Equation of state of the H2O, CO2, and H2O–CO2 systems up to 10 GPa and 2573.15K: Molecular dynamics simulations with ab initio potential surface

Duan, Zhenhao; Zhang, Zhigang

doi:10.1016/j.gca.2006.02.009

Cited by 168 publications

(163 citation statements)

References 55 publications

(86 reference statements)

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“…Carbon dioxide-water phase relationships as well as the underlying molecular structure and dynamics have been explored using simulation techniques such as Monte Carlo (Destrigneville et al, 1996;Biscay et al, 2009) and molecular dynamics (In Het Panhuis et al, 1998;da Rocha & Johnston, 2001;Zhang & Duan, 2005;Duan & Zhang, 2006;Kvamme et al, 2007Kvamme et al, , 2009Nieto-Draghi et al, 2007). Molecular simulations can be used to validate assumptions made in interpreting experimental data, to resolve discrepancies among published data sets, and to fill gaps where experimental data are lacking.…”

Section: Simulations and Models Of Iftmentioning

confidence: 99%

Predicting CO2–water interfacial tension under pressure and temperature conditions of geologic CO2 storage

Nielsen

Bourg

Sposito

2012

Geochimica et Cosmochimica Acta

141

177

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Storage in subsurface geologic formations, principally saline aquifers, is currently under development as a major approach to counter anthropogenic CO 2 emissions. To ensure the stability and long-term viability of geologic carbon storage, injected CO 2 must be kept in place by an overlying cap rock of very low permeability. Capillary forces in the cap rock act to prevent upward migration and escape of the stored supercritical fluid, with interfacial tension (IFT) between the aqueous brine phase and the CO 2 phase being the primary control. However, published experimental CO 2 -water IFT data vary widely, mainly because of inadequate experimental protocols or inappropriate use of bulk-fluid properties in computing IFT from experimental observations. Only two published data sets were found to meet all criteria of merit for an accurate measurement of IFT over the entire range of pressure (5-45 MPa) and temperature (298-383 K) pertinent to geologic carbon storage. In such circumstances, molecular simulations can enhance the utility of limited data when used to validate assumptions made in their interpretation, resolve discrepancies among data, and fill gaps where data are lacking. Simulations may also be used to provide insight into the relationship between IFT and fundamental properties, such as the strength of the CO 2 -H 2 O interaction. Through molecular dynamics simulations, we compared the quality of three CO 2 models and two H 2 O models (SPC/E and TIP4P2005) in predicting IFT under the pressure and temperature conditions relevant to geologic CO 2 sequestration. Interfacial tension at fixed temperature simulated via molecular dynamics decreased strongly with increasing pressure below the critical CO 2 pressure of 7 MPa, then leveled off, in agreement with experiment, whereas increasing temperature from 300 to 383 K at fixed pressure had little effect on IFT, which is also

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Section: Simulations and Models Of Iftmentioning

confidence: 99%

Predicting CO2–water interfacial tension under pressure and temperature conditions of geologic CO2 storage

Nielsen

Bourg

Sposito

2012

Geochimica et Cosmochimica Acta

141

177

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“…When we compare the gas volumes derived from the ideal gas calculations with those from the equation of state (Duan and Zhang, 2006), they are in good agreement (i.e., within 15 % relative error to 40 MPa). At > 40 MPa, the relative error increases from ∼ 15 to 60 % due to the nonideality of mixing.…”

mentioning

confidence: 77%

“…To check if our ideal gas results are valid, we compare our results to the equation of state for binary (H 2 O and CO 2 ) mixtures (Duan et al, 1992;Duan and Zhang, 2006) …”

mentioning

confidence: 99%

Rheological controls on the eruption potential and style of an andesite volcano: A case study from Mt. Ruapehu, New Zealand

