Permeability Trends Research Articles

Calculation model of shale fracture compressibility and evolution of permeability under water-bearing conditions

Water saturation of shale reservoirs significantly influences the permeability and compressibility of propped fractures. This study focused on the Longmaxi Formation shale reservoir in northern Guizhou, China, where the permeability of water–saturated shale under varying gas and confining pressures was measured. A compressibility model for proppant embedment and compaction deformation was developed and validated against the experimental results. This study examined the compressibility of supported fractures considering water–rock interactions and elucidated the intrinsic relationship between compressibility and water saturation. The findings demonstrated a decreased trend in shale fracture permeability with increasing water saturation under identical conditions. Compared to dry shale, the permeability decreased by 1.2%–16.4% and 2.0%–17.8% at water saturation of 15% and 50%, respectively. The results of the model calculations demonstrate that fracture compressibility is contingent on the degree of variation of the fracture width. Prolonged water–rock interactions intensified the variation in the fracture width increasing the compressibility under the same stress conditions. As the water saturation increased from 0% to 50%, the fracture closure rate increased from 0.034 to 0.179 with the increase in effective stress. Increased water saturation also increases the sensitivity of the fracture compressibility to effective stress while decreasing the elastic modulus of the rock, thereby enhancing the proppant embedment depth and significantly increasing the fracture compressibility. This study provides critical insights into the dynamic evolution of fracture permeability during hydraulic fracturing and offers valuable implications for gas production forecasting.

Study on the Mechanical and Permeability Evolution of a Composite Rock Mass in an Aquifuge Under Hydraulic Coupling

The lithology and composition type of an aquifuge in overburden play a crucial role in influencing the crack evolution and permeability changes of the aquifuge. This study utilized the high-temperature and high-pressure rock triaxial seepage test system to conduct triaxial compression tests on mudstone, sandstone, and their combined rock samples. The mechanical characteristics and permeability evolution of each lithology law during the failure were investigated. Furthermore, computed tomography (CT) scanning technology was utilized for the three-dimensional (3D) reconstruction and theoretical permeability calculation of single and combined rock samples. The results indicated that the stress–strain curves for single and combined rock samples exhibited similar patterns, which were divided into four stages: pore compaction, linear elasticity, yield deformation, and post-peak residual deformation. The peak strength of rock samples positively correlated with confining pressure. Permeability trends for mudstone and sandstone exhibited an “N”-type pattern characterized by “slow decrease–gradual stabilization–sudden increase–rebound decrease”, while the permeability of mudstone–sandstone combined rock followed a “U”-type pattern of “initial decrease–stabilization–subsequent increase”. Notably, the permeability of the combined rock samples was significantly lower compared to the single rock samples. The failure mode indicated that fractures in a single rock sample transversed the entire sample, whereas failures in the combined rock samples were confined to the mudstone component. This observation accounted for the differences in the permeability changes between the rock sample types. Additionally, the theoretical permeability results from the 3D reconstruction correlated with the experimental results.

Chromatographic Determination of Permeability-Relevant Lipophilicity Facilitates Rapid Analysis of Macrocyclic Peptide Scaffolds.

Hydrocarbon-determined shake-flask measurements have demonstrated great utility for optimizing lipophilicity during early drug discovery. Alternatively, chromatographic methods confer reduced experimental error and improved handling of complex mixtures. In this study, we developed a chromatographic approach for estimating hydrocarbon-water shake-flask partition coefficients for a variety of macrocyclic peptides and other bRo5 molecules including PROTACs. The model accurately predicts experimental shake-flask measurements with high reproducibility across a wide range of lipophilicities. The chromatographic retention times revealed subtle conformational effects and correlated with the ability to sequester hydrogen bond donors in low dielectric media. Estimations of shake-flask lipophilicity from our model also accurately predicted trends in MDCK passive cell permeability for a variety of thioether-cyclized decapeptides. This method provides a convenient, high-throughput approach for measuring lipophilic permeability efficiency and predicting passive cell permeability in bRo5 compounds that is suitable for multiplexing pure compounds or investigating the properties of complex library mixtures.

