Methane Adsorption Isotherms Research Articles

Validated methane adsorption isotherms up to 7.5 MPa on a reference Na-Y zeolite at near ambient temperatures

Reference gas adsorption isotherms are useful for validating equilibrium data obtained from various techniques and for ensuring that experimental systems are operating correctly. In this work, we extend an interlaboratory study on a NIST reference zeolite (Na-Y, RM8850) to two additional temperatures above and below the original 298.15 K, validating the results via independent measurements using two different techniques. Volumetric experiments on a novel Adsorption Differential Volumetric Apparatus (ADVA-270) were carried out at The University of Edinburgh, and gravimetric experiments were performed at Hiden Isochema using a proprietary XEMIS microbalance. Both techniques provided highly accurate results and an excellent match between the two independent measurements using less than 150 mg of sample. Absolute equilibrium data were modelled using a Langmuir-virial isotherm to obtain an accurate concentration dependence of the heat of adsorption.

Evaluation of methane adsorption isotherms at ambient temperature on carbon materials from NLDFT pore size analysis derived from standard N2 and CO2 adsorption isotherms

In this paper, we attempt to estimate CH4 adsorption on carbon materials based on the pore size distribution (PSD) characteristics evaluated from standard nitrogen and carbon dioxide adsorption isotherms using the nonlocal density functional theory (2D-NLDFT), or more precisely, its two-dimensional version (2D-NLDFT). The PSDs of the carbons were calculated by the simultaneous fit of the NLDFT models to the corresponding N2 and CO2 adsorption data. This method is referred to in the literature as the dual gas analysis method which is implemented in SAIEUS software. Essential features of carbon PSDs affecting the shapes of methane adsorption isotherms measured at ambient temperature were identified as related to micro and mesopores carbon structure. We discuss how different micro and mesopore size ranges contribute to methane adsorption isotherms in the low and higher-pressure ranges. The results of the present study may serve as guidance for selecting and designing suitable carbon materials for practical applications such as PSA recovery of CH4 from its mixtures or for methane storage.

Unary Adsorption Isotherm of Carbon Dioxide and Methane of Nickel Gallate Metal-organic Framework

Unary Adsorption Isotherm of Carbon Dioxide and Methane of Nickel Gallate Metal-organic Framework

Estimation of shale adsorption gas content based on machine learning algorithms

Shale gas is a clean and low-carbon natural gas resource. It mainly exists in both adsorbed and free states in pores and fractures. To accurately estimate the in-situ adsorption gas content (AGC), which is helpful in resource evaluation and development planning, methane isothermal adsorption data and geological parameters have been collected, such as total organic carbon (TOC) content, thermal maturity (Ro), siliceous mineral content (VQF), total clay content (VTC), water content (VWC), and temperature (T). Using machine learning (ML) methods, the in-situ AGC estimation models were constructed and optimized. Various geological factors affecting methane adsorption were evaluated, and an application was conducted in the Wufeng-Formation shale. The results reveal that the four ML models have higher accuracy in predicting Langmuir volume (VL) and Langmuir pressure (PL) than empirical formulas and linear regression models. Among the four ML models, the Random Forest Regression (RFR) and eXtreme Gradient Boosting Regression (XGBR) models perform the best, with R2 higher than 0.85. TOC and T are the main factors affecting methane adsorption, followed by Ro and VQF, while the importance of VTC and VWC is relatively low. According to different combinations of geological parameters, there are three schemes for ML model construction. Among them, scheme 1 based on all six geological parameters has the highest accuracy and is most beneficial to predicting AGC. Gradually reducing VWC, VTC, and VQF results in a slight decrease in accuracy, with R2 decreasing by at most about 6%, scheme 2 is suitable for rougher estimation of AGC. Further removal of T and Ro results in a significant decrease in accuracy, with R2 decreasing by up to 50% and MRE exceeding 30%, rendering scheme 3 unavailable for AGC prediction. The AGC of Wufeng-Longmaxi shale is successfully predicted based on XGBR model, with AGC mainly in 1.0 m3/ton-4.0 m3/ton. Overall, the ML models based on multiple geological parameters can simulate the real reservoir environment and achieve rapid and accurate estimation of in-situ AGC.

