Diffusion of CO2 in Magnesite under High Pressure and High Temperature from Molecular Dynamics Simulations
CO2 transports in the Earth’s interior play a crucial role in understanding the deep carbon cycle and the global climate changes. Currently, CO2 transports inside of the Earth under extreme condition of pressure and temperature have not been understood well. In this study, the molecular dynamics (MD...
Saved in:
| Main Authors: | , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2021-01-01
|
| Series: | Geofluids |
| Online Access: | http://dx.doi.org/10.1155/2021/6621425 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832549181019914240 |
|---|---|
| author | Lei Liu Longxing Yang Chunqiang Zhuang Guangshu Yang Li Yi Hong Liu Fengxia Sun Xiaoyu Gu Hanyu Wang |
| author_facet | Lei Liu Longxing Yang Chunqiang Zhuang Guangshu Yang Li Yi Hong Liu Fengxia Sun Xiaoyu Gu Hanyu Wang |
| author_sort | Lei Liu |
| collection | DOAJ |
| description | CO2 transports in the Earth’s interior play a crucial role in understanding the deep carbon cycle and the global climate changes. Currently, CO2 transports inside of the Earth under extreme condition of pressure and temperature have not been understood well. In this study, the molecular dynamics (MD) calculations were performed to study CO2 transports under different CO2 pressures in slit-like magnesite pores with different pore sizes at 350~2500 K and 3~50 GPa are presented. Diffusion of CO2 in magnesite was improved as the temperature increases but showed the different features as a function of pressure. The diffusion coefficients of CO2 in magnesite were found in the range of 9×10−12 m2 s−1~28000×10−12 m2 s−1. Magnesite with the pore size of 20~25 Å corresponds to the highest transports. Anisotropic diffusion of CO2 in magnesite may help to understand the inhomogeneous distribution of carbon in the upper mantle. The time of CO2 diffusion from the mantle to Earth surface was estimated to be around several tens of Ma and has an important effect on deep carbon cycle. The simulation of CO2 transports based on the Earth condition provides new insights to revealing the deep carbon cycle in the Earth’s interiors. |
| format | Article |
| id | doaj-art-9533d236f46a40e3b0ae80a31f325387 |
| institution | Kabale University |
| issn | 1468-8115 1468-8123 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Geofluids |
| spelling | doaj-art-9533d236f46a40e3b0ae80a31f3253872025-02-03T06:11:58ZengWileyGeofluids1468-81151468-81232021-01-01202110.1155/2021/66214256621425Diffusion of CO2 in Magnesite under High Pressure and High Temperature from Molecular Dynamics SimulationsLei Liu0Longxing Yang1Chunqiang Zhuang2Guangshu Yang3Li Yi4Hong Liu5Fengxia Sun6Xiaoyu Gu7Hanyu Wang8United Laboratory of High-Pressure Physics and Earthquake Science, Institute of Earthquake Forecasting, Chinese Earthquake Administration, Beijing 100036, ChinaState Key Laboratory of Geological Processes and Mineral Resources, and School of Earth Sciences and Resources, China University of Geosciences, Beijing 100083, ChinaInstitute of Microstructure and Property of Advanced Materials, Beijing Key Lab of Microstructure and Property of Advanced Materials, Beijing University of Technology, Beijing 100124, ChinaFaculty of Land Resources Engineering, Kunming University of Science and Technology, Kunming, 650093 Yunnan, ChinaUnited Laboratory of High-Pressure Physics and Earthquake Science, Institute of Earthquake Forecasting, Chinese Earthquake Administration, Beijing 100036, ChinaUnited Laboratory of High-Pressure Physics and Earthquake Science, Institute of Earthquake Forecasting, Chinese Earthquake Administration, Beijing 100036, ChinaUnited Laboratory of High-Pressure Physics and Earthquake Science, Institute of Earthquake Forecasting, Chinese Earthquake Administration, Beijing 100036, ChinaUnited Laboratory of High-Pressure Physics and Earthquake Science, Institute of Earthquake Forecasting, Chinese Earthquake Administration, Beijing 100036, ChinaUnited Laboratory of High-Pressure Physics and Earthquake Science, Institute of Earthquake Forecasting, Chinese Earthquake Administration, Beijing 100036, ChinaCO2 transports in the Earth’s interior play a crucial role in understanding the deep carbon cycle and the global climate changes. Currently, CO2 transports inside of the Earth under extreme condition of pressure and temperature have not been understood well. In this study, the molecular dynamics (MD) calculations were performed to study CO2 transports under different CO2 pressures in slit-like magnesite pores with different pore sizes at 350~2500 K and 3~50 GPa are presented. Diffusion of CO2 in magnesite was improved as the temperature increases but showed the different features as a function of pressure. The diffusion coefficients of CO2 in magnesite were found in the range of 9×10−12 m2 s−1~28000×10−12 m2 s−1. Magnesite with the pore size of 20~25 Å corresponds to the highest transports. Anisotropic diffusion of CO2 in magnesite may help to understand the inhomogeneous distribution of carbon in the upper mantle. The time of CO2 diffusion from the mantle to Earth surface was estimated to be around several tens of Ma and has an important effect on deep carbon cycle. The simulation of CO2 transports based on the Earth condition provides new insights to revealing the deep carbon cycle in the Earth’s interiors.http://dx.doi.org/10.1155/2021/6621425 |
| spellingShingle | Lei Liu Longxing Yang Chunqiang Zhuang Guangshu Yang Li Yi Hong Liu Fengxia Sun Xiaoyu Gu Hanyu Wang Diffusion of CO2 in Magnesite under High Pressure and High Temperature from Molecular Dynamics Simulations Geofluids |
| title | Diffusion of CO2 in Magnesite under High Pressure and High Temperature from Molecular Dynamics Simulations |
| title_full | Diffusion of CO2 in Magnesite under High Pressure and High Temperature from Molecular Dynamics Simulations |
| title_fullStr | Diffusion of CO2 in Magnesite under High Pressure and High Temperature from Molecular Dynamics Simulations |
| title_full_unstemmed | Diffusion of CO2 in Magnesite under High Pressure and High Temperature from Molecular Dynamics Simulations |
| title_short | Diffusion of CO2 in Magnesite under High Pressure and High Temperature from Molecular Dynamics Simulations |
| title_sort | diffusion of co2 in magnesite under high pressure and high temperature from molecular dynamics simulations |
| url | http://dx.doi.org/10.1155/2021/6621425 |
| work_keys_str_mv | AT leiliu diffusionofco2inmagnesiteunderhighpressureandhightemperaturefrommoleculardynamicssimulations AT longxingyang diffusionofco2inmagnesiteunderhighpressureandhightemperaturefrommoleculardynamicssimulations AT chunqiangzhuang diffusionofco2inmagnesiteunderhighpressureandhightemperaturefrommoleculardynamicssimulations AT guangshuyang diffusionofco2inmagnesiteunderhighpressureandhightemperaturefrommoleculardynamicssimulations AT liyi diffusionofco2inmagnesiteunderhighpressureandhightemperaturefrommoleculardynamicssimulations AT hongliu diffusionofco2inmagnesiteunderhighpressureandhightemperaturefrommoleculardynamicssimulations AT fengxiasun diffusionofco2inmagnesiteunderhighpressureandhightemperaturefrommoleculardynamicssimulations AT xiaoyugu diffusionofco2inmagnesiteunderhighpressureandhightemperaturefrommoleculardynamicssimulations AT hanyuwang diffusionofco2inmagnesiteunderhighpressureandhightemperaturefrommoleculardynamicssimulations |