Molecular dynamics simulations of interactions of organic molecules found in oil with smectite: Influence of brine chemistry on oil recovery

Szczerba, Marek; McCarty, Douglas K.; Derkowski, Arkadiusz; Kowalik, Mariola

doi:10.1016/j.petrol.2020.107148

Cited by 19 publications

(8 citation statements)

References 25 publications

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“…Montmorillonite (MT) is an aluminum silicate mineral clay with a huge surface area, strong absorptive capacity, and ion exchange capabilities, so it may be used to adsorb pathogenic bacteria and toxins [ 9 ]. Montmorillonite consists of two outer titans of silicon sandwiched between the inner aluminum layer, and exchangeable cations are quickly replaced by other cations between structural sheets [ 10 ].…”

Section: Introductionmentioning

confidence: 99%

Modified Montmorillonite Improved Growth Performance of Broilers by Modulating Intestinal Microbiota and Enhancing Intestinal Barriers, Anti-Inflammatory Response, and Antioxidative Capacity

et al. 2022

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This study aims to explore the effects of modified montmorillonite (MMT, copper loading) on the growth performance, gut microbiota, intestinal barrier, antioxidative capacity and immune function of broilers. Yellow-feathered broilers were randomly divided into control (CTR), modified montmorillonite (MMT), and antibiotic (ANTI) groups. Results revealed that MMT supplementation increased the BW and ADG and decreased the F/R during the 63-day experiment period. 16S rRNA sequencing showed that MMT modulated the cecal microbiota composition of broilers by increasing the relative abundance of two phyla (Firmicutes and Bacteroidetes) and two genera (Bacteroides and Faecalibacterium) and decreasing the abundance of genus Olsenella. MMT also improved the intestinal epithelial barrier indicated by the up-regulated mRNA expression of claudin-1, occludin, and ZO-1 and the increased length of microvilli in jejunum and the decreased levels of DAO and D-LA in serum. In addition, MMT enhanced the immune function indicated by the increased levels of immunoglobulins, the decreased levels of MPO and NO, the down-regulated mRNA expression of IL-1β, IL-6, and TNF-α, and the up-regulated mRNA expression of IL-4 and IL-10. Moreover, MMT down-regulated the expression of jejunal TLRs/MAPK/NF-κB signaling pathway-related genes (TLR2, TLR4, Myd88, TRAF6, NF-κB, and iNOS) and related proteins (TRAF6, p38, ERK, NF-κB, and iNOS). In addition, MMT increased the antioxidant enzyme activities and the expression of Nrf2/HO-1 signaling pathway-related genes and thereby decreased the apoptosis-related genes expression. Spearman’s correlation analysis revealed that Bacteroides, Faecalibacterium, and Olsenella were related to the inflammatory index (MPO and NO), oxidative stress (T-AOC, T-SOD, and CAT) and intestinal integrity (D-LA and DAO). Taken together, MMT supplementation improved the growth performance of broilers by modulating intestinal microbiota, enhancing the intestinal barrier function, and improving inflammatory response, which might be mediated by inhibiting the TLRs/MAPK/NF-κB signaling pathway, and antioxidative capacity mediated by the Nrf2/HO-1 signaling pathway.

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Section: Introductionmentioning

confidence: 99%

Modified Montmorillonite Improved Growth Performance of Broilers by Modulating Intestinal Microbiota and Enhancing Intestinal Barriers, Anti-Inflammatory Response, and Antioxidative Capacity

et al. 2022

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“…Molecular simulation is an effective method to explore the microstructure changes and interaction mechanisms at the molecular and atomic levels. By constructing mineral models corresponding to different reservoirs, such as sandstone, carbonate, organic kerogen, and inorganic clay minerals, it has been widely used to explore important mechanisms such as fluid adsorption, displacement, and migration under the micropore throat structure of reservoirs. − More and more scholars have revealed the micromechanism of CO 2 enhanced oil recovery and storage through molecular simulation. − By using molecular dynamics simulation methods, Chilukoti et al studied the structure and mass transport properties of different n -alkanes on quartz. Santo and Striolo groups , explored the competitive adsorption between CO 2 and alkanes in the nanopores and clarified the mechanism of CO 2 stripping alkanes.…”

Section: Introductionmentioning

confidence: 99%

Miscibility Characteristics of CO₂–Oil in Tight Sandstone Reservoirs: Insights from Molecular Dynamics Simulations

Liu,

Wang,

Yang

et al. 2024

ACS Omega

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Identifying the microscopic mechanism of CO 2 −oil miscibility is significant for the CO 2 enhanced oil recovery (CO 2 − EOR) in tight sandstone reservoirs. In this work, the effects of oil composition, formation pressure, temperature, and methane content on the characteristics of the CO 2 −oil miscibility were systematically studied by molecular simulation methods. According to the change of oil−gas centroid displacement, the CO 2 −oil miscibility behavior was divided into four stages: rapid diffusion, CO 2 dissolution and oil swelling, competitive adsorption and oil film detachment, and complete miscibility or dynamic equilibrium stability. The results showed that light or medium component oil is more easily miscible with CO 2 under reservoir conditions. The changes in temperature and pressure will greatly influence the oil−gas miscibility. Increasing the temperature is conducive to reducing the adsorption energy between oil and quartz, thus improving the miscibility of CO 2 and heavy component oil. However, the static swelling effects of CO 2 alone cannot effectively displace the heavy component oil on quartz. The CO 2 diffusion coefficient perpendicular to the quartz surface does not increase continuously with the temperature increase due to the adsorption of oil and quartz. There is a critical temperature range of 320−340 K, which makes the miscibility effects the best. A small amount of CH 4 can enhance the interaction energy between the two phases of oil and gas, thus promoting the miscibility of CO 2 and oil at the interface. However, it is not conducive to oil film detachment, with the CH 4 content increasing.