Study on the mechanism of methane “solid–liquid–gas” conversion controlled by the evolution of coal micro- and nanopore structure

Currently, the utilization of coalbed methane resources in the Guizhou region faces challenges such as complex reservoir structure, high gas content, and microporous development. Based on these, the pore structure and adsorption capacity of Guizhou tectonic deformed coals (TDCs) were evaluated using a suite of integrated diagnostic techniques including low-temperature nitrogen adsorption (LT-N2A), mercury intrusion porosimetry (MIP), methane isothermal adsorption. Through the above methods, the pore structure and adsorption characteristics of the samples were characterized; The samples were divided into the range of joint pores by combining the results of MIP and LT-N2A; Using the molecular simulation software, the 2 nm, 4 nm, 10 nm pores affecting the methane endowment state were investigated respectively, and from the perspective of the heat of adsorption and energy, the concept of the three-phase transition of methane was proposed, and explore the change of the pore spacing affecting the endowment state of methane from the solid state pore to the gas state pore. The results provide new ideas for the in-depth study of gas storage in tectonic coal reservoirs in Guizhou Province.

Study of the Methane Adsorption Characteristics in a Deep Coal Reservoir Using Adsorption Potential Theory

The gas adsorption characteristics in deep coal reservoirs are the focus of deep coalbed methane geology research. In order to reveal the adsorption characteristics in deep coal reservoirs and quantitatively characterize the amount of adsorbed methane in the deep coal seams, four coals were collected from the Permian Longtan Formation in southern Sichuan Province. Methane isothermal adsorption tests were carried out on the collected coal samples at 30 °C. The adsorption characteristic curve was established based on the data of the isothermal adsorption. The adsorption potential theory was used to predict the isothermal adsorption curves under different temperatures and the evolutionary relationship between the methane adsorption capacity and the coal seam burial depth in the C17 and C25 coal seams of the Permian in southern Sichuan Province, China. The results showed that the methane isothermal adsorption curve at 30 °C belonged to the Type I isotherm adsorption curve. The methane isothermal adsorption curves for various samples at 45 °C, 60 °C, and 75 °C were predicted based on the uniqueness of the methane adsorption characteristic curve. The amount of adsorbed gas in deep coal reservoirs was comprehensively controlled by pressure and temperature. The pressure showed a positive effect on the amount of methane adsorbed, while the temperature showed a negative effect on the adsorption of methane. The negative effect of temperature became more significant with the increase in pressure. The results of the study are beneficial for further promoting the exploration and development of deep coalbed methane in the southern Sichuan Province of China.

Physical Characteristics of Coal Reservoirs and CBM Favorable Area Prediction in the Huaibei Coalfield, Northern China.

To quantitatively characterize middle-high-ranked coal reservoirs, the physical characteristics of seven coal samples from the Huaibei Coalfield in northern China were investigated in detail based on experiments including proximate analysis, coal petrology, low-temperature nitrogen adsorption (LTNA), mercury intrusion porosimetry (MIP), nuclear magnetic resonance (NMR), and methane isothermal adsorption. The results show that coal maceral in the Huaibei Coalfield is dominated by vitrinite, with a large change in the maximum vitrinite reflectance ranging from 0.7 to 2.5%. The various coal metamorphisms can be attributed to the combined influence of magmatic activities of the Tanlu and Taihang Mountains during the Yanshanian. The coal quality can be characterized by medium-high ash yield, low to very low sulfur content, low phosphorus, and medium-high calorific value. From low-ranked coals to medium-ranked coals, the volume of adsorption and seepage pores decreases but the fracture volume increases due to the stronger dehydration and coal matrix shrinkages. From medium-ranked coals to high-ranked coals, adsorption pores have a significant advantage, suggesting a stronger CH4 adsorption capacity. There is a positive correlation among the fixed carbon content, coal rank, and Langmuir volume, which can be attributed to the transformation of coal chemical composition and structure by coal metamorphism. The deep Xiaoxi in the Suixiao coal mining area, deep Nanping, deep Taoyuan-Qinan, deep Pengqiao, northern Zhuxianzhuang in the Suxian coal mining area, deep Renlou-Zhaoji, and Xutuan deep in the Linhuan mining area are predicted to be favorable areas for CBM exploration in the Huaibei Coalfield.

