Hydrophobic Solvation of Gases (CO2, CH4, H2, Noble Gases) in Clay Interlayer Nanopores

Gadikota, Greeshma; Dazas, Baptiste; Rother, Gernot; Cheshire, Michael C.; Bourg, Ian C.

doi:10.1021/acs.jpcc.7b09768

Cited by 56 publications

(76 citation statements)

References 106 publications

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“…Several forcefields were used in the literature to model confined gases. For example, OPLS-UA (Bui et al, 2017), OPLS-AA (Gadikota et al, 2017), CVFF (Yuan et al, 2015), COMPASS (Sun et al, 2016a,b), and TraPPE-UA (Simoes Santos et al, 2018) were used to represent CH 4 in confinement. To evaluate the appropriate forcefield, MD simulations were performed using several forcefields to reproduce the properties of the confined CH 4 in the calcite pore and compare the governed data from each forcefield with published data.…”

Section: Evaluation Of Forcefieldsmentioning

confidence: 99%

“…As shown in Figure 2, the distribution of CH 4 in calcite nanopores are in reasonable agreement. Both forcefields proved the ability to reproduce the required data, however, we used OPLS-AA since the interatomic potentials of C and H are specified independently (Gadikota et al, 2017). To validate the choice of OPLS-AA further, the density of methane was calculated at standard temperature and pressure by simulating 500 methane molecules using NPT ensemble for 10 ns.…”

Section: Evaluation Of Forcefieldsmentioning

confidence: 99%

“…In the absence of any dissolved gas solutes, the translational and rotational dynamics of confined water were found to be dependent on the local density variation and the local hydrogen bonds connectivity, respectively (Mutisya et al, 2017). Further, the self-diffusion coefficient of water in confined quartz (Ishikawa and Tsuchiya, 2017) and montmorillonite (Rao and Leng, 2016;Gadikota et al, 2017) was lower compared to bulk water.…”

Section: Introductionmentioning

confidence: 96%

“…Various studies have shown that the properties and transport of confined fluids such as water (Bonnaud et al, 2010;Ho and Striolo, 2015;Hu et al, 2015;Chakraborty et al, 2017), gases such as CO 2 (Chialvo et al, 2012;Striolo and Cole, 2017;Simoes Santos et al, 2018), and hydrocarbons (Cole et al, 2013;Le et al, 2015a,b;Wu et al, 2015;Le T. T. B. et al, 2017;Herdes et al, 2018;Obliger et al, 2018;Simoes Santos et al, 2018) in nanoporous environments differs from bulk behaviors due to changes in the structure and affinity of confined liquids (Wang H. et al, 2016;Johnston, 2017) and gases (Yuan et al, 2015;Sun et al, 2016aSun et al, ,b, 2017Wang S. et al, 2016a,b) for the solid interfaces. With increasing interest in enhanced gas recovery coupled with subsurface CO 2 storage, a fundamental understanding of the changes in the structure of CO 2 and CH 4 and transport properties of these gases through water-bearing nanoporous environments provides a scientific basis for the observed fate and transport of these gases at the field scale (Glezakou and McGrail, 2013;Gadikota et al, 2017;Gadikota, 2018;Gadikota and Allen, 2018).…”

Section: Introductionmentioning

confidence: 99%

“…The chemistry of the solid interface has a significant impact on the diffusion and adsorption of different fluids (Schaef et al, 2013(Schaef et al, , 2015Lee et al, 2014Lee et al, , 2017Kadoura et al, 2016;Sun et al, 2016b;Fazelabdolabadi and Alizadeh-Mojarad, 2017;Gadikota et al, 2017). In addition to the chemistry of the solid interface, the pore size had a strong influence on the diffusivity of fluids.…”

Section: Introductionmentioning

confidence: 99%

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The Effect of Hydration on the Structure and Transport Properties of Confined Carbon Dioxide and Methane in Calcite Nanopores

Mohammed

Gadikota

2018

Front. Energy Res.

