Molecular Dynamics Simulation Study on the Growth of Structure II Nitrogen Hydrate
文献类型：期刊论文
| 作者 | Yi, Lizhi1,2,3; Zhou, Xuebing4; He, Yunbing1,2,3; Cai, Zhuodi1,2,3; Zhao, Lili3; Zhang, Wenkai3; Shao, Youyuan3 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2019-10-31 |
| 卷号 | 123期号:43页码:9180-9186 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/acs.jpcb.9b06386 |
| 通讯作者 | Yi, Lizhi(yilz@dgut.edu.cn) ; Zhou, Xuebing(zhouxb@ms.giec.ac.cn) |
| 英文摘要 | Crystal growth of N-2 hydrate in a three-phase system consisting of N-2 hydrate, liquid water, and gaseous N-2 was performed by molecular dynamics simulation at 260 K. Pressure influence on hydrate growth was evaluated. The kinetic properties including the growth rates and cage occupancies of the newly formed hydrate and the diffusion coefficient and concentration of N-2 molecules in liquid phase were measured. The results showed that the growth of N-2 hydrate could be divided into two stages where N(2 )molecules in gas phase had to dissolve in liquid phase and then form hydrate cages at the liquid-hydrate interface. The diffusion coefficient and concentration of N-2 in liquid phase increased linearly with increasing pressure. As the pressure rose from 50 to 100 MPa, the hydrate growth rate kept increasing from 0.11 to 0.62 cages.ns(-1).angstrom(-2) and then dropped down to around 0.40 cages.ns(-1).angstrom(-2) once the pressure surpassed 100 MPa. During the hydrate formation, the initial sII N-2 hydrate phase set in the system served as a template for the subsequent growth of N(2 )hydrate so that no new crystal structure was found. Analysis on the cage occupancies revealed that the amount of cages occupied by two N-2 molecules increased evidently when the pressure was above 100 MPa, which slowed down the growth rate of hydrate cages. Additionally, a small fraction of defective cages including two N-2 molecules trapped in 5(12)6(5) cages and three N-2 molecules trapped 5(12)6(8) cages was observed during the hydrate growth. |
| WOS关键词 | PRESSURE PHASE-TRANSFORMATIONS ; SITU RAMAN-SCATTERING ; METHANE HYDRATE ; MICROSCOPIC OBSERVATION ; CURRENT KNOWLEDGE ; MONTE-CARLO ; CLATHRATE ; HYDROGEN ; OCCUPANCY ; MECHANISM |
| 资助项目 | National Natural Science Foundation of China[51606199] ; National Natural Science Foundation of China[51706230] ; National Natural Science Foundation of China[21606044] ; DGUT[GC300502-41] ; Natural Science Foundation of Guangdong Province[2015A030310422] ; Special Fund for Science and Technology Development of Guangdong Province in 2017[2017A010104014] ; Engineering Research Center of None-food Biomass Efficient Pyrolysis and Utilization Technology of Guangdong Higher Education Institutes[2016GCZX009] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000493865200014 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | National Natural Science Foundation of China ; DGUT ; Natural Science Foundation of Guangdong Province ; Special Fund for Science and Technology Development of Guangdong Province in 2017 ; Engineering Research Center of None-food Biomass Efficient Pyrolysis and Utilization Technology of Guangdong Higher Education Institutes |
| 源URL | [http://ir.giec.ac.cn/handle/344007/26084]  |
| 专题 | 中国科学院广州能源研究所 |
| 通讯作者 | Yi, Lizhi; Zhou, Xuebing |
| 作者单位 | 1.Dongguan Univ Technol, Sch Chem Engn & Energy Technol, Engn Res Ctr None Food Biomass Efficient Pyrolysi, Dongguan 523808, Peoples R China 2.Dongguan Univ Technol, Sch Chem Engn & Energy Technol, Utilizat Technol Guangdong Higher Educ Inst, Dongguan 523808, Peoples R China 3.Dongguan Univ Technol, Sch Chem Engn & Energy Technol, Guangdong Prov Key Lab Distributed Energy Syst, Dongguan 523808, Peoples R China 4.Chinese Acad Sci, Guangzhou Inst Energy Convers, Guangzhou 510640, Guangdong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yi, Lizhi,Zhou, Xuebing,He, Yunbing,et al. Molecular Dynamics Simulation Study on the Growth of Structure II Nitrogen Hydrate[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2019,123(43):9180-9186. |
| APA | Yi, Lizhi.,Zhou, Xuebing.,He, Yunbing.,Cai, Zhuodi.,Zhao, Lili.,...&Shao, Youyuan.(2019).Molecular Dynamics Simulation Study on the Growth of Structure II Nitrogen Hydrate.JOURNAL OF PHYSICAL CHEMISTRY B,123(43),9180-9186. |
| MLA | Yi, Lizhi,et al."Molecular Dynamics Simulation Study on the Growth of Structure II Nitrogen Hydrate".JOURNAL OF PHYSICAL CHEMISTRY B 123.43(2019):9180-9186. |
入库方式： OAI收割
来源：广州能源研究所
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