Peng-Robinson Equation Of State Research Articles

Modeling gas flow in low-permeability formations: An efficient combination of mixed finite elements and high order time integration schemes

Numerical simulation of gas flow in low permeability formations is a challenging task due to the high nonlinearity induced by (i) the compressibility of the gas, (ii) the Klinkenberg slippage effect and (iii) the Langmuir adsorption of the gas on the pore surface. Because of these nonlinearities, modeling gas flow in low permeability formations requires a great deal of computational effort. In this work, we develop an efficient numerical model using advanced spatial and temporal discretization methods for a simultaneous solution of the coupled equations of gas flow, cubic Peng-Robinson equation of state, slippage effect and Langmuir adsorption. The spatial discretization is performed with the lumped hybrid formulation of the mixed finite element method which is well adapted for fluid flow in heterogeneous porous media. The time integration is performed with high-order methods via the method of lines (MOL) which allows large time steps and efficient solution of the nonlinear system of equations. Numerical experiments, performed for gas extraction in a heterogeneous domain, point out the high efficiency of the new model since it can be until 10 times more efficient than the classical first-order time discretization method. Results of global sensitivity analysis show that the intrinsic gas-phase permeability and the Klinkenberg factor are the most influential parameters controlling the pumping rate in the case of gas extraction in a homogeneous domain.

Experimental (ρ,P,T) data of H2 + CH4 mixtures at temperatures from 278 to 398 K and pressures up to 56 MPa

The blending of hydrogen and natural gas (H2-NG) has emerged as a crucial and cost-effective means for processing hydrogen fluids through natural gas networks thereby aiding transition to net-zero energy. Nonetheless, the effective adaptation of H2-NG mixtures, especially up to 20% hydrogen concentrations, to existing natural gas distribution and storage facilities relies heavily on a comprehensive understanding of their thermophysical properties. We measured densities of three binary mixtures of hydrogen and methane (xH2 = 0.0532, 0.0858, and 0.2031) at temperatures between 278 and 398 K, and pressures up to 56 MPa using a vibrating tube densimeter (VTD). The VTD was calibrated using H2 and H2O. The measured densities were in reasonable agreements with the predictions of two thermodynamic equations of states (EoSs), Multi-Fluid Helmholtz Energy Approximation (MFHEA) and Peng-Robinson (PR). The average absolute relative deviation (AARD) for the measured density against the predictions of the PR EoS are 1.07%, 1.09%, and 0.89% for xH2 = 0.0532, 0.0858, and 0.2031 mol fractions respectively. While the AARD for the measured density against the predictions of MFHEA EoS are 0.16%, 0.16%, and 0.32% for xH2 = 0.0532, 0.0858, and 0.2031 mol fractions respective. The MFHEA EoS, which has the structure of GERG-2008, has better agreements with our density data than the PR EoS. The relative high deviations with PR EoS results from the PR's simple structure making it deficient in calculating thermal properties of natural gas in saturated-liquid and homogeneous states. In addition, the uncertainty of the measured density was determined, and the experimental data were compared with available literature data. Finally, the compressibility factor (Z), speed of sound (w), specific heat capacity at constant volume (CV), and specific heat capacity at constant pressure (Cp) were obtained from the experimental results and were compared with the predictions of MFHEA EoS. This work provides accurate density and other thermophysical data useful for engineering/process designs and modelling of H2 and natural gas systems thereby enhancing energy transition strategy.

Thermodynamic modeling of sour gas mixture (CH4/C3H8/H2S) hydrate formation in the presence of thermodynamic inhibitors mono ethylene glycol, NaCl, and CaCl2 using the ion pair concept

Thermodynamic modeling of hydrate equilibrium conditions for sour gas mixture (CH4/C3H8/H2S) in the presence of pure water and thermodynamic inhibitor(s) (MEG, NaCl, and CaCl2) was investigated in this study. Hydrate and vapor phases were evaluated using the van der Waals and Plattueew model, and the Peng-Robinson EoS along with the classic van der Waals mixing rule, respectively. As a different approach, by combining non-synonymous salt ions and forming ion pairs, they can be considered as molecular species. So ion pair concept was used to investigate liquid phase and calculate water activity coefficient in this phase. For short-range and long-range forces, the NRTL molecular model and the Pitzer-Debye-Hückel equation was used, respectively. The results of experimental data in the previous work were compared with the results of the proposed model and PVTsim Nova 3.0 software, and it was discovered that they have an acceptable agreement together. The average deviation in pressure (AARDP %) related to the model is 0.36% to 4.34% and 3.41% to 5.68% related to the software.