Temperature Evolution of Sorbonorit-4 Methane-Induced Deformation through the Eyes of Classical Density Functional Theory.

Activated carbons are widely used industrial adsorbents due to their attractive sorption properties. Although extensive research on activated carbon has been carried out for several centuries, some aspects of the adsorption-induced deformation of activated carbon remain unclear. The puzzling temperature dependence of the methane-induced deformation of activated carbon is investigated in the present work. Several experimental studies have shown that an increase in temperature leads to a reversal of the sign of adsorption strain at low pressures, i.e., the contraction turns into an expansion. Here we suggest a possible explanation for this effect by applying classical density functional theory to the adsorption isotherms of nitrogen, carbon dioxide, and methane as well as to methane-induced deformation isotherms. Our calculations show that the adsorption stress generated in the smallest pores predominates at higher temperatures and leads to material swelling. Lowering the temperature, on the other hand, leads to a predominance of larger pores and compression of the activated carbon material. We also investigated the possibility of determining the pore size distribution from methane-induced deformation and adsorption data and the predictive capabilities of our theoretical approach.

Modeling carbon dioxide and methane adsorption on illite and calcite: enhancing the simplified local density model through crystal structure modifications.

The simplified local density (SLD) model has been frequently utilized to describe gas adsorption in porous media. The common assumptions associated with the SLD model are the graphene slit and uniform distribution of atoms. However, these fail to depict the heterogeneous surface of minerals. In this study, the original SLD model was modified by substituting mineral crystal structures for the homogeneous carbon layer when building the slit. The modified model may capture the heterogeneity-induced variation of the fluid-pore interaction potential and adsorbed phase density near the mineral surface. The calculated adsorption isotherms of methane and carbon dioxide on illite and calcite surfaces at 330.15 K were compared with literature experiment data to validate the modified SLD model. For the simulation of gas adsorption isotherms, the modified model predictions agree reasonably well with the previously reported experiment results using the gravimetric method. The calculated density profile in the slit indicates the monolayer adsorption behavior of CH4 and CO2. Based on more precise interaction potentials, the number of regression parameters was reduced to two, and the physical meaning of the model parameters was clarified. Therefore, for estimating hydrocarbon storage in reservoirs, the modified SLD model could be used as an efficient alternative to time-consuming molecular simulation methods.

Nitrogen-Doped Starbons®: Methodology Development and Carbon Dioxide Capture Capability.

Five nitrogen sources (glycine, β-alanine, urea, melamine and nicotinamide) and three heating methods (thermal, monomodal microwave and multimodal microwave) are used to prepare nitrogen-doped Starbons® derived from starch. The materials are initially produced at 250-300 °C (SNx 300y ), then heated in vacuo to 800 °C to produce nitrogen-doped SNx 800y 's. Melamine gives the highest nitrogen incorporation without destroying the Starbon® pore structure and the microwave heating methods give higher nitrogen incorporations than thermal heating. The carbon dioxide adsorption capacities of the nitrogen-doped Starbons® determined gravimetrically, in many cases exceed those of S300 and S800. The carbon dioxide, nitrogen and methane adsorption isotherms of the most promising materials are measured volumetrically. Most of the nitrogen-doped materials show higher carbon dioxide adsorption capacities than S800, but lower methane and nitrogen adsorption capacities. As a result, the nitrogen-doped Starbons® exhibit significantly enhanced carbon dioxide versus nitrogen and methane versus nitrogen selectivities compared to S800.