Water–triglyceride interfaces limit permeability and diffusion of aroma molecules in butter

AbstractInsight into the dynamics of aroma molecules in bulk phases and at water–triglyceride interfaces is crucial for elucidating the aroma release mechanisms in complex dairy products such as butter. This study employs classical, all‐atom molecular dynamics simulations with umbrella sampling to investigate the energetics and kinetics of key aroma‐active compounds, including diacetyl, ‐decalactone, and butyric acid, at interfaces of 1,3‐dipalmitoyl‐2‐oleoylglycerol (POP) in water. The chemical properties of aroma compounds, including polarity, hydrogen bonding, and van der Waals interactions, play a pivotal role in their interaction with interfacial molecules, resulting in unique profiles of the potential of mean force and diffusivity. In particular, ‐decalactone preferentially resides at the interface and accumulates in the triglyceride phase. Aroma permeability through the complexly organized water–triglyceride interface significantly decreases from ‐decalactone to butyric acid, with a less pronounced reduction for diacetyl. Surprisingly, this trend in aroma permeability at interfaces does not coincide with trends in aroma diffusion within both pure bulk phases. This discrepancy is attributed to local, heterogeneous molecular structuring at water–triglyceride interfaces, impeding the interfacial permeation processes and leading to local aroma confinement.Practical Application: Employing a water–POP interface as a case study, the methodology investigates aroma compound diffusion within bulk phases, delineating limitations in aroma permeability in dairy products with extended water–triglyceride interfaces. This is a substep in the aroma release process, contributing to the interpretation of perception studies by sensory panels in human sensory experiments and fostering a deeper understanding of the intricate dynamics inherent to individual compounds.

The Time-Varying Characteristics of Relative Permeability in Oil Reservoirs with Gas Injection

Relative permeability is a critical parameter in reservoir numerical simulation and production prediction, intimately associated with reservoir architecture and fluid property. During gas injection development, substantial alterations in reservoir properties and fluid phase behavior induce dynamic changes in relative permeability. Clearly characterizing the time-varying features of relative permeability is very useful for an understanding of how gas injection influences fluid mobility within the reservoir and enhances recovery rates. In this paper, core displacement experiments are firstly conducted to obtain the characteristics of the relative permeability of oil and gas under various development stages and displacement conditions, further delineating the comprehensive shifts in reservoir properties at different gas injection stages. Subsequently, a novel reservoir numerical simulation method is proposed that considers the spatial and temporal segmentation of relative permeability curves in the reservoir simulation. Finally, a practical application is presented to clarify the effects of injection and production parameters on the development performance of gas flooding oil reservoirs. The results show the following: (i) Significant time-varying characteristics of relative permeability occur throughout gas injection development, in the early stages of gas injection, where most of the reservoir is at the gas injection front, and a rightward shift in relative oil and gas permeability indicates that gas injection promotes oil mobility. Conversely, in the later stages of gas injection, as the reservoir reaches the trailing edge of gas injection, the change trend in relative oil and gas permeability reverses, shifting leftward, thereby exacerbating the gas breakout phenomena. (ii) Increasing the rate of gas injection causes relative oil and gas permeability to move leftward, effectively enhancing the gas volume sweep coefficient and microscopic oil displacement efficiency at lower injection speeds while reducing development performance at higher injection speeds. (iii) An increase in gas injection pressure causes relative oil and gas permeability to shift rightward, and although it reduces residual oil saturation and enhances microscopic oil displacement efficiency, it also intensifies gas breakout phenomena and lowers the gas volume sweep coefficient. This paper provides theoretical guidance and technical support for the design of gas injection strategies, optimization of injection and production parameters, and production forecasting.

Structure and Dynamics of Water in Polysaccharide (Alginate) Solutions and Gels Explained by the Core-Shell Model.