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“…As the dominant mineral in shale, clay minerals play critical roles in both conventional and unconventional reservoirs and normally contribute to the formation of abundant nanopores and connected networks in shale reservoirs. − It is difficult to investigate the migration processes and interfacial interactions of hydrocarbons in the nanopore systems only based on traditional methods. − Over the past decade, molecular dynamics (MD) simulations have been extensively employed to study the hydrodynamics of the oil–brine fluids confined in clay nanopores. ,− Based on MD simulations, Xiong and Devegowda observed the slowed diffusion of oil in clay nanopores at both high and low salinities. Our previous studies indicate that the cation complexes on the pore wall, associated with the clay layer charge, significantly impact the distribution and mobility of oil. , Szczerba et al found that the oil mobility depends mainly on the effective hydration sphere of the cations adsorbed on pore walls. Alizadehmojarad et al revealed the effect of different surfactants on the movability of oil in planar pores and slit pore-throats.…”

Section: Introductionmentioning

confidence: 99%

“…Our previous studies indicate that the cation complexes on the pore wall, associated with the clay layer charge, significantly impact the distribution and mobility of oil. 41,52 Szczerba et al 50 found that the oil mobility depends mainly on the effective hydration sphere of the cations adsorbed on pore walls. Alizadehmojarad et al 53 revealed the effect of different surfactants on the movability of oil in planar pores and slit pore-throats.…”

Section: ■ Introductionmentioning

confidence: 99%

Molecular Insights into the Salinity Effects on Movability of Oil–Brine in Shale Nanopore-Throat Systems

Cheng,

Lu,

et al. 2023

Langmuir

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Low-salinity flooding has been well recognized as a promising strategy to increase shale oil recovery, but the underlying mechanism remains unclarified, especially for complex nanopore networks filled with oil–brine fluids. In this study, the pressure-driven flow of an oil–brine fluid with varying salinities in shale nanopore-throat channels was first investigated based on molecular dynamics simulations. The critical pressure driving oil to intrude into a nanothroat filled with brine of varying salinities was determined. Simulation results indicate that the salinity of brine exhibits great effects on the movability of oil, and low salinity favors the increase of oil movability. Further analysis of the interactions between fluid and pore walls as well as the displacement pressures reveals dual effects of brine salinity on oil transportation in a nanopore-throat. On the one hand, hydrated cations anchoring onto throat walls enlarge the effective flow width in the throat before the hydration complexes reach the maximum. On the other hand, the interfacial tension between oil and brine increases with the brine salinity, which increases the capillary resistance and leads to a higher displacement pressure. These findings highlight the effects of brine salinity on oil movability in a nanopore-throat, which will promote the understanding of oil accumulation and dissipation in petroleum systems, as well as help to develop enhanced oil recovery.

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Molecular dynamics simulations of interactions of organic molecules found in oil with smectite: Influence of brine chemistry on oil recovery

Cited by 19 publications

References 25 publications

Modified Montmorillonite Improved Growth Performance of Broilers by Modulating Intestinal Microbiota and Enhancing Intestinal Barriers, Anti-Inflammatory Response, and Antioxidative Capacity

Modified Montmorillonite Improved Growth Performance of Broilers by Modulating Intestinal Microbiota and Enhancing Intestinal Barriers, Anti-Inflammatory Response, and Antioxidative Capacity

Miscibility Characteristics of CO₂–Oil in Tight Sandstone Reservoirs: Insights from Molecular Dynamics Simulations

Molecular Insights into the Salinity Effects on Movability of Oil–Brine in Shale Nanopore-Throat Systems

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Molecular dynamics simulations of interactions of organic molecules found in oil with smectite: Influence of brine chemistry on oil recovery

Cited by 19 publications

References 25 publications

Modified Montmorillonite Improved Growth Performance of Broilers by Modulating Intestinal Microbiota and Enhancing Intestinal Barriers, Anti-Inflammatory Response, and Antioxidative Capacity

Modified Montmorillonite Improved Growth Performance of Broilers by Modulating Intestinal Microbiota and Enhancing Intestinal Barriers, Anti-Inflammatory Response, and Antioxidative Capacity

Miscibility Characteristics of CO2–Oil in Tight Sandstone Reservoirs: Insights from Molecular Dynamics Simulations

Molecular Insights into the Salinity Effects on Movability of Oil–Brine in Shale Nanopore-Throat Systems

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Miscibility Characteristics of CO₂–Oil in Tight Sandstone Reservoirs: Insights from Molecular Dynamics Simulations