Measurement and modelling of vapor–liquid phase equilibrium of 1,1-difluoroethane (R152a) + 1,1,2,3,3,3-hexafluoro-1-propene (R1216) at temperatures ranging from 283.15 K to 313.15 K

Compared to pure refrigerants, mixed refrigerants can effectively fulfill the demands of high efficiency, safety, and environmental preservation. An efficient mixture can be created by combining environmentally safe and non-combustible refrigerants with low global warming potential (GWP) and high latent heat hydrofluorocarbons (HFCs) in precise ratios. For this investigation, an experimental apparatus was built to obtain vapor–liquid equilibrium (VLE) data for the R152a + R1216 mixture within temperatures of 283.15 to 313.15 K. To depict the VLE characteristics of the binary systems, the Peng-Robinson (PR) equation of state (EoS) was utilized with the van der Waals (vdW) mixing rule. And to compare, the Huron and Vidal first-order (HV) and the Wong-Sandler (WS) mixing rules were utilized alongside the PR EoS and the non-random two-liquid (NRTL) activity coefficient model to correlate the acquired data. The findings indicated that the models showed strong concurrence with the empirical data. The binary mixture displays a near-azeotropic phenomenon when the mole fraction of R152a is below 0.65. The azeotropic point is fall within the experimental temperature range when the R152a liquid-phase has a mole fraction between 0.3069 and 0.4104.

Viscosity of imidazolium ionic liquids and mixtures of ILs from entropy scaling using the PC-SAFT and ePC-SAFT equations of state

Entropy scaling is a promising method for the development of engineering models for transport properties of ionic liquids (ILs). Here we present two entropy scaling models for the viscosity of ionic liquids and their mixtures at various temperatures and pressures: 1) a molecular-based approach treating each IL as one pure species and using the PC-SAFT equation of state (EoS); and 2) treating each ion as a separate species and using the ePC-SAFT EoS. Both approaches were correlated to viscosity data of 12 ionic liquids from the imidazolium cation class and three different anions comprising 4233 data points with overall average absolute deviations (%AARDs) of less than 8 % over a wide range of temperature and pressures. The ion-based approach was better able to correlate IL viscosity at low temperatures and/or high pressure (to 4011 bar) than the molecular approach. The functional entropy-scaling coefficients for both models were regressed as linear functions of molecular weight, which allowed good prediction of another nine ionic liquids not in the training set. Interestingly, both approaches well predict the viscosity of binary mixtures of imidazolium ionic liquids. In addition, the effect of various reference viscosities and comparison with the Peng-Robinson EoS was performed.

Numerical Study on the Self-Pulsation Characteristics of LOX/GH2 Swirl Coaxial Injector

To investigate the self-pulsation characteristics of a liquid-centered swirl coaxial injector with liquid oxygen (LOX) and gas hydrogen (GH2) as the working mediums under supercritical condition, a numerical simulation was employed. The transient simulation of the flow and injection process of cryogenic propellant was carried out using the RNG k−ε turbulence model, VOF model, and Peng-Robinson equation of state. The frequency spectrum of calculated pressure oscillation agreed with the experimental data. The amplitude-frequency characteristics of recess region, LOX, and GH2 paths when self-pulsation occurs were analyzed. The effects of operating parameters, such as the flow rate of LOX or GH2 and the initial GH2 temperature, on the self-pulsation, were evaluated specifically. Results reveal that the self-pulsation results from the periodic variation of pressure and velocity caused by the periodic blocking of annular gas by the liquid sheet. The dominant frequencies of pressure oscillation in the recess region, upstream of LOX, or GH2 path are diverse. But for the points in each region, the dominant frequency is about the same. When the LOX/GH2 mixing ratio increases, the liquid sheet thickness and the number of liquid filaments increase. The position where filaments are massively broken into droplets moves further downstream. For the same mixing ratio, the flow rate of LOX has a greater impact on the atomization features. The pressures corresponding to low or high frequency increase when the initial GH2 temperature raises. The higher temperature would shift the dominant oscillation between the low and high regimes.

Modeling and simulation for n-decane cracking flow based on detailed reaction kinetics and complete real gas thermodynamics under supercritical pressure