In both biological and engineered systems, polysaccharides offer a means of establishing structural stiffness without altering the availability of water. Notable examples include the extracellular matrix of prokaryotes and eukaryotes, artificial skin grafts, drug delivery materials, and gels for water harvesting. Proper design and modeling of these systems require detailed understanding of the behavior of water confined in pores narrower than about 1 nm. We use molecular dynamics simulations to investigate the properties of water in solutions and gels of the polysaccharide alginate as a function of the water content and polymer cross-linking. We find that a detailed understanding of the nanoscale dynamics of water in alginate solutions and gels requires consideration of the discrete nature of water. However, we also find that the trends in tortuosity, permeability, dielectric constant, and shear viscosity can be adequately represented using the "core-shell" conceptual model that considers the confined fluid as a continuum.

Seepage-stress coupling characteristics of initial damaged glass fiber reinforced concrete under different loading conditions

Different loading methods induce variations in the macroscopic performance of the specimens. In this investigation, experiments were conducted on glass fiber reinforced concrete subjected to varying degrees of damage. Initially, axial compression loading and unloading were performed, followed by continuous axial compression loading. The study elucidates the evolution of permeability and strength characteristics of specimens under these two loading regimes. The experimental results delineate the trend of permeability and its corresponding strength attributes under complex stress paths. It was observed that during the axial compression loading and unloading phases, the permeability of the specimens follows a negative exponential function. As axial pressure increases, internal pores within the specimens were compacted, leading to a reduction in seepage pathways and a significant decline in permeability. At different stages of axial compression (0–5 MPa, 5–15 MPa, 15–25 MPa), the rate of permeability reduction diminishes progressively, with minimal change observed in the high-stress stage. During the unloading phase, due to incomplete recovery of plastic deformation, permeability shows only a limited increase, with the maximum recovery rate being less than 40 %. During the initial phase of continuous axial compression loading, the permeability first diminishes, subsequently entering an elastic stage where it stabilizes. However, upon reaching the point of instability failure due to crack propagation, permeability increases sharply. Additionally, as the number of freeze-thaw cycles rises, the degree of internal damage within the specimen escalates, manifesting as an increase in both pore size and quantity. Notably, the initial permeability and peak strength exhibited opposing trends: after 40 freeze-thaw cycles, initial permeability increased by 36 %, while peak strength decreased by 22 %.

Optimizing full-scale MBR performance: A dual-phase approach for real-time air-scouring and permeate flow modifications

This study reports on an advanced fuzzy logic control system designed to optimize air-scour and permeate flow rates in membrane bioreactors, targeting enhanced energy efficiency and reduced fouling. Developed in two stages, the system integrates real-time monitoring of transmembrane pressure and permeability trends to adjust air-scour rates in response to fouling indicators. The initial simulations indicated potential for a 50 % reduction in air-scour rates, suggesting considerable energy savings. The second stage's refinements, based on empirical validations, yielded a more responsive system, albeit with more conservative operational adjustments for energy savings.Over eight months of full-scale testing, the advanced control system implemented in one of eight filtration lines exhibited lower fouling rates and maintained superior permeability values compared to the other lines. This performance translated into reduced chemical cleaning frequency, thereby affirming the system's efficiency in fouling management. These findings validate the application of fuzzy logic in MBR operations and offer a promising approach for energy-efficient and sustainable wastewater treatment.

Evaluation of top seal capacity by pseudo-capillary pressure model in Suriname offshore Basin

Drilled well data and 3D seismic data are integrated to model the seal capacity of the Late Campanian- Maastrichtian mudstone in the exploration Block 52 operated by PETRONAS Suriname Exploration & Production BV. The study proposes simple relationships between interval velocity and porosity, porosity against permeability, and normal compaction of the mudstone with depth, based on the drilled well data. The most likely model of the top seal capacity suggests a maximum column height to be in the range of 330 – 350 m in the study area for gas. The model also suggests a gradual increase in the top seal risk towards the northeastern direction of the study area which may be due to the effect of sediment fairway from the nearby Demerara High. On the other hand, an increasing trend of top seal capacity towards the southwestern side of the block relates to the possible effect of the thicker deposition of transgressive fine-grained package with more compaction resulting in a decreasing trend of porosity and permeability of the mudstone.

