Molecular dynamics computations of brine-CO2/CH4-shale contact angles: Implications for CO2 sequestration and enhanced gas recovery

Yu, Xinran; Li, Jing; Chen, Zhangxin; Wu, Keliu; Zhang, Linyang; Hui, Gang; Yang, Min

doi:10.1016/j.fuel.2020.118590

Cited by 46 publications

(32 citation statements)

References 79 publications

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“…Similarly, the wetting behavior of a shale gas reservoir governs the initial fluid distribution of the system while the wettability alteration after CO 2 injection, governed by a shale/CH 4 /CO 2 /brine system, explains the fluid distribution during CO 2 enhanced methane recovery. The current literature reviewed here, although very limited, indicates an increase in shale CO 2 wettability with increasing injection pressures and CO 2 mole fractions . This can be attributed to a higher adsorption capacity of CO 2 in shales when compared to CH 4 under the same thermophysical conditions as evidenced by experimental observations , and theoretical predictions. , …”

Section: Implications For Shale Wettability Data and Challengesmentioning

confidence: 54%

“…However, molecular dynamics simulations for shale/brine systems are currently very limited (Table ). Note that previous studies have utilized pure and oxidized graphene models to represent an organic pore surface in shales. ,, …”

Section: Molecular Dynamics Studies On Shale Wettabilitymentioning

confidence: 99%

“…Note that previous studies have utilized pure and oxidized graphene models to represent an organic pore surface in shales. 47,131,132 4.1. Effect of Pressure and Temperature on Shale Wettability Predicted via Molecular Dynamics Simulations.…”

Section: Molecular Dynamics Studies On Shalementioning

confidence: 99%

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Shale Wettability: Data Sets, Challenges, and Outlook

2021

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The wetting characteristics of shale rocks at representative subsurface conditions remain an area of active debate. A precise characterization of shale wettability is essential for enhanced oil and gas recovery, containment security during CO 2 geo-storage, and flow back efficiency during hydraulic fracturing. While several methods were utilized in the literature to evaluate shale wettability (e.g., contact angle measurements, spontaneous imbibition method ,and NMR method), we here review the recently published data sets on shale contact angle measurements. The objectives of this review are to (a) develop a repository of the recent shale wettability data sets using contact angle measurements at high pressure and temperature (HPHT) conditions, (b) explore the factors influencing shale wettability, (c) identify potential limitations associated with contact angle methods, and (d) provide a research outlook for this area. On the basis of the data reviewed here, we conclude the following: (1) Shale/oil/brine systems demonstrate water-wet to strongly oil-wet wetting behaviors. (2) Shale/CO 2 /brine systems are usually weakly water-wet to CO 2 -wet. (3) Shale/CH 4 /brine systems are weakly water-wet. The key contributing factors that underpin this high shale wettability variability include, but are not limited to, operating pressure and temperature conditions, total organic content (TOC), mineral matter, and thermal maturity conditions. Thus, this review provides a succinct analysis of the shale wettability contact angle data sets and affords an overview of the current state of the art technology and possible future developments in this area to enhance the understanding of shale wettability.

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Section: Implications For Shale Wettability Data and Challengesmentioning

confidence: 54%

Section: Molecular Dynamics Studies On Shale Wettabilitymentioning

confidence: 99%

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Shale Wettability: Data Sets, Challenges, and Outlook

2021

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“…The MD method was adopted for diffusion analysis. , Using the forcite module in Materials Studio, the following parameters were set, smart algorithm, the ensemble of NVT in which the temperature is set as consistent with the buried depth, the simulation time of 1 × 10 –9 s, the time step of 5 × 10 –16 s, a structure was output at every 200 steps, the temperature was controlled by the nose function, the force field of universal, the cutoff radius of 8.5 Å, the spline width of 1 Å, and the buffer width of 0.5 Å.…”

Section: Model and Computational Methodsmentioning

confidence: 99%

Methane/Carbon Dioxide Adsorption and Diffusion Performances at Different Mineral Compositions and Buried Depth Conditions

