Molecular Dynamics Simulation Study of N 2 /CO 2 Displacement Process of Methane Hydrate
Abstract In this paper, we construct three kinds of hydrate replacement models: N 2 , CO 2 and N 2 ‐CO 2 . The molecular dynamics (MD) method is used to study the dynamic process of N 2 ‐CO 2 replacement for natural gas hydrate. The replacement efficiency of N 2 /CO 2 is simulated, and the influence...
Published in: | ChemistrySelect |
---|---|
Main Authors: | , , , , , |
Format: | Article in Journal/Newspaper |
Language: | English |
Published: |
Wiley
2020
|
Subjects: | |
Online Access: | http://dx.doi.org/10.1002/slct.202003845 https://onlinelibrary.wiley.com/doi/pdf/10.1002/slct.202003845 https://onlinelibrary.wiley.com/doi/full-xml/10.1002/slct.202003845 |
id |
crwiley:10.1002/slct.202003845 |
---|---|
record_format |
openpolar |
spelling |
crwiley:10.1002/slct.202003845 2024-06-23T07:54:36+00:00 Molecular Dynamics Simulation Study of N 2 /CO 2 Displacement Process of Methane Hydrate Song, Weili Sun, Xiaoliang Zhou, Guanggang Huang, Wenqi Lu, Guiwu Wu, Chong 2020 http://dx.doi.org/10.1002/slct.202003845 https://onlinelibrary.wiley.com/doi/pdf/10.1002/slct.202003845 https://onlinelibrary.wiley.com/doi/full-xml/10.1002/slct.202003845 en eng Wiley http://onlinelibrary.wiley.com/termsAndConditions#vor ChemistrySelect volume 5, issue 44, page 13936-13950 ISSN 2365-6549 2365-6549 journal-article 2020 crwiley https://doi.org/10.1002/slct.202003845 2024-06-04T06:48:39Z Abstract In this paper, we construct three kinds of hydrate replacement models: N 2 , CO 2 and N 2 ‐CO 2 . The molecular dynamics (MD) method is used to study the dynamic process of N 2 ‐CO 2 replacement for natural gas hydrate. The replacement efficiency of N 2 /CO 2 is simulated, and the influence of gas replacement on the stability of the water cage is assessed. The results show that CH 4 molecules in the driving hydrate are all enriched in the gas‐liquid interface or gas region. Compared with the replacement of methane hydrate with CO 2 , when N 2 ‐CO 2 mixed gas is used to replace methane hydrate, the diffusion rate of CO 2 is increased by 2 times, and the replacement efficiency of hydrate is significantly improved. The radial distribution function and free energy calculation results show that although the barrier of the water cage is significantly reduced after replacement, the water molecules in the cage still have difficulty jumping over the free energy barrier compared with the thermal motion energy, so the water cage structure remains highly stable. Article in Journal/Newspaper Methane hydrate Wiley Online Library ChemistrySelect 5 44 13936 13950 |
institution |
Open Polar |
collection |
Wiley Online Library |
op_collection_id |
crwiley |
language |
English |
description |
Abstract In this paper, we construct three kinds of hydrate replacement models: N 2 , CO 2 and N 2 ‐CO 2 . The molecular dynamics (MD) method is used to study the dynamic process of N 2 ‐CO 2 replacement for natural gas hydrate. The replacement efficiency of N 2 /CO 2 is simulated, and the influence of gas replacement on the stability of the water cage is assessed. The results show that CH 4 molecules in the driving hydrate are all enriched in the gas‐liquid interface or gas region. Compared with the replacement of methane hydrate with CO 2 , when N 2 ‐CO 2 mixed gas is used to replace methane hydrate, the diffusion rate of CO 2 is increased by 2 times, and the replacement efficiency of hydrate is significantly improved. The radial distribution function and free energy calculation results show that although the barrier of the water cage is significantly reduced after replacement, the water molecules in the cage still have difficulty jumping over the free energy barrier compared with the thermal motion energy, so the water cage structure remains highly stable. |
format |
Article in Journal/Newspaper |
author |
Song, Weili Sun, Xiaoliang Zhou, Guanggang Huang, Wenqi Lu, Guiwu Wu, Chong |
spellingShingle |
Song, Weili Sun, Xiaoliang Zhou, Guanggang Huang, Wenqi Lu, Guiwu Wu, Chong Molecular Dynamics Simulation Study of N 2 /CO 2 Displacement Process of Methane Hydrate |
author_facet |
Song, Weili Sun, Xiaoliang Zhou, Guanggang Huang, Wenqi Lu, Guiwu Wu, Chong |
author_sort |
Song, Weili |
title |
Molecular Dynamics Simulation Study of N 2 /CO 2 Displacement Process of Methane Hydrate |
title_short |
Molecular Dynamics Simulation Study of N 2 /CO 2 Displacement Process of Methane Hydrate |
title_full |
Molecular Dynamics Simulation Study of N 2 /CO 2 Displacement Process of Methane Hydrate |
title_fullStr |
Molecular Dynamics Simulation Study of N 2 /CO 2 Displacement Process of Methane Hydrate |
title_full_unstemmed |
Molecular Dynamics Simulation Study of N 2 /CO 2 Displacement Process of Methane Hydrate |
title_sort |
molecular dynamics simulation study of n 2 /co 2 displacement process of methane hydrate |
publisher |
Wiley |
publishDate |
2020 |
url |
http://dx.doi.org/10.1002/slct.202003845 https://onlinelibrary.wiley.com/doi/pdf/10.1002/slct.202003845 https://onlinelibrary.wiley.com/doi/full-xml/10.1002/slct.202003845 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_source |
ChemistrySelect volume 5, issue 44, page 13936-13950 ISSN 2365-6549 2365-6549 |
op_rights |
http://onlinelibrary.wiley.com/termsAndConditions#vor |
op_doi |
https://doi.org/10.1002/slct.202003845 |
container_title |
ChemistrySelect |
container_volume |
5 |
container_issue |
44 |
container_start_page |
13936 |
op_container_end_page |
13950 |
_version_ |
1802646808987435008 |