Molecular Dynamics Simulations of the Eye Lens Water Channel Aquaporin 0 from Fish.

Aquaporin 0 (AQP0) plays a key role in water circulation in the eye lens through a variety of functions. In contrast to mammalian genomes, zebrafish contains two aqp0 genes leading to a separation of AQP0 multiple functions between the two gene products, Aqp0a and Aqp0b. A notable feature of the zebrafish AQP0 paralogs is the increased water permeability of Aqp0b relative to Aqp0a as well as a severa lfold increase relative to mammalian AQP0. Here, we report equilibrium molecular dynamics (MD) simulations on the microsecond timescale to identify the structural basis underlying the differences in water permeability between zebrafish AQP0 paralogs and between AQP0 mammalian and fish orthologs. Our simulations are able to reproduce the experimental trends in water permeability. Our results suggest that a substitution of a key Y23 residue in mammalian AQP0 for F23 in fish AQP0 orthologs introduces significant changes in the conformational dynamics of the CS-I structural motif, which, in conjunction with different levels of hydration of the channel vestibule, can account for the differences in permeabilities between fish and mammalian AQP0 orthologs and between zebrafish AQP0 paralogs.

Development of high-performance fiber-reinforced concrete for drilling wellbore walls in highly mineralized strata and its sulfate attack resistanceattack resistance

Metakaolin has been incorporated into high-performance fiber-reinforced concrete for wellbore wall drilling to enhance its durability in strata with highly mineralized water. This study established a benchmark, utilizing fly ash, slag powder, and metakaolin as the factors in an orthogonal test to assess the durability of concrete against sulfate attack. The range analysis and an integrated balance method were employed to optimize the mix proportion, the optimized mix proportion of high-performance concrete was determined as concrete: cement: fly ash: slag powder: metakaolin: pumping agents: gravel: sand: water: polyvinyl alcohol = 1: 0.2: 0.075: 0.05: 0.106: 2.767: 1.556: 0.371: 0.003. The apparent and microscopic morphologies before and after the erosion of both the benchmark group and optimized mix proportion group were investigated. The triaxial permeability tests were conducted on these groups under varying confining pressures to elucidate concrete permeability trends. Additionally, a damage constitutive model for concrete under a sulfate attack was formulated based on the durability tests. This study could provide valuable insights into the industrial utilization of concrete in deep shafts within highly mineralized water strata in Northwestern China.

Deep eutectic solvent engineered GO/ZrO2 nanofiller for mixed matrix membranes: An efficient hydrogen gas separation

AbstractThis study explores fabrication and characterization of mixed matrix membranes (MMMs) for gas separation, employing a cost‐effective solution casting method. Polycarbonate (PC) and polystyrene (PS) blends are combined with graphene oxide (GO) and zirconium dioxide (ZrO2) nanofillers, with and without a deep eutectic solvent (DES) obtained through hydrogen bond exchange. Various MMMs compositions (2–20 wt%) are systematically examined using diverse characterization techniques, including differential scanning calorimetry, thermogravimetric analysis, Fourier transform infrared spectroscopy, scanning electron microscopy, porosity determination, and water contact angle analysis. The MMMs exhibit enhanced gas permeability and selectivity, surpassing conventional membrane materials. Notably, H2 gas permeability reaches outstanding levels, with the composition PC/PS‐DES‐GO/ZrO2 at 20 wt% (PBC20‐IV) demonstrating the highest value of 86.32 Barrer. This superior performance is attributed to the unique properties of ZrO2, increased sorption capacity of GO, and enhanced thermal stability due to DES. Permeability data for CO2, N2, O2, and CH4 also show significant values, aligning with the observed trends in H2 permeability. Robeson's plot for the H2/CO2 gas pair surpasses the 2008 upper bound, placing the MMMs in a novel category for gas separation membranes. The incorporation of DES‐modified nanofiller blend composites presents a promising strategy for the potential production of pure hydrogen.