Kilgour

Mader

Blundy

et al. 2016

Journal of Volcanology and Geothermal Research

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General rightsThis document is made available in accordance with publisher policies. Please cite only the published version using the reference above. AbstractThe evolving magma rheology of three recent Ruapehu eruptions (1969, 1977, and 1995) is estimated using a combination of thermodynamic models and rheological calculations, supported by textural observations of the erupted scoria. We use a well-established thermodynamic model to determine the composition of these representative Ruapehu magmas from 300 MPa to ∼ 30MPa. The outputs of the model provide the changing crystal and bubble content in a closed system (assuming no gas loss), as well as the fractionating melt compositions. We calculate the melt viscosity, and the effect of bubbles and crystals, to quantify the rheology of the magma during ascent (under assumed equilibrium conditions). The moderately high phenocryst content of Ruapehu scoria (∼ 30 %) means that only a small amount of additional microlite crystallisation (∼ 5 %) would result in a yield strength, which may lead the magma to stall. However, if the strain rates are high enough, more crystallisation would be possible without developing a yield stress. This suggests that microlite-rich magmas are almost certain to stall unless they encounter significant fluid addition from a source such as a hydrothermal system, groundwater, or surface water (i.e., Ruapehu's Crater Lake).Ruapehu magmas are initially H 2 O-undersaturated and as a consequence, crystallisation and bubble growth were suppressed until the magma achieved saturation, at ∼ 100 to 50 MPa.From this analysis, we suggest that Ruapehu magmas are more likely to erupt compared to magmas of a similar composition that are H 2 O-saturated. This partly explains the regular, albeit small-volume eruptions at Ruapehu and the propensity for phreatomagmatic eruptions when the magma:water ratio is low.

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“…Therefore, there has been much effort in deriving equations of state for the mixture (e.g. Duan & Zhang 2006). However, the parameter space occupied by Earth's crust and upper mantle spans temperatures much higher than those expected for water planet's oceans in the habitable zone, leaving our parameter space of interest largely unexplored.…”

Section: Co 2 Solubility Outside Its Clathrate Hydrate Stability Fieldmentioning

confidence: 99%

The Abundance of Atmospheric CO₂ in Ocean Exoplanets: a Novel CO₂ Deposition Mechanism

Levi

Sasselov

Podolak

2017

ApJ

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We consider super-Earth sized planets which have a water mass fraction that is large enough to form an external mantle composed of high pressure water ice polymorphs and that lack a substantial H/He atmosphere. We consider such planets in their habitable zone so that their outermost condensed mantle is a global deep liquid ocean. For these ocean planets we investigate potential internal reservoirs of CO 2 ; the amount of CO 2 dissolved in the ocean for the various saturation conditions encountered, and the ocean-atmosphere exchange flux of CO 2 . We find that in steady state the abundance of CO 2 in the atmosphere has two possible states. When the wind-driven circulation is the dominant CO 2 exchange mechanism, an atmosphere of tens of bars of CO 2 results, where the exact value depends on the subtropical ocean surface temperature and the deep ocean temperature. When sea-ice formation, acting on these planets as a CO 2 deposition mechanism, is the dominant exchange mechanism, an atmosphere of a few bars of CO 2 is established. The exact value depends on the subpolar surface temperature. Our results suggest the possibility of a negative feedback mechanism, unique to water planets, where a reduction in the subpolar temperature drives more CO 2 into the atmosphere to increase the greenhouse effect.

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Equation of state of the H2O, CO2, and H2O–CO2 systems up to 10 GPa and 2573.15K: Molecular dynamics simulations with ab initio potential surface

Cited by 168 publications

References 55 publications

Predicting CO2–water interfacial tension under pressure and temperature conditions of geologic CO2 storage

Predicting CO2–water interfacial tension under pressure and temperature conditions of geologic CO2 storage

Rheological controls on the eruption potential and style of an andesite volcano: A case study from Mt. Ruapehu, New Zealand

The Abundance of Atmospheric CO₂ in Ocean Exoplanets: a Novel CO₂ Deposition Mechanism

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Equation of state of the H2O, CO2, and H2O–CO2 systems up to 10 GPa and 2573.15K: Molecular dynamics simulations with ab initio potential surface

Cited by 168 publications

References 55 publications

Predicting CO2–water interfacial tension under pressure and temperature conditions of geologic CO2 storage

Predicting CO2–water interfacial tension under pressure and temperature conditions of geologic CO2 storage

Rheological controls on the eruption potential and style of an andesite volcano: A case study from Mt. Ruapehu, New Zealand

The Abundance of Atmospheric CO2 in Ocean Exoplanets: a Novel CO2 Deposition Mechanism

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The Abundance of Atmospheric CO₂ in Ocean Exoplanets: a Novel CO₂ Deposition Mechanism