Adsorption equilibrium of methane on activated carbon and typical metal organic frameworks

To develop adsorbents suitable for the storage of natural gas by adsorption, activated carbon SAC-02, HKUST-1 and MIL-101(Cr) were synthesized and characterized in terms of structural morphology observation, nitrogen physisorption at 77.15 K, and methane adsorption at 293.15–313.15 K and 0–4 MPa. The methane adsorption isotherms were comparatively correlated with the Toth, D-A and Ono-Kondo equations and the performances of the adsorbent samples were evaluated in terms of the isosteric adsorption heat and the adsorbed phase density. The results indicate that, in comparison with the D-A and Ono-Kondo equations, the Toth equation displays much smaller relative errors in correlating the methane adsorption data and is more suitable for the adsorption equilibrium analysis on the adsorbed natural gas (ANG) system. MIL-101(Cr) exhibits the largest mean isosteric heat for methane adsorption and the density of the adsorbed phase of methane is smaller than that of the liquid methane but increases with the equilibrium pressure; overall, MIL-101(Cr) with the highest adsorption capacity is more suitable for methane adsorption than activated carbon and HKUST-1.

Adsorption of methane and ethane on HKUST-1 metal–organic framework and mesoporous silica composites

Composite materials HKUST-1@MCM-41 and HKUST-1@ BPS based on metal–organic framework HKUST-1 [Cu3(btc)2, btc = benzene-1,3,5-tricarboxylate] and silicas, i.e., mesoporous MCM-41 and biporous BPS with a bimodal mesopore size distribution, were prepared by one-step direct growth technique. Methane and ethane adsorption isotherms were measured for the HKUST-1@MCM-41 and HKUST-1@BPS composites in a wide pressure range for the first time. The silica porous structure significantly affects the content and location of HKUST-1 crystallites in these host matrices, and thereby the adsorption selectivities of the composites.

Pore Water and Its Multiple Controlling Effects on Natural Gas Enrichment of the Quaternary Shale in Qaidam Basin, China

Quaternary shale gas resources are abundant in the world, but Quaternary shale contains a lot of pore water, which affects the enrichment of shale gas. At present, the controlling effect of pore water on gas enrichment in Quaternary shale is not clear. Taking the Quaternary shale of Qaidam Basin, China as an example, this paper systematically studies the characteristics of pore water in Quaternary shale through X-ray diffraction rock analysis, nuclear magnetic resonance, methane isothermal adsorption and other experiments, and reveals the controlling effect of pore water on shale gas enrichment. The results show that clay shale and silty shale are mainly developed in Quaternary shale. The clay shale is more hydrophilic, and water mainly exists in micropores and mesopores. Silty shale is less hydrophilic, and water mainly exists in mesopores and macropores. Pore water controls the formation of shale gas by the content of potassium and sodium ions, controls the adsorption of shale gas by occupying the adsorption point on the pore surface, controls the flow of shale gas by occupying the pore space, and controls the occurrence of shale gas by forming water film. Therefore, pore water has multiple controlling effects on shale gas enrichment. This achievement is significant in enriching shale gas geological theory and guide shale gas exploration.

Hydrate-based adsorption-hydration hybrid approach enhances methane storage in wet MIL-101(Cr)@AC under mild condition

Hydrate-based adsorption and hydration natural gas (AHNG) technology was reported to achieve large methane storage density under mild conditions. In order to enhance methane uptake, a composite nano porous material of MIL-101(Cr)@AC was prepared through fluorine-free hydrothermal reaction, and methane adsorption isotherms for both dry and wet samples were measured under hydrate favorable conditions. Hydrate in-situ formation loaded by the composite material was also carried out, while hydrate kinetics was evaluated by Raman spectrum. It was found that MIL-101(Cr) remains cubic symmetric structure when activated carbon (AC) was doped, but its size decreases with the increase in AC doping amount, while the specific surface area and pore volume significantly increase, and this enhances methane adsorption that increases by 65.58%. More enhanced methane uptake was obtained when wet sample was applied due to adsorption and hydration synergy, wherein methane physical adsorption ability remains, while formed hydrate stores extra methane. The contribution of hydrate to methane uptake is up to 40%, so large methane storage density is anticipated, methane volumetric uptake is up to 179.3 V/V under a mild condition (9.3 MPa and 274.15 K), which increases by 38.03%. Compared with our recently reported ZIF-8@AC, methane storage capacity in this new material increases by 36.5% (Chem. Eng. J., 2023, 455, 140503). In addition, hydrate progressive growth with the increase in adsorption pressure was observed, the area ratio of hydrate large cages to small one finally approaches to the theoretical value of 3:1, suggesting approximately complete conversion of pre-adsorbed water.