Dai

Tian

et al. 2021

Energy Fuels

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This study employed the molecular dynamics (MD) and grand canonical Monte-Carlo (GCMC) methods to investigate the adsorption and diffusion performances of methane and carbon dioxide in illite, montmorillonite, and calcite and to explore their molecular dynamic properties under different buried depths. The results suggested that, in the adsorption simulation, with the increase in buried depths, the adsorption capacities and adsorption heats of illite and montmorillonite for methane and carbon dioxide at the buried depths of 0−6 km first showed an increase and then a decrease, while those of calcite showed a continuous decreasing trend. The adsorption capacity for methane conformed to the following order: montmorillonite > illite > calcite, while that for carbon dioxide followed the order of montmorillonite > calcite > illite. The adsorption capacities of these three minerals for carbon dioxide were superior to those for methane. In the diffusion simulation, at the buried depths of 0−6 km, the self-diffusion coefficients of methane and carbon dioxide first showed a decrease and then an increase. In the mixed adsorption, methane was more susceptible to competitive adsorption, and the competitive adsorption between methane and carbon dioxide was more obvious in montmorillonite.

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“…Numerous simulations were conducted to investigate the interaction between CO 2 and oil compounds in nanopores through MD technology. Yu et al (2020) studied the contact angle of water and brine as a function of temperature, pressure, salinity, ion type, and gas content by using MD simulation and compared the results with the literature data. Zhao et al (2020) 2021) studied the intermolecular interactions between crude oil compositions including saturated hydrocarbons, aromatic hydrocarbons, resins, asphaltenes, and amphoteric surfactants 3-(decyl dimethylhydrazone) propane-1-sulfonates (DDPS).…”

Section: Introductionmentioning

confidence: 99%

Movement behavior of residual oil droplets and CO2: insights from molecular dynamics simulations

Luo

Liu

et al. 2022

J Petrol Explor Prod Technol

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After primary and secondary recovery of tight reservoirs, it becomes increasingly challenging to recover the remaining oil. Therefore, improving the recovery of the remaining oil is of great importance. Herein, molecular dynamics simulation (MD) of residual oil droplet movement behavior under CO2 displacement was conducted in a silica nanopores model. In this research, the movement behavior of CO2 in contact with residual oil droplets under different temperatures was analyzed, and the distribution of molecules number of CO2 and residual oil droplets was investigated. Then, the changes in pressure, kinetic energy, potential energy, van der Waals' force, Coulomb energy, long-range Coulomb potential, bond energy, and angular energy with time in the system after the contact between CO2 and residual oil droplets were studied. At last, the g(r) distribution of CO2–CO2, CO2-oil molecules, and oil molecules-oil molecules at different temperatures was deliberated. According to the results, the diffusion of CO2 can destroy residual oil droplets formed by the n-nonane and simultaneously peel off the n-nonane molecules that attach to SiO2 and graphene nanosheets (GN). The cutoff radius r of the CO2–CO2 is approximately 0.255 nm and that of the C–CO2 is 0.285 nm. The atomic force between CO2 and CO2 is relatively stronger. There is little effect caused by changing temperature on the radius where the maximum peak occurs in the radial distribution function (RDF)-g(r) of CO2–CO2 and C–CO2. The maximum peak of g(r) distribution of the CO2–CO2 in the system declines first and then rises with increasing temperature, while that of g(r) distribution of C–CO2 changes in the opposite way. At different temperatures, after the peak of g(r), its curve decreases with the increase in radius. The coordination number around C9H20 decreases, and the distribution of C9H20 becomes loose.

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Molecular dynamics computations of brine-CO2/CH4-shale contact angles: Implications for CO2 sequestration and enhanced gas recovery

Cited by 46 publications

References 79 publications

Shale Wettability: Data Sets, Challenges, and Outlook

Shale Wettability: Data Sets, Challenges, and Outlook

Methane/Carbon Dioxide Adsorption and Diffusion Performances at Different Mineral Compositions and Buried Depth Conditions

Movement behavior of residual oil droplets and CO2: insights from molecular dynamics simulations

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