Determination of CO2 diffusivity in subsurface systems using molecular dynamics simulation

Aliu, Oluwaseyi; Sakidin, Hamzah; Foroozesh, Jalal; Sikiru, Surajudeen

doi:10.1063/5.0018070

Cited by 9 publications

(6 citation statements)

References 14 publications

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“…In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton’s equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanic force fields. MD simulation is used by many researchers in the oil and gas industry as an alternative economical method for the measurement of CO 2 diffusion at different pressure and temperature variations, and also the effect of rock mineral, water content, and ions can be easily controlled in the MD simulation. − …”

Section: Determination Of Gas Diffusivity Using Molecular Dynamics Si...mentioning

confidence: 99%

“…Zhao et al , and Hu et al . found that the self-diffusion coefficient of CO 2 in coal increased with the temperature, while conflicting findings were reported about the effect of the pressure on CO 2 diffusion in coal. − Similarly, Aliu et al studied the self-diffusion coefficient of CO 2 in oil–brine–sandstone systems at various pressures and temperatures and the sole CO 2 diffusion coefficient in brine with different ions at a fixed temperature and pressure. They found that an increase in the pressure and temperature leads to an increase in the diffusion coefficient of CO 2 in oil–brine–sandstone systems.…”

Section: Determination Of Gas Diffusivity Using Molecular Dynamics Si...mentioning

confidence: 99%

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CO₂ Diffusion and Dispersion in Porous Media: Review of Advances in Experimental Measurements and Mathematical Models

et al. 2021

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CO 2 molecular diffusion in subsurface porous media is one of the key mechanisms in high-pressure−high-temperature CO 2 geosequestration and CO 2 -based enhanced oil recovery projects. The mass transfer rate of injected supercritical CO 2 and its dissolution in reservoir fluids are mainly described by the gas diffusion coefficient. Over the past decades, numerous efforts have been made to investigate the CO 2 molecular diffusion process in both hydrocarbon reservoirs and saline aquifers. However, various experimental methods and mathematical models with simplified assumptions were used to determine the CO 2 diffusivity, which sometimes led to inaccurate or contradicting results. Hence, it is essential to critically review and compare the CO 2 -diffusion-related literature for better application in geoscience, chemical, and petroleum engineering fields. In this review, we critically review the physics of CO 2 diffusion in porous and nanoporous media, including the diffusion theory, factors affecting the CO 2 diffusion coefficient in hydrocarbon reservoirs and saline aquifers, analysis of laboratory measurement methods, their advantages and disadvantages and limitations, and also evaluation of previously developed mathematical models and their uncertainties and empirical correlations, in detail. Additionally, we briefly discuss CO 2 dispersion in porous media from various aspects. Finally, potential research areas related to CO 2 diffusion in porous media are proposed.

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Section: Determination Of Gas Diffusivity Using Molecular Dynamics Si...mentioning

confidence: 99%

Section: Determination Of Gas Diffusivity Using Molecular Dynamics Si...mentioning

confidence: 99%

CO₂ Diffusion and Dispersion in Porous Media: Review of Advances in Experimental Measurements and Mathematical Models

et al. 2021

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“…At the same time, the lowest is recorded when the temperature is 298K, which has a direct (although not necessarily linear) impact on the predicted diffusion coe cients of CO 2 at different temperatures, as shown in Figure (14). Table 4 demonstrates the direct dependency of diffusivity on temperature gradient since the maximum diffusivity is recorded at the highest temperature value, making it a crucial parameter to consider during CO 2 sequestration [51]. The connection between adsorption quantity, temperature, and pressure in a binary system was nearly identical to that of a single component.…”

Section: Analysis Of Adsorption Process Of Gases Along Quartz Surfacementioning

confidence: 89%

“…CO 2 , H 2 , and N 2 diffusivity in quartz surface were determined at temperatures 343K, 353K, 363K, 373K, and 393K with a pressure range of 500psi to 2500psi. In contrast, the pressure was altered four times to examine its in uence on the diffusion coe cient at a constant temperature (393K) [51,52].…”

Section: Analysis Of Adsorption Process Of Gases Along Quartz Surfacementioning

confidence: 99%

H2-quartz and cushion gas-quartz intermolecular interactions: implications for hydrogen geo-storage in sandstone reservoirs

