Molecular Dynamics Simulations of the CO2-Water-silica Interfacial Systems

Tsuji, Shinya; Liang, Yunfeng; Kunieda, Makoto; Takahashi, Satoru; Matsuoka, Toshifumi

doi:10.1016/j.egypro.2013.06.462

Cited by 39 publications

(28 citation statements)

References 19 publications

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“…Tsuji et al . [], however, predicted an approximately constant contact angle versus pressure for a hydrophilic quartz surface with their MD simulation. The discrepancy between these models is highly significant and may be due to the surface hydroxyl group concentration or distribution, which was significantly higher in Tsuji's model (9.5 OH groups per nm 2 , Y. Liang, private communication, 2013)—which is higher than the maximum average OH group concentration reported for amorphous silica [ Zhuravlev , ].…”

Section: Co2‐wettability Of Caprock and Storage Rock Mineralsmentioning

confidence: 97%

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CO₂wettability of seal and reservoir rocks and the implications for carbon geo-sequestration

2015

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We review the literature data published on the topic of CO 2 wettability of storage and seal rocks. We first introduce the concept of wettability and explain why it is important in the context of carbon geo-sequestration (CGS) projects, and review how it is measured. This is done to raise awareness of this parameter in the CGS community, which, as we show later on in this text, may have a dramatic impact on structural and residual trapping of CO 2 . These two trapping mechanisms would be severely and negatively affected in case of CO 2 -wet storage and/or seal rock. Overall, at the current state of the art, a substantial amount of work has been completed, and we find that:Sandstone and limestone, plus pure minerals such as quartz, calcite, feldspar, and mica are strongly water wet in a CO 2 -water system.Oil-wet limestone, oil-wet quartz, or coal is intermediate wet or CO 2 wet in a CO 2 -water system.The contact angle alone is insufficient for predicting capillary pressures in reservoir or seal rocks.The current contact angle data have a large uncertainty.Solid theoretical understanding on a molecular level of rock-CO 2 -brine interactions is currently limited.In an ideal scenario, all seal and storage rocks in CGS formations are tested for their CO 2 wettability.Achieving representative subsurface conditions (especially in terms of the rock surface) in the laboratory is of key importance but also very challenging.

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Section: Co2‐wettability Of Caprock and Storage Rock Mineralsmentioning

confidence: 97%

“… Water contact angles on quartz and β‐cristobalite surfaces predicted with molecular dynamics simulations [ Liu et al ., ; Iglauer et al ., ; McCaughan et al ., ; Tsuji et al ., ]*on β‐cristobalite; θ = 180° at 57.5 MPa. ** on β‐cristobalite; θ = 88° at 57.5 MPa.…”

Section: Co2‐wettability Of Caprock and Storage Rock Mineralsmentioning

confidence: 99%

CO₂wettability of seal and reservoir rocks and the implications for carbon geo-sequestration

2015

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“…Molecular dynamics simulation (MDS) is a useful tool and has been used to investigate interfacial phenomena (Hamm et al, 2013;Iglauer et al, 2012;LIU et al, 2010;McCaughan et al, 2013;Tenney and Cygan, 2014;Tsuji et al, 2013;Yan et al, 2013). By using MDS, we can construct a mineral surface with a specific surface chemistry and get an absolutely clean surface that is difficult in experiments.…”

Section: Introductionmentioning

confidence: 99%

“…Water contact angles on fully coordinated silica surface were predicted and contact angles about 80° under 10-15 MPa and 300K for 1M CaCl 2 solutions were found (Iglauer et al, 2012;McCaughan et al, 2013). Water/CO 2 /hydrophilic silica systems at 296 K were simulated and contact angles about 20° at 13.9 MPa were got (Tsuji et al, 2013). Water 4 contact angles on hydrophilic and hydrophobic basal surfaces of kaolinite were predicted (Tenney and Cygan, 2014).…”

Section: Introductionmentioning

confidence: 99%

“…For CO 2 /brine/silica systems, when supercritical CO 2 is in equilibrium with brine, the pH value changes to about 3.0 (Kaszuba et al, 2003) and as a result, the formation of silanol sites is highly favorable (Hamm et al, 2013;Kim et al, 2012). Only three authors (Bagherzadeh et al, 2012;McCaughan et al, 2013;Tsuji et al, 2013) modeled silanol surfaces. However, they did not account for the effects of salinity.…”

Section: Introductionmentioning

confidence: 99%

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Water contact angles on quartz surfaces under supercritical CO2 sequestration conditions: Experimental and molecular dynamics simulation studies

Chen

Wan

et al. 2015

International Journal of Greenhouse Gas Control

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The ambiguity of contact angle experimental measurements due to surface chemistry changes resulted from sample contamination and/or the degrees of reaction with supercritical CO 2 has resulted great difficulties to precisely understand the wetting behavior of CO 2 under the geological carbon sequestration (GCS) conditions. In this study, water contact angles on quartz surface under GCS conditions were investigated through the combined experimental and molecular dynamics simulation (MDS) methods. The experimental results show that water contact angles increases as ionic strength increases. The effects of pressure and temperature are very weak. The dependence of ionic strength, pressure and temperature is same for monovalent and divalent ions solutions. In the MDS, a hydroxylated quartz surface was used as the base point. A good agreement between the MDS and experimental results were obtained. Using the MDS method, a clean mineral surface with a desired surface chemistry can be constructed, which is difficult in experiments. So by comparing MDS and experimental results, the mechanisms of the reservoir wettability can be better understood. Further investigation can be made on quartz surface with different functional groups to better understand wettability alteration caused by contamination and/or CO 2 reaction.

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Molecular dynamics simulation of anionic pentaglycine at water–pyrite interface

Khodadadi-Moghaddam

2017

Monatsh Chem

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Molecular Dynamics Simulations of the CO2-Water-silica Interfacial Systems

Cited by 39 publications

References 19 publications

CO₂wettability of seal and reservoir rocks and the implications for carbon geo-sequestration

CO₂wettability of seal and reservoir rocks and the implications for carbon geo-sequestration

Water contact angles on quartz surfaces under supercritical CO2 sequestration conditions: Experimental and molecular dynamics simulation studies

Molecular dynamics simulation of anionic pentaglycine at water–pyrite interface

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Molecular Dynamics Simulations of the CO2-Water-silica Interfacial Systems

Cited by 39 publications

References 19 publications

CO2wettability of seal and reservoir rocks and the implications for carbon geo-sequestration

CO2wettability of seal and reservoir rocks and the implications for carbon geo-sequestration

Water contact angles on quartz surfaces under supercritical CO2 sequestration conditions: Experimental and molecular dynamics simulation studies

Molecular dynamics simulation of anionic pentaglycine at water–pyrite interface

Contact Info

Product

Resources

About

CO₂wettability of seal and reservoir rocks and the implications for carbon geo-sequestration

CO₂wettability of seal and reservoir rocks and the implications for carbon geo-sequestration