Cell wall permeability in relation to in vitro starch digestion of pea cotyledon cells

The role of cell wall permeability and rate of starch digestibility in intact cotyledon cells from four different varieties of pea seeds was studied. Pulsed-field gradient nuclear magnetic resonance (PFG NMR) coupled with light and confocal microscopy were employed to evaluate the cotyledon cells' diffusion coefficients and cell wall permeability. The cotyledon cells' diffusion coefficients and cell wall permeability followed a decreasing trend: White/yellow pea > Marrowfat pea > Maple pea > Blue pea. The varying size of internal cavities in the microstructure in the cotyledon cells, as observed by the light and confocal micrographs, may be responsible for this trend. The extent of starch hydrolysis recorded from the cotyledon cells followed the same trend of the cell wall permeability except for Blue pea cotyledon cells. Thus, indicating that the more permeable the cotyledon cell to the starch-degrading enzymes, the higher the extent of intracellular starch hydrolysis. The microstructure changes in the cotyledon cells during digestion also confirmed this observation.

Effect of Sheet Properties of Cellulosic Polyglycidyl Methacrylate-Grafted Fibers in a Cationic Polyacrylamide/SiO2/Anionic Polyacrylamide Retention Aid System.

As increasing fiber hydrophobicity can significantly improve the paper dewatering process, we found that replacing SBKP and HBKP with 0.5% superhydrophobic CPGMA can significantly improve the dewatering of paper sheets. Therefore, it can be concluded that if CPGMA has little effect on paper properties, it will have potential industrial value in the papermaking industry. Consequently, it is necessary to further study the effect of the CPGMAs@CPAM/SiO2/APAM system on paper properties. To evaluate the application potential of the system in the papermaking industry, we investigated the effects of CPGMAs, which replaced the fibers in the stocks, on the paper properties in the CPAM/SiO2/APAM system. The findings demonstrate that as the CPGMA replacement increased, the paper's tensile strength, bursting strength, tear resistance, and folding endurance all declined. The trend can be segmented into two phases: a rapid decrease for substitution amounts below 0.5% and a gradual decline for substitution amounts exceeding 0.5%. When replaced with a small amount of CPGMAs, there was a negligible effect on these properties. Second, the paper air permeability increased with the CPGMA substitution amount in the stock. Furthermore, the trend of paper air permeability can be divided into two stages-a rapid stage with a substitution amount of <0.5% and a slow stage with a substitution amount of >0.5%. A small amount of CPGMAs could distinctly improve the paper's air permeability. Third, CPGMAs, which replaced fibers in the stock, minutely affected the paper formation. A small amount of CPGMAs substantially boosted the efficacy of the process of paper manufacture and certain characteristics of the paper, and it had a negligible impact on the strength of paper. The CPGMAs@CPAM/SiO2/APAM technology has the potential to improve the retention and filtration performance of CPAM/SiO2/APAM.

Steady-state two-phase relative permeability measurements in proppant-packed rough-walled fractures

Understanding multiphase flow in fractures filled with minerals and proppants is vital in various subsurface applications. Limited experimental data have led to reliance on correlations lacking physical basis. We conducted experiments to characterize relative permeability in rough-walled fractures packed with unconsolidated porous media. We tested fractures packed with water-wet 40/70 sand (silica) and surface-coated ceramic proppants. Brine and mineral oil were used as the wetting and non-wetting fluid phases, respectively. Steady-state (SS) drainage (non-wetting-phase displacing wetting-phase) and imbibition (wetting-phase displacing non-wetting-phase) tests were performed under a wide range of saturation histories (full-cycle and scanning-curves) to study relative permeability hysteresis of the propped fractures. Every SS drainage or imbibition test consisted of several discrete points at which fluid saturations and the corresponding relative permeability were measured by varying the fractional flow rates of fluids whilst maintaining a constant total flow rate. We analyzed residual non-wetting phase saturations and relative permeability trends to understand two-phase flow behavior in each proppant pack. High-resolution x-ray microtomography was used to understand the pore-scale topology, wettability, and to provide insights about the pore-scale displacement mechanisms involved in this study. The results showed that commonly used models to estimate relative permeabilities of fractures significantly overestimated the SS brine and oil relative permeabilities (denoted as krw and kro) measured in this study. Further analysis unveiled that the kro values during imbibition exceeded their drainage counterparts in both proppants, the ceramic proppant exhibited a lower initial water saturation and a higher end-point kro permeability at the end of the drainage displacement, as well as higher krw across all flooding processes. Updated fitting parameters for a Brooks-Corey-type relative permeability correlation are introduced. This study presents improved insights, extensive experimentally generated relative permeability data, and an updated relative permeability correlation, which can be collectively utilized to reduce uncertainties associated with continuum-scale forecasts of multiphase flow behavior in fractured subsurface formations.