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With increasing interest in using or displacing confined water for CH 4 recovery or CO 2 storage in nanoporous environments, understanding the organization and diffusion of gases is confined water environments is essential. In this study, the effect of hydration on the structure and diffusivity of confined carbon dioxide (CO 2) and methane (CH 4) in 2 nm slit-shaped calcite nanopore was studied using classical molecular dynamics simulations. The absence of confined water and the effect of different water concentrations including one layer of confined water composed of 150 water molecules, 500 water molecules, and 1,296 water molecules that correspond to the density of bulk water of 1 g/cm 3 on the structural arrangement and diffusivity of confined CO 2 and CH 4 were investigated. Water molecules were found to influence the anisotropic distribution and mobility of confined CO 2 and CH 4 significantly by altering the structures of the adsorbed gas layers onto the calcite surfaces. The preferential adsorption of water on calcite surface over CO 2 and CH 4 resulted in the displacement of the adsorbed gas molecules toward the center of the pore. This water-induced displacement impacts the diffusivity of the confined gases by enabling transport through the center of the pore where there are fewer intermolecular collisions and less steric hindrance for transporting the molecules. Therefore, the diffusivity of CO 2 and CH 4 is higher in the presence of a single water layer as opposed to in pores without water. Energetic calculations showed that van der Waals and electrostatic interactions contributed to the affinity of CO 2 for calcite surfaces, while van der Waals interactions dominate CH 4 interactions with calcite and the surrounding water molecules. The anisotropic variations in the diffusivities of confined fluids emerge from changes in the organization of confined fluids and potential differences in the free energy distributions as a function of the orientation of the calcite surface. These findings suggest that any efforts to potentially engineer the nano-scale pore environment in calcite for enhanced gas recovery or storage will require us to consider the organization and anisotropic transport behaviors of confined fluids.

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Section: Evaluation Of Forcefieldsmentioning

confidence: 99%

Section: Evaluation Of Forcefieldsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

The Effect of Hydration on the Structure and Transport Properties of Confined Carbon Dioxide and Methane in Calcite Nanopores

Mohammed

Gadikota

2018

Front. Energy Res.

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Investigation of Irreversible CO2 Interactions with Clay Minerals for the Passive Regulation of CO2 in Indoor Environments

Arris-Roucan,

Du,

Brumaud

et al. 2024

RILEM Bookseries

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The Magnetic Suspension Balance: 40 Years of Advancing Densimetry and Sorption Science

Yang,

Kleinrahm,

McLinden

et al. 2023

Int J Thermophys

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This paper reviews the 40-year evolution and application of the magnetic suspension balance (MSB) and discusses some challenging issues of the technique. An MSB, as defined herein, is a magnetic suspension coupling (MSC) connected to an analytical balance. With an MSC, an object can be weighed in a different environment than the balance itself, making it possible for contactless weighing. Over the past 40 years, the MSB has been commonly used in research areas requiring accurate object weighings, notably gas density measurements by MSB-based densimeters and gas adsorption measurements by MSB-based sorption analyzers. More than 15 MSB-based densimeters have been built to date; these are generally called two-sinker densimeter and single-sinker densimeter. They have produced highly accurate density data of many pure fluids and fluid mixtures. These data serve as the basis for the development of reference equations of state, which play an essential role in various industrial and scientific areas. Moreover, such systems are central to the metrology program of many countries. The MSB technique is also very successful in adsorption science: more than 85 MSB-based sorption analyzers have been set up in over 20 countries. The number of new MSB-based sorption analyzers, and peer-reviewed publications resulting from them, are both increasing exponentially since 2004. They have produced highly reliable gas adsorption data at high pressures for many applications, mainly in the energy and environmental sectors. Although further development of innovative instruments based on the MSB is threatened by the proprietary nature of MSB technology, the development will continue, e.g., toward cryogenic measurements and a more compact design.

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Hydrophobic Solvation of Gases (CO₂, CH₄, H₂, Noble Gases) in Clay Interlayer Nanopores

Cited by 56 publications

References 106 publications

The Effect of Hydration on the Structure and Transport Properties of Confined Carbon Dioxide and Methane in Calcite Nanopores

The Effect of Hydration on the Structure and Transport Properties of Confined Carbon Dioxide and Methane in Calcite Nanopores

Investigation of Irreversible CO2 Interactions with Clay Minerals for the Passive Regulation of CO2 in Indoor Environments

The Magnetic Suspension Balance: 40 Years of Advancing Densimetry and Sorption Science

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