Sikiru,

Al-Yaseri,

Yekeen

et al. 2024

Adsorption

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Emissions of carbon dioxide (CO 2 ) from fossil fuel usage continue to be an incredibly challenging problem to the attainment of CO 2 free global economy; carbon Capture and Storage (CCS) and the substitution of fossil fuel with clean hydrogen have been identi ed as signi cant primary techniques of achieving net zero carbon emissions. However, predicting the number of gas trapped in the geological storage media effectively and safely is essential in attaining decarbonisation objectives and the hydrogen economy. Successful underground storage of carbon dioxide and hydrogen depends on the wettability of the storage/cap rocks as well as the interfacial interaction between subsurface rocks, the injected gas, and the formation of brine. A key challenge in determining these factors through experimental studies is the presence of con icting contact angle data and the di culty of accurately replicating subsurface conditions in the laboratory. To address this issue, molecular dynamics simulations offer a microscopic approach to recreating subsurface conditions and resolving experimentally inconsistent results. Herein, we report the molecular dynamics simulation results for hydrogen (H 2 ) and cushion gas ( e.g., CO 2 and N 2 ) on quartz surfaces to understand the capillary and trapping of these gases in sandstone formations. The results of these three gasses were compared to one another. The simulation predictions showed that the intermolecular interactions at the CO 2 -quartz surface area are more substantial than at the N 2 and H 2 -quartz interface, suggesting that the quartz surface is more CO 2 -wet than N 2 and H 2 -wet under the same circumstances. In addition, it was found that CO 2 has a substantially higher adsorption rate (~ 65 Kcal/mol) than N 2 (~ 5 Kcal/mol) and H 2 (~ 0.5 Kcal/mol). This phenomenon can be explained by the fact that CO 2 density is substantially larger than N 2 /H 2 density at the same geo-storage conditions. As a result, CO 2 could be the most favorable cushion gas during underground hydrogen storage (UHS) because a higher CO 2 residual is expected compared to H 2 . However, due to the Van der Waal Interaction force with quartz, only a small amount of H 2 can be withdrawn.

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“…Adoption of NF to ease porous media related activities is further gaining attention owing to the industrial importance of natural and practical applications like oil extraction, molten metals infiltration, geothermal activities, building insulation, reservoir operation, transport processes including soil nutrient and gas sequestration [25][26][27][28][29][30][31][32] ; as the challenges of heat/mass transfer need to be optimally surmounted. One of the chemical enhanced oil recovery (EOR) techniques tagged NF EOR is in vogue as it has been proven that NP dispersion influences wettability alteration or reduces oil viscosity to improve oil recovered from the reservoir.…”

Section: Introductionmentioning

confidence: 99%

Nanofluid influenced convective heat transfer and nanoparticles dispersion in porous media with a two‐phase lattice Boltzmann analysis

2021

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In this study, a two‐phase lattice Boltzmann model (LBM) is developed and verified to study natural convective heat transfer in a porous medium that is fully saturated with Zn–H2O nanofluid (NF). Zinc, being an environmentally friendly material, is selected as the nanoparticle (NP) here. We aim to analyze NP heat enhancement augmentation and dispersion during NF transport at different Rayleigh number (Ra) values, various porosity ( ε), and varying nanoparticle volume fraction (NVF). The equations of flow (velocity), temperature (energy), and NVF fields in porous media are solved numerically. Physical parameters of Rayleigh number, NVF, and Darcy number (Da) are varied to examine their effects on flow patterns (streamlines), temperature distribution (Isotherms), and NP spread (dispersion). Nusselt number is calculated to elucidate its relationship with Ra, Da, and NVF. Results show that Nusselt number increases upon Ra and Da numbers increment thereby accounting for convective heat transfer augmentation. However, it is noted that at Ra = 105; ε = 0.4 and 0.9, the effects of varying NVF are almost the same, thereby suggesting an optimum for positive NP effect. An improved NP dispersion leading to good suspension stability for optimum Zn NP performance is observed with a higher temperature gradient at italicRa = 10 5, italicDa = 10 − 2 compared to italicDa = 10 − 4, where NP sedimentation is noticed. Likewise, an increase of NVF suggests an increase in Nusselt number until a certain optimum. This study provides deeper insight into NP dynamics and their heat transfer behavior in porous media using LBM.

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Determination of CO2 diffusivity in subsurface systems using molecular dynamics simulation

Cited by 9 publications

References 14 publications

CO₂ Diffusion and Dispersion in Porous Media: Review of Advances in Experimental Measurements and Mathematical Models

CO₂ Diffusion and Dispersion in Porous Media: Review of Advances in Experimental Measurements and Mathematical Models

H2-quartz and cushion gas-quartz intermolecular interactions: implications for hydrogen geo-storage in sandstone reservoirs

Nanofluid influenced convective heat transfer and nanoparticles dispersion in porous media with a two‐phase lattice Boltzmann analysis

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Determination of CO2 diffusivity in subsurface systems using molecular dynamics simulation

Cited by 9 publications

References 14 publications

CO2 Diffusion and Dispersion in Porous Media: Review of Advances in Experimental Measurements and Mathematical Models

CO2 Diffusion and Dispersion in Porous Media: Review of Advances in Experimental Measurements and Mathematical Models

H2-quartz and cushion gas-quartz intermolecular interactions: implications for hydrogen geo-storage in sandstone reservoirs

Nanofluid influenced convective heat transfer and nanoparticles dispersion in porous media with a two‐phase lattice Boltzmann analysis

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CO₂ Diffusion and Dispersion in Porous Media: Review of Advances in Experimental Measurements and Mathematical Models

CO₂ Diffusion and Dispersion in Porous Media: Review of Advances in Experimental Measurements and Mathematical Models