Molecular Dynamics Simulation Study on the Growth of Structure II Nitrogen Hydrate
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 ne...
Published in: | The Journal of Physical Chemistry B |
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2019
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Online Access: | http://ir.giec.ac.cn/handle/344007/26083 https://doi.org/10.1021/acs.jpcb.9b06386 |
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ftchacadsciegiec:oai:ir.giec.ac.cn:344007/26083 2023-05-15T17:12:09+02:00 Molecular Dynamics Simulation Study on the Growth of Structure II Nitrogen Hydrate Yi, Lizhi Zhou, Xuebing He, Yunbing Cai, Zhuodi Zhao, Lili Zhang, Wenkai Shao, Youyuan 2019-10-31 http://ir.giec.ac.cn/handle/344007/26083 https://doi.org/10.1021/acs.jpcb.9b06386 英语 eng AMER CHEMICAL SOC JOURNAL OF PHYSICAL CHEMISTRY B http://ir.giec.ac.cn/handle/344007/26083 doi:10.1021/acs.jpcb.9b06386 PRESSURE PHASE-TRANSFORMATIONS SITU RAMAN-SCATTERING METHANE HYDRATE MICROSCOPIC OBSERVATION CURRENT KNOWLEDGE MONTE-CARLO CLATHRATE HYDROGEN OCCUPANCY MECHANISM Chemistry Physical 期刊论文 2019 ftchacadsciegiec https://doi.org/10.1021/acs.jpcb.9b06386 2022-09-23T14:15:33Z 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. Report Methane hydrate Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences: GIEC OpenIR The Journal of Physical Chemistry B 123 43 9180 9186 |
institution |
Open Polar |
collection |
Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences: GIEC OpenIR |
op_collection_id |
ftchacadsciegiec |
language |
English |
topic |
PRESSURE PHASE-TRANSFORMATIONS SITU RAMAN-SCATTERING METHANE HYDRATE MICROSCOPIC OBSERVATION CURRENT KNOWLEDGE MONTE-CARLO CLATHRATE HYDROGEN OCCUPANCY MECHANISM Chemistry Physical |
spellingShingle |
PRESSURE PHASE-TRANSFORMATIONS SITU RAMAN-SCATTERING METHANE HYDRATE MICROSCOPIC OBSERVATION CURRENT KNOWLEDGE MONTE-CARLO CLATHRATE HYDROGEN OCCUPANCY MECHANISM Chemistry Physical Yi, Lizhi Zhou, Xuebing He, Yunbing Cai, Zhuodi Zhao, Lili Zhang, Wenkai Shao, Youyuan Molecular Dynamics Simulation Study on the Growth of Structure II Nitrogen Hydrate |
topic_facet |
PRESSURE PHASE-TRANSFORMATIONS SITU RAMAN-SCATTERING METHANE HYDRATE MICROSCOPIC OBSERVATION CURRENT KNOWLEDGE MONTE-CARLO CLATHRATE HYDROGEN OCCUPANCY MECHANISM Chemistry Physical |
description |
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. |
format |
Report |
author |
Yi, Lizhi Zhou, Xuebing He, Yunbing Cai, Zhuodi Zhao, Lili Zhang, Wenkai Shao, Youyuan |
author_facet |
Yi, Lizhi Zhou, Xuebing He, Yunbing Cai, Zhuodi Zhao, Lili Zhang, Wenkai Shao, Youyuan |
author_sort |
Yi, Lizhi |
title |
Molecular Dynamics Simulation Study on the Growth of Structure II Nitrogen Hydrate |
title_short |
Molecular Dynamics Simulation Study on the Growth of Structure II Nitrogen Hydrate |
title_full |
Molecular Dynamics Simulation Study on the Growth of Structure II Nitrogen Hydrate |
title_fullStr |
Molecular Dynamics Simulation Study on the Growth of Structure II Nitrogen Hydrate |
title_full_unstemmed |
Molecular Dynamics Simulation Study on the Growth of Structure II Nitrogen Hydrate |
title_sort |
molecular dynamics simulation study on the growth of structure ii nitrogen hydrate |
publisher |
AMER CHEMICAL SOC |
publishDate |
2019 |
url |
http://ir.giec.ac.cn/handle/344007/26083 https://doi.org/10.1021/acs.jpcb.9b06386 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_relation |
JOURNAL OF PHYSICAL CHEMISTRY B http://ir.giec.ac.cn/handle/344007/26083 doi:10.1021/acs.jpcb.9b06386 |
op_doi |
https://doi.org/10.1021/acs.jpcb.9b06386 |
container_title |
The Journal of Physical Chemistry B |
container_volume |
123 |
container_issue |
43 |
container_start_page |
9180 |
op_container_end_page |
9186 |
_version_ |
1766068940986908672 |