The real gas thermodynamics and the detailed reaction kinetics are two crucial components in studying the flow of hydrocarbon fuel with cracking reactions under supercritical pressure. However, these two aspects have not been effectively integrated to provide stable and accurate predictions of experimental results. This study combined a detailed cracking mechanism with a real gas thermodynamic model based on the Peng-Robinson equation of state, and introduced real gas chemical potential. By comparing with experimental measurement results, the impacts of the thermodynamic and reaction models on simulation accuracy were carefully studied. The results demonstrate that, within a wide range of conditions (pressure 3–10 MPa, flow rate 1–5 g/s, temperature 300–1004 K), the calculation model based on real gas thermodynamics predicts outlet temperatures and conversion rates with higher accuracy compared to ideal gas. The non-ideal gas effect of chemical potential at 3 MPa has a slight impact on the n-decane cracking reaction system. But this effect increases with increasing pressure. Under 10 MPa pressure, the real gas effects of chemical potential may result in changes reaching 40% in the rate of progress variables (ROPs). Furthermore, when using the same complete real gas thermodynamics, the Detailed mechanism has higher accuracy in predicting fuel temperature, conversion rate and product distribution, than PPD or Lumped mechanisms. The differences in the simulation results from different reaction models mainly due to the different descriptions of reaction rate rules and intermediate products. This work provides a more accurate method for simulating the supercritical pressure cracking process of fuel in cooling channels.

A non-equilibrium evaporation model for a droplet and spray under diesel engine-relevant conditions

Most continuum-based models are constructed based on thermodynamic equilibrium assumption. Nevertheless, the time scale in high-pressure injection is extremely short, and whether there is sufficient time to reach the equilibrium state has not been confirmed. In this study, a non-equilibrium evaporation model is proposed to investigate the non-equilibrium effect on spray evolutions. First, a non-equilibrium isobaric-isothermal flash is established based on the molecular dynamic simulations and Peng-Robinson equation of state. Then, a non-equilibrium evaporation model incorporating the non-equilibrium isobaric-isothermal flash model is implemented into the Eulerian-Lagrangian spray model. Good agreements with the measured penetration lengths of sprays have been achieved. The results reveal that the evaporation time of a single droplet and the liquid penetration length of spray are underestimated by 7.3 % and 8 %, respectively, due to an overestimation in the interfacial vapor molar fraction under the equilibrium assumption at 800 K and 2.0 K. Besides, the non-equilibrium effect is found to significantly alter the formation of lean and moderately fuel-rich mixture, while it only has a slight influence on the fuel-rich mixtures. Finally, the thermodynamic non-equilibrium effect in sprays is suggested to be considered when the ambient pressure exceeds 3.0 MPa or the ambient temperature surpasses 800 K.

Prediction of ionic liquid solubilities in supercritical CO2 + co-solvent systems using Peng–Robinson equation of state with accurate critical temperature

Supercritical fluid deposition (SCFD) using supercritical carbon dioxide (CO2) to impregnate substrates with ionic liquids (ILs) has attracted considerable attention for the preparation of porous-supported ILs. Because ILs are generally insoluble in pure CO2, it is essential to estimate the solubilities of ILs in supercritical CO2 + co-solvent systems for developing the SCFD process. In this study, a methodology was developed to predict the solubility of ILs in supercritical CO2 with co-solvents using the corresponding binary phase-equilibrium data. For the prediction, the binary interaction parameters for the Peng–Robinson equation of state (PR-EoS) were determined using the correlations to each phase-equilibrium system (i.e., IL + CO2, CO2 + co-solvent, and IL + co-solvent). The predictive model using the PR-EoS, which included a re-determined critical temperature as a pure component parameter of ILs, could reproduce the effects of the temperature, pressure, and co-solvent concentration on the IL solubilities in the supercritical fluid phase without any fitting parameters for the ternary systems. The average absolute relative deviations based on the logarithmic scale for the predictions were <23 %, indicating that the methodology was acceptable for describing the IL solubilities in the supercritical CO2 + co-solvent system.

A multi-mechanism numerical simulation model for CO2-EOR and storage in fractured shale oil reservoirs

Under the policy background and advocacy of carbon capture, utilization, and storage (CCUS), CO2-EOR has become a promising direction in the shale oil reservoir industry. The multi-scale pore structure distribution and fracture structure lead to complex multiphase flow, comprehensively considering multiple mechanisms is crucial for development and CO2 storage in fractured shale reservoirs. In this paper, a multi-mechanism coupled model is developed by MATLAB. Compared to the traditional Eclipse 300 and MATLAB Reservoir Simulation Toolbox (MRST), this model considers the impact of pore structure on fluid phase behavior by the modified Peng–Robinson equation of state (PR-EOS), and the effect simultaneously radiate to Maxwell–Stefan (M–S) diffusion, stress sensitivity, the nano-confinement (N-C) effect. Moreover, a modified embedded discrete fracture model (EDFM) is used to model the complex fractures, which optimizes connection types and half-transmissibility calculation approaches between non-neighboring connections (NNCs). The full implicit equation adopts the finite volume method (FVM) and Newton–Raphson iteration for discretization and solution. The model verification with the Eclipse 300 and MRST is satisfactory. The results show that the interaction between the mechanisms significantly affects the production performance and storage characteristics. The effect of molecular diffusion may be overestimated in oil-dominated (liquid-dominated) shale reservoirs. The well spacing and injection gas rate are the most crucial factors affecting the production by sensitivity analysis. Moreover, the potential gas invasion risk is mentioned. This model provides a reliable theoretical basis for CO2-EOR and sequestration in shale oil reservoirs.

