Molecular dynamics computations of brine-CO2 interfacial tensions and brine-CO2-quartz contact angles and their effects on structural and residual trapping mechanisms in carbon geo-sequestration
In the context of carbon geo-sequestration projects, brine–CO2 interfacial tension γ and brine–CO2–rock surface water contact angles θ directly impact structural and residual trapping capacities. While γ is fairly well understood there is still large uncertainty associated with θ. We present here an...
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| Format: | Journal Article |
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Academic Press
2012
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| Online Access: | http://hdl.handle.net/20.500.11937/18500 |
| _version_ | 1848749761613529088 |
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| author | Iglauer, Stefan Mathew, M. Bresme, F. |
| author_facet | Iglauer, Stefan Mathew, M. Bresme, F. |
| author_sort | Iglauer, Stefan |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | In the context of carbon geo-sequestration projects, brine–CO2 interfacial tension γ and brine–CO2–rock surface water contact angles θ directly impact structural and residual trapping capacities. While γ is fairly well understood there is still large uncertainty associated with θ. We present here an investigation of γ and θ using a molecular approach based on molecular dynamics computer simulations. We consider a system consisting of CO2/water/NaCl and an α-quartz surface, covering a brine salinity range between 0 and 4 molal. The simulation models accurately reproduce the dependence of γ on pressure below the CO2 saturation pressure at 300 K, and over predict γ by ~20% at higher pressures. In addition, in agreement with experimental observations, the simulations predict that γ increases slightly with temperature or salinity. We also demonstrate that for non-hydroxylated quartz surfaces, θ strongly increases with pressure at subcritical and supercritical conditions. An increase in temperature significantly reduces the contact angle, especially at low-intermediate pressures (1–10 MPa), this effect is mitigated at higher pressures, 20 MPa. We also found that θ only weakly depends on salinity for the systems investigated in this work. |
| first_indexed | 2025-11-14T07:26:05Z |
| format | Journal Article |
| id | curtin-20.500.11937-18500 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:26:05Z |
| publishDate | 2012 |
| publisher | Academic Press |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-185002019-02-19T04:27:17Z Molecular dynamics computations of brine-CO2 interfacial tensions and brine-CO2-quartz contact angles and their effects on structural and residual trapping mechanisms in carbon geo-sequestration Iglauer, Stefan Mathew, M. Bresme, F. In the context of carbon geo-sequestration projects, brine–CO2 interfacial tension γ and brine–CO2–rock surface water contact angles θ directly impact structural and residual trapping capacities. While γ is fairly well understood there is still large uncertainty associated with θ. We present here an investigation of γ and θ using a molecular approach based on molecular dynamics computer simulations. We consider a system consisting of CO2/water/NaCl and an α-quartz surface, covering a brine salinity range between 0 and 4 molal. The simulation models accurately reproduce the dependence of γ on pressure below the CO2 saturation pressure at 300 K, and over predict γ by ~20% at higher pressures. In addition, in agreement with experimental observations, the simulations predict that γ increases slightly with temperature or salinity. We also demonstrate that for non-hydroxylated quartz surfaces, θ strongly increases with pressure at subcritical and supercritical conditions. An increase in temperature significantly reduces the contact angle, especially at low-intermediate pressures (1–10 MPa), this effect is mitigated at higher pressures, 20 MPa. We also found that θ only weakly depends on salinity for the systems investigated in this work. 2012 Journal Article http://hdl.handle.net/20.500.11937/18500 10.1016/j.jcis.2012.06.052 Academic Press fulltext |
| spellingShingle | Iglauer, Stefan Mathew, M. Bresme, F. Molecular dynamics computations of brine-CO2 interfacial tensions and brine-CO2-quartz contact angles and their effects on structural and residual trapping mechanisms in carbon geo-sequestration |
| title | Molecular dynamics computations of brine-CO2 interfacial tensions and brine-CO2-quartz contact angles and their effects on structural and residual trapping mechanisms in carbon geo-sequestration |
| title_full | Molecular dynamics computations of brine-CO2 interfacial tensions and brine-CO2-quartz contact angles and their effects on structural and residual trapping mechanisms in carbon geo-sequestration |
| title_fullStr | Molecular dynamics computations of brine-CO2 interfacial tensions and brine-CO2-quartz contact angles and their effects on structural and residual trapping mechanisms in carbon geo-sequestration |
| title_full_unstemmed | Molecular dynamics computations of brine-CO2 interfacial tensions and brine-CO2-quartz contact angles and their effects on structural and residual trapping mechanisms in carbon geo-sequestration |
| title_short | Molecular dynamics computations of brine-CO2 interfacial tensions and brine-CO2-quartz contact angles and their effects on structural and residual trapping mechanisms in carbon geo-sequestration |
| title_sort | molecular dynamics computations of brine-co2 interfacial tensions and brine-co2-quartz contact angles and their effects on structural and residual trapping mechanisms in carbon geo-sequestration |
| url | http://hdl.handle.net/20.500.11937/18500 |