Impacts of kerogen type and thermal maturity on methane and water adsorption isotherms: A molecular simulation approach

The molecular structure of kerogen is known to control the type, amount of petroleum generated as well as its interaction with reservoir fluids. The adsorption behavior of kerogen with respect to reservoir fluids can enhance our understanding of kerogen wetting properties. Therefore, quantifying the governing factors controlling the adsorption of water and methane in organic pores is critical in understanding fluid flow and adsorption phenomena in organic-rich mudrocks. In this paper, we perform molecular simulations (MS) and quantify water and methane adsorption isotherms on kerogen pore surfaces for the purpose of investigating the impact of kerogen molecular structure on kerogen-fluid interfacial interaction. To realistically represent kerogen structures, we use different kerogen molecular models to emulate kerogen of different types and thermal maturity. The kerogen molecules are condensed to form a porous kerogen structure. The Grand Canonical Monte Carlo simulation (GCMC) method is applied to calculate adsorption isotherms of methane and water molecules in kerogen nanopores. We compute the adsorption behavior of water and methane molecules on type I, II and III kerogen samples. The molecular simulations of increasing thermal maturity from IIA to IID at low pressures (less than 10 MPa) and temperature of 300 K in type II kerogen resulted in increasing methane adsorption capacity. At 5 MPa, the methane adsorption relatively increased 81% from IIA to IID. The adsorption capacity of methane is also shown to increase from type IA to IIA to IIIA. Similarly to methane, water adsorption capacity is found to increase from type IA to IIA to IIIA. However, water adsorption capacity on kerogen of different thermal maturity increases from IIB to IIA. Kerogen structures of types IID and IIC show very similar adsorption capacity nearly overlapping at four different pressures. However, water adsorption on IID and IIC kerogen is still found to be smaller compared to IIA and IIB. The outcomes of this work contribute to improving the understanding of the impact of kerogen molecular structure on adsorption of fluids on kerogen surfaces. Moreover, it can provide insights into fluid mobility assessments in organic-rich mudrocks by providing information about the adsorbed gas content on kerogen surfaces.

Organic Mesopore and Micropore Structures and Their Effects on Methane Adsorption in Marine Organic-Rich Shales

Organic pores in organic-rich shale reservoirs can provide major pore space for adsorbed and free gas storage. In this study, the organic micropore and mesopore structures in organic-rich shale reservoirs and their influence on gas adsorption are investigated by comparing CO2, N2, and methane adsorption isotherms for organic matter-combusted and non-combusted organic-rich shale samples taken from the Wufeng–Longmaxi Formation in the Sichuan Basin. Experimental results show that organic pores in organic-rich shales from the Wufeng–Longmaxi Formation in Sichuan Basin are mainly smaller than 15 nm in diameters. Volumes of organic micropores and mesopores are mainly distributed in the diameter size ranges of 0.3–0.9 and 2–8 nm, respectively. Specific surface areas of organic micropores and mesopores are mainly distributed in the diameter size ranges of 0.3–0.7 and 2–4 nm, respectively. Organic pores dominate in the organic-rich shales from the Wufeng–Longmaxi Formation, contributing 49–77% and 50–84% of the entire micropore and mesopore volumes and specific surface areas, respectively. Organic micropores contribute 42–84% and 44–85% of the entire micropore volume and specific surface area, respectively, and organic mesopores contribute 48–84% and 59–89% of the entire mesopore volume and specific surface area, respectively. Organic pores are dominant pore spaces for adsorbed methane in organic-rich shale reservoirs and contribute 75–87% of the total amount of adsorbed methane in shales from the Wufeng–Longmaxi Formation. Outcomes of this study demonstrate that organic matter combustion is a useful method for evaluating organic pores in organic-rich shales mainly according to following lines of evidence: (1) after combustion, samples have low volumes and specific surface areas for micropores and mesopores as well as extremely low contents of adsorbed methane. This suggests that combustion does not result in the generation of <15 nm inorganic micropores and mesopores in clay minerals to provide pore space for adsorbed methane. (2) The total organic carbon content (TOC) positively correlates with the organic pore volume and specific areas as well as the absolute amount of methane adsorption, suggesting that organic pores determined in this study are mainly controlled by TOC values and combustion caused the removal of organic micropores and mesopores.

