| 引用本文格式: Zhao Ting-Ting,Liu Yuan-Chao,Di Zi-Chun,Guan Bin,Jiang Xu-Hao,Xu Yi-Fan. Formation characteristics of CH4 hydrate in SDS and CTAB solutions [J]. J. At. Mol. Phys., 2024, 41(3): 036007 (in Chinese) [赵婷婷,刘远超,狄子淳,关斌,蒋旭浩,徐一帆. CH4水合物在SDS和CTAB溶液中的生成特性研究 [J]. 原子与分子物理学报, 2024, 41(3): 036007] |
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| CH4水合物在SDS和CTAB溶液中的生成特性研究 |
| Formation characteristics of CH4 hydrate in SDS and CTAB solutions |
| 摘要点击 75 全文点击 22 投稿时间：2022-11-17 修订日期：2022-11-26 |
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| DOI编号
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| 中文关键词
分子动力学模拟，甲烷水合物，生成速率，SDS，CTAB |
| 英文关键词
molecular dynamics simulation, methane hydrate, formation rate , SDS,CTAB |
| 基金项目
国家自然科学基金 |
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| 中文摘要
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| 为探究不同促进剂在甲烷水合物生成过程的微观作用机理，选取动力学促进剂十二烷基硫酸钠（SDS）和热力学促进剂十六烷基三甲基溴化铵（CTAB）作为添加剂，采用分子动力学方法研究其对甲烷水合物生成速率的影响. 通过分析势能变化、均方位移、径向分布函数、分子簇生长速率，发现质量分数为0.9%SDS、1.2%SDS、1.2%CTAB、1.6%CTAB的溶液均可促进水合物生成。质量分数为1.2%的SDS溶液水合物生长速率最快，且SDS促进效果优于CTAB. 通过分析甲烷分子密度分布云图，发现呈阴性的SDS分子头部基团吸附了大量甲烷分子，水分子受挤压向中间聚集；CTAB含氮的头部基团朝向均相溶液，包含在不稳定的水合物笼中，形成半笼型水合物。相比之下，CTAB溶液中水合物含气率更高. |
| 英文摘要
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| In order to explore micro promotion mechanism of different accelerator in the process of methane hydrate formation, the kinetic hydrate promoter sodium dodecyl sulfate (SDS) and thermodynamic hydrate promoter cetyltrimethylammonium bromide (CTAB) were selected as additives, and their effects on the methane hydrate formation rate were studied by molecular dynamics method. By analyzing the potential energy changes, mean square displacement, radial distribution function, molecular cluster growth rate, the results show that the solution with mass fraction of 0.9%SDS, 1.2%SDS, 1.2%CTAB and 1.6%CTAB could promote hydrate formation. The SDS solution with the mass fraction of 1.2% has the fastest hydrate growth rate, and the SDS promotion effect is better than CTAB. By analyzing the distribution of methane density of molecular clouds, it is found that the head group of the negative SDS adsorbed a large number of methane molecules, and the water molecules were squeezed to the center. The nitrogen-containing head group of CTAB is oriented towards the homogeneous solution and contained in the unstable hydrate cage, forming a semi-cage hydrate. By contrast, the gas content of hydrate in CTAB solution is higher. |
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