science, Multidisciplinary
WOS记录号WOS:000526391800006
出版者AMER CHEMICAL SOC
引用统计
被引频次:37[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.giec.ac.cn/handle/344007/27047
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 Inst Geochem, Inst Earth Sci, CAS Key Lab Mineral & Metallogeny, Guangzhou 510640, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Guangzhou Ctr Gas Hydrate Res, Guangzhou Inst Energy Convers, CAS Key Lab Gas Hydrate, 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.
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