Evaluation of Drug Blood-Brain-Barrier Permeability Using a Microfluidic Chip.

The blood-brain-barrier (BBB) is made up of blood vessels whose permeability enables the passage of some compounds. A predictive model of BBB permeability is important in the early stages of drug development. The predicted BBB permeabilities of drugs have been confirmed using a variety of in vitro methods to reduce the quantities of drug candidates needed in preclinical and clinical trials. Most prior studies have relied on animal or cell-culture models, which do not fully recapitulate the human BBB. The development of microfluidic models of human-derived BBB cells could address this issue. We analyzed a model for predicting BBB permeability using the Emulate BBB-on-a-chip machine. Ten compounds were evaluated, and their permeabilities were estimated. Our study demonstrated that the permeability trends of ten compounds in our microfluidic-based system resembled those observed in previous animal and cell-based experiments. Furthermore, we established a general correlation between the partition coefficient (Kp) and the apparent permeability (Papp). In conclusion, we introduced a new paradigm for predicting BBB permeability using microfluidic-based systems.

Hybrid Fiber Influence on the Crack Permeability of Cracked Concrete Exposed to Freeze-Thaw Cycles.

This paper describes hybrid fiber's influence on the crack permeability of cracked concrete exposed to freeze-thaw cycles. A permeability setup and a laser-scanning setup have been designed to measure the crack permeability and the fractured surface roughness of cracked hybrid fiber-reinforced concrete, containing polypropylene fiber and steel fiber, under a splitting tensile load. The results show that, when the effective crack width of the specimens is less than 25 μm, the rough crack surface significantly reduces the concrete's crack permeability. As the crack width increases, the effect of the concrete crack surface on crack permeability gradually decreases, and the crack permeability of the concrete is closer to the Poiseuille flow model. The permeability parameter α derived from the Poiseuille flow model is effective for assessing the crack permeability of concrete. Compared to the modified factor ξ of crack permeability, the permeability parameter α can effectively evaluate and quantify the development trend of crack permeability within a certain range of crack widths. The permeability parameter α of SF20PP2.3, subjected to the same freeze-thaw cycles, decreases by 16.3-94.8% compared to PP4.6 and SF40, and SF20PP2.3 demonstrates a positive synergistic effect on the crack impermeability of cracked concrete. The crack impermeability of SF40PP2.3, subjected to the same freeze-thaw cycles, lies between that of PP6.9 and SF60. The roughness of crack surface (X) and the crack permeability (Y) are highly correlated and follow an exponential curve (Y = 1.0415 × 107·e-6.025·X) in concrete. This demonstrates that hybrid fibers enhance crack impermeability by increasing the crack surface roughness. Furthermore, the combination of polypropylene fiber and steel fiber effectively promotes the formation of micro-cracks and facilitates the propagation of multiple cracks in the concrete matrix. This combination increases the head loss of water flow through the concrete and decreases the crack permeability.

