Molecular dynamics simulation of water/CO2-quartz interfacial properties: Application to Subsurface Gas Injection
Global warming due to Carbon Dioxide (CO2) emissions from fossil fuel consumption remains an extremely difficult problem to mitigate. One of the many purposed methods to tackle rising emissions of CO2 is subsurface injection into geological formations known as Carbon Capture and Storage (CCS). A maj...
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| Format: | Journal Article |
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Elsevier BV
2013
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| Online Access: | http://hdl.handle.net/20.500.11937/29910 |
| _version_ | 1848752936645033984 |
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| author | McCaughan, J. Iglauer, Stefan Bresme, F. |
| author_facet | McCaughan, J. Iglauer, Stefan Bresme, F. |
| author_sort | McCaughan, J. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Global warming due to Carbon Dioxide (CO2) emissions from fossil fuel consumption remains an extremely difficult problem to mitigate. One of the many purposed methods to tackle rising emissions of CO2 is subsurface injection into geological formations known as Carbon Capture and Storage (CCS). A major challenge, that projects involving subsurface gas injection have, is predicting the amount of gas that will be trapped in the formation effectively and safely. A major contributing factor to this uncertainty is the lack of accurate experimental data on contact angles between the subsurface rocks, formation water and CO2. The two main difficulties with employing experimental work to estimate these parameters are the existence of partially contradicting results and the difficulty in accurately recreating the range of subsurface conditions in the laboratory. Molecular dynamics computer simulations provide a microscopic approach to recreate subsurface conditions and to explain experimental contradicting results. We report here molecular dynamics investigations on the influence of divalent salts on the CO2/water/quartz contact angle. We also investigate N2/water/quartz and H2S/water/quartz systems, in order to assess the impact that the gas has on the contact angles. The quartz surface used for these simulations was a fully coordinated quartz crystal. In addition, we present results for a hydroxylated quartz crystal model, which we have developed for this work. The dependence of the contact angles on the degree of hydroxylation is discussed. |
| first_indexed | 2025-11-14T08:16:32Z |
| format | Journal Article |
| id | curtin-20.500.11937-29910 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:16:32Z |
| publishDate | 2013 |
| publisher | Elsevier BV |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-299102017-09-13T15:28:02Z Molecular dynamics simulation of water/CO2-quartz interfacial properties: Application to Subsurface Gas Injection McCaughan, J. Iglauer, Stefan Bresme, F. carbon geo-sequestration wettability molecular dynamics residual trapping structural trapping contact angle Global warming due to Carbon Dioxide (CO2) emissions from fossil fuel consumption remains an extremely difficult problem to mitigate. One of the many purposed methods to tackle rising emissions of CO2 is subsurface injection into geological formations known as Carbon Capture and Storage (CCS). A major challenge, that projects involving subsurface gas injection have, is predicting the amount of gas that will be trapped in the formation effectively and safely. A major contributing factor to this uncertainty is the lack of accurate experimental data on contact angles between the subsurface rocks, formation water and CO2. The two main difficulties with employing experimental work to estimate these parameters are the existence of partially contradicting results and the difficulty in accurately recreating the range of subsurface conditions in the laboratory. Molecular dynamics computer simulations provide a microscopic approach to recreate subsurface conditions and to explain experimental contradicting results. We report here molecular dynamics investigations on the influence of divalent salts on the CO2/water/quartz contact angle. We also investigate N2/water/quartz and H2S/water/quartz systems, in order to assess the impact that the gas has on the contact angles. The quartz surface used for these simulations was a fully coordinated quartz crystal. In addition, we present results for a hydroxylated quartz crystal model, which we have developed for this work. The dependence of the contact angles on the degree of hydroxylation is discussed. 2013 Journal Article http://hdl.handle.net/20.500.11937/29910 10.1016/j.egypro.2013.06.457 Elsevier BV fulltext |
| spellingShingle | carbon geo-sequestration wettability molecular dynamics residual trapping structural trapping contact angle McCaughan, J. Iglauer, Stefan Bresme, F. Molecular dynamics simulation of water/CO2-quartz interfacial properties: Application to Subsurface Gas Injection |
| title | Molecular dynamics simulation of water/CO2-quartz interfacial properties: Application to Subsurface Gas Injection |
| title_full | Molecular dynamics simulation of water/CO2-quartz interfacial properties: Application to Subsurface Gas Injection |
| title_fullStr | Molecular dynamics simulation of water/CO2-quartz interfacial properties: Application to Subsurface Gas Injection |
| title_full_unstemmed | Molecular dynamics simulation of water/CO2-quartz interfacial properties: Application to Subsurface Gas Injection |
| title_short | Molecular dynamics simulation of water/CO2-quartz interfacial properties: Application to Subsurface Gas Injection |
| title_sort | molecular dynamics simulation of water/co2-quartz interfacial properties: application to subsurface gas injection |
| topic | carbon geo-sequestration wettability molecular dynamics residual trapping structural trapping contact angle |
| url | http://hdl.handle.net/20.500.11937/29910 |