Research on Pore-Fracture Characteristics and Adsorption Performance of Main Coal Seams in Lvjiatuo Coal Mine

Gas prevention and control have always been the focus of coal mine safety. The pore structure characteristics and gas adsorption characteristics of coal seams are the key factors affecting gas adsorption and diffusion in coal seams. Lvjiatuo Mine has the characteristics of a high gas content when it enters deep mining. In order to clarify the influence of the pore-fracture structure characteristics of main coal seams in the research area on coal seam gas adsorption and diffusion, and to study the differences in gas adsorption and diffusion ability in different coal seams, low-temperature nitrogen adsorption (LT-N2GA), high-pressure mercury intrusion (MIP) and computerized tomography (μ-CT) were used as characterization methods, and methane isothermal adsorption experiments were carried out to systematically study the pore structure characteristics of five groups of coal samples, and the pore-fracture structure characteristics and gas adsorption characteristics of each main coal seam were obtained. The results show that: (1) in the LT-N2GA experiment, the adsorption–desorption curves of all coal samples are of type III, and mainly develop cone-shaped pores or wedge-shaped semi-closed pores, with an average pore size of 1.84~4.84 nm, a total pore volume of 0.0010~0.0023 mL/g, a total specific surface area of 0.16~0.24 m2/g, and a fractal dimension D1 of 1.39~1.87 and D2 of 2.44~2.60. The micropores of L12 are more developed, and the mesopores and macropores of L9 are more developed. (2) In the MIP experiment, the porosity of coal samples is 3.79~6.94%. The porosity of L9 is the highest, the macropore ratio is the highest, and the gas diffusion ability is also the strongest. (3) In the μ-CT experiment, the porosity of L8-2 and L12 is 12.12% and 10.41%, the connectivity is 51.22% and 61.59%, and the Df is 2.39 and 2.30, respectively. The fracture of L12 is more developed, the connectivity is better, and the heterogeneity of the pore of L8-2 is higher. (4) In the isothermal adsorption experiment of methane, the gas adsorption capacity basically increases with the increase in the buried depth of the coal seam, and the gas adsorption capacity of the No.12 coal seam is the highest. Based on the pore-fracture structure characteristics and gas adsorption characteristics of the main coal seams in the research area, the gas outburst risk of each coal seam is ranked as follows: No.12 coal seam &gt; No.8 coal seam &gt; No.7 coal seam &gt; No.9 coal seam. The experimental results provide important help for researching the structural characteristics of coal seam pore fractures and preventing gas outbursts during deep coal seam mining.