Solubility-permeability interplay of a supersaturated lutein delivery system constructed by glycosylated stevioside and hydroxypropyl-methylcellulose

This study investigated the solubilizing capacity of glycosylated stevioside/hydroxypropyl-methylcellulose (stevia-G-HPMC) complexes with varying mass ratios on lutein. The impact on the steady-state flux and permeability coefficient of intracellular lutein was also explored through the construction of a Caco-2 cellular transport model. The results indicated that the equilibrium solubility of lutein linearly increased with an increase in stevia-G amount. The stability constants of the ternary system surpassed those of the binary system. Molecular dynamics simulation revealed a tight and stable structure in lutein supersaturated complexes. Meanwhile, lutein-stevia-G-HPMC complexes demonstrated superior cumulative penetrations, with the peak Papp (AP → BL) value being (3.24 ± 0.89) × 10−5 cm·s−1. There was a slight decrease in Papp (BL → AP), which improved the forward transport of lutein. Highly soluble lutein in aqueous environments saturated the extracellular transport proteins on the AP side of cell membranes, thereby maintaining the high permeability transport. Notably, the permeability trend of lutein in Caco-2 cells negatively correlated with the equilibrium solubility and matched the single exponential growth model. When the mass ratio of lutein, stevia-G and HPMC was 1:21:5, the solubility-permeability trade-off of lutein was effectively maintained.

Target-based sedimentary diagenesis simulation and three-dimensional diagenesis evolution modeling

Deposition and diagenesis are important factors affecting the quality of oil and gas reservoirs. Previously reported diagenesis studies mainly involve qualitative analysis, such as the determination of diagenetic events and diagenetic evolution sequences and modeling of two-dimensional diagenetic evolution, with less effort devoted to quantitative numerical simulation and three-dimensional diagenetic evolution models. This study proposes a new method for target-based diagenesis simulation by integrating the discrete element method, the quartet structure generation set method, and morphological algorithms. This new hybrid method can quantitatively simulate the effects of mineral grain deposition, compaction, cementation, dissolution, and replacement. Since specific minerals can undergo specific diagenetic alterations through mineral labeling, the sequence and path of diagenesis can be predefined in this method. Taking the sandstone reservoir of Lower Member 3 of the Shahejie Formation in Linnan Sag, Huimin Depression, Bohai Bay Basin, East China as an example, the new simulation method used the constructed diagenetic evolution sequence based on thin section identification and geochemical analysis to systematically simulate deposition and diagenesis in the study area and to construct a three-dimensional diagenetic evolution model. The predicted porosity, permeability, and pore size distribution of the simulated digital rocks are in good agreement with the experimental values, which validates the high accuracy of the simulation method. Based on these three-dimensional multi-mineral evolution models, the evolution trends of porosity and permeability during the sedimentation and diagenesis process were elucidated, revealing the variation in reservoir quality in the studied area and indicating reservoir sweet spots. The constructed 3D diagenesis evolution models are widely applicable and can be used not only for permeability simulation but also for the study of electrical, acoustic, and mechanical properties of reservoirs.

In vitro evaluation of tropolone absorption, metabolism, and clearance

Tropolone compounds can inhibit hepatitis B virus (HBV) replication at sub-micromolar levels and are synergistic upon co-treatment with nucleos(t)ide analog drugs. However, only a few compounds within this chemotype have been screened for their pharmacological properties. Here, we chose 36 structurally diverse tropolones from six subclasses to characterize their in vitro pharmacological parameters. All compounds were more soluble in pHs that reflect the gastrointestinal tract (pH 5 and 6.5) than plasma (pH 7.4). Those compounds that had solubility limits >100 μM were tested in a passive permeability assay, and there was no general trend in the compounds' passive permeability at any pH. Twenty-nine compounds with the best absorption parameters were tested in HEK293 cells to assess potential cytotoxicity; measured toxicities were similar to those in the hepatic HepDES19 cells used for screening (R2 = 0.55). Sixteen representative compounds were tested against five major CYP450 isoforms and there was no substantial inhibition by any compound against any of the enzymes tested (<50%). The t1/2 values of 15 compounds were determined in the microsome stability assay and 12 compounds were evaluated in plasma protein binding assays to assess factors affecting their rate of clearance. All compounds with detectable analyte peaks had t1/2 > 30 min, and while 4 of 12 had statistically significant decreased potency in conditions with increased albumin concentrations, only one compound's potency was biologically significant. These data indicate that the tropolones have pharmacological characteristics that reflect approved drugs and inform future structure activity relationships during drug design.