Methane Adsorption in Anthracite Coal under Different Pressures and Temperatures—A Study Combining Isothermal Adsorption and Molecular Simulation

In situ gas content is an important parameter associating coalbed methane, while the influence of pressure and temperature on methane adsorption and desorption still needs to be revealed. In this study, the molecular structure and methane adsorption capacity of anthracite coal collected from Diandong Coalfield (China) were studied based on 13C nuclear magnetic resonance (13C NMR), Fourier transform infrared spectroscopy (FT-IR), and methane isothermal adsorption experiment. The results show that the carbon skeleton of coal sample is mainly composed by aromatic carbon (72%), followed by aliphatic carbon structure (14.2%). Carbons connected to the oxygen atoms contribute 13.7% of the total carbons in coal molecule, and the oxygen atoms are mainly in the form of carbonyl. The 2-dimension structure and 3-dimension molecular structure of coal sample was also reconstructed. The average chemical formula of the coal molecule is C200H133O21N3. The experimental methane adsorption isothermal data of the coal sample under different temperatures shows that with increasing the temperature, the methane adsorption amount at each pressure decreases obviously. At 7 MPa and 20°C, the methane adsorption amount of the coal sample is 28.5 cm3/g. Comparably, at 100°C and 7 MPa, the methane adsorption amount is only 15.9 cm3/g, decreasing by 44%. In mesopores, temperature has stronger influence on methane adsorption under higher pressure than that of lower pressure. On the contrary, in micropores, temperature has weaker effects on methane adsorption at higher pressure than that at lower pressure. The results can be beneficial for understanding methane adsorption characteristics of deep coal.

Computational investigation of hysteresis and phase equilibria of n-alkanes in a metal-organic framework with both micropores and mesopores

Adsorption hysteresis is a phenomenon related to phase transitions that can impact applications such as gas storage and separations in porous materials. Computational approaches can greatly facilitate the understanding of phase transitions and phase equilibria in porous materials. In this work, adsorption isotherms for methane, ethane, propane, and n-hexane were calculated from atomistic grand canonical Monte Carlo (GCMC) simulations in a metal-organic framework having both micropores and mesopores to better understand hysteresis and phase equilibria between connected pores of different size and the external bulk fluid. At low temperatures, the calculated isotherms exhibit sharp steps accompanied by hysteresis. As a complementary simulation method, canonical (NVT) ensemble simulations with Widom test particle insertions are demonstrated to provide additional information about these systems. The NVT+Widom simulations provide the full van der Waals loop associated with the sharp steps and hysteresis, including the locations of the spinodal points and points within the metastable and unstable regions that are inaccessible to GCMC simulations. The simulations provide molecular-level insight into pore filling and equilibria between high- and low-density states within individual pores. The effect of framework flexibility on adsorption hysteresis is also investigated for methane in IRMOF-1.

Evaluating Shale Gas Sweet Spots of the Jurassic Da'anzhai Member in the Yuanba Area, Sichuan Basin

Terrestrial shale strata generally has frequent and strong heterogeneity characteristics, thus affecting shale gas enrichment and target selection. In this study, samples from the Da’anzhai Member of Well A in Yuanba area have performed a series of experiments including total organic carbon ( TOC) content measurement, rock pyrolysis, organic petrology, vitrinite reflectance ( Ro), whole-rock mineral composition, thin section analysis, focused ion beam scanning electron microscope, high-pressure Hg injection, nitrogen (N2) adsorption, and methane (CH4) isothermal adsorption. The results show that: (1) Da'anzhai (J1da) Member is a set of mixed sediments with various lithology, which consists of black shale and well-developed siltstone and carbonate rocks interlayers. The second section of the Da'anzhai Member (J1da2) has relatively greater organic matter abundance (1.24% TOC), better organic matter type dominated by type III and II, as well as higher maturity (1.67% Ro), which is the most favorable section of J1da. (2) J1da2 shale strata can be divided into three shale lithofacies types, two interlayer lithofacies types, and three macro-lithofacies assemblage types. Among them, mudstone–limestone lithofacies assemblage (type AB-I) has preferable hydrocarbon generation conditions, better reservoir properties, and more developed shell limestone interlayers with better fracturing performance, is thought the most favorable interval. (3) The optimal interval and horizontal target of J1da2 are further selected based on the source–reservoir coupling relationship, corresponding to the depth is 3909–3914 m, which imply the optimal horizontal target window for Well A. This study has application values not only for the identification of “sweet intervals” and well location deployment of J1da but also supports the later systematic studies of shale gas accumulation mechanism and enrichment regularity in Yuanba area.