A comprehensive thermodynamic modeling of the solubility of sugar alcohols in ionic liquids

Environmental regulations have recently drawn attention from fossil sources to green materials, among which sugar alcohols (SA) have particular importance due to their vast use in the nutrition, pharmaceutical, and chemical industries. Their properties and equilibrium conditions, including the extraction and solubility behavior utilizing novel solvents such as ionic liquids (ILs), are essential for developing further processes and their optimization. On account of this, the present study aims to develop a comprehensive thermodynamic approach based on simple and accurate tools such as activity coefficient models (ACMs) and equations of state (EoSs), which have not been hitherto addressed. To this end, eleven calculation schemes based on these two approaches were applied to the largest databank investigated thus far (13 SAs, 21 ILs, and 653 data points), and the performance of the models was analyzed. NRTL, free-volume Flory-Huggins (FVFH), and Redlich-Kister (RK) ACMs with different schemes, as well as athermal and ideal solution models, were evaluated and compared against well-known cubic EoSs such as Peng-Robinson (PR) and Valderrama-Patel-Teja (VPT). Benefitting from three adjustable parameters and a simple form, the three-parameter RK model yielded the best results with a 0.82 % (2.77 K) deviation in the entire databank. Moreover, employing temperature-dependent interaction parameters with FVFH ACM (3.55 K, 1.05 %), PR EoS (3.60 K, 1.07 %), and VPT EoS (3.66 K, 1.08 %) improved the accuracy of the calculations remarkably. The results of this contribution prove that thermodynamic models based on NRTL, FVFH, and RK ACMs are the best options for calculating solid–liquid conditions equilibrium of SA-IL systems with a simple and precise calculation procedure, and can therefore be employed for the simulation and optimization tools. This study investigates the most extensive SA-IL databank, a large number of models from different routes, and the nature of SA-IL pairs employing the obtained parameters.

Study on spray characteristics of biodiesel alternative fuels for in-cylinder environment of diesel engine

This paper presents an experimental study of spray characterization of MD-NH (a blend of methyl decanoate and n-heptane in a molar ratio of 1:1 to characterize biodiesel) in an in-cylinder environment of diesel engines to provide a reference for the experimental study of engines in advanced combustion mode. Based on the Peng-Robinson state equation, the thermodynamic model of real fluid was established, and the influence law of ambient temperature and pressure on the diffusion characteristics of fuel flow was analyzed. Based on the constant volume combustion bomb experiments, the variations of spray penetration distance, spray cone angle, spray projection area, spray air entrainment mass, and spray fragmentation forms in different critical environment conditions were studied. The results show that the transport properties of the fuel change abruptly within the critical point neighborhood of the fuel. As the ambient temperature increases, near the critical temperature, the thermal conductivity of biodiesel decreases and then increases; density and kinematic viscosity decrease at an accelerated rate; and surface tension increases to a maximum and then disappears sharply. The diffusion coefficient decreases sharply when the ambient pressure reaches the critical pressure. The spray characteristics of biodiesel in sub/supercritical conditions were different. Compared with the subcritical environment, the biodiesel spray penetration distance decreases, the spray cone angle increases, the spray projection area decreases, and the air entrainment mass increases in the supercritical atmosphere, which induces a gas-liquid interface mixing layer and promotes the mixing of biodiesel with the atmosphere gas. The experimental data in this paper fill the gap in the study of biodiesel spray characteristics in supercritical environments and provide a basis for high-fidelity numerical simulation of the spray model.

Adsorption effects on CO2-oil minimum miscibility pressure in tight reservoirs

CO2 miscible injection holds immense potential for enhancing tight oil recovery, where achieving the minimum miscibility pressure (MMP) is pivotal. Adsorption of CO2 and oil in pores affects the CO2-oil MMP in tight reservoirs, necessitating precise nanoscale MMP calculations and understanding influencing factors. Here, we applied a modified Peng-Robinson equation of state (PR-EOS) for nanoscale MMP calculations, incorporating adsorption layers and effective molar volume to describe adsorption effects. Validation against molecular simulations and nanofluidic experiments shows a maximum deviation of 4.6 %. We found that in nanopores, achieving miscibility demands less CO2 than in bulk. The CO2-oil MMP reduces as pore size decreasing, influenced by adsorption, critical point shift and capillarity. At 5 nm, the MMP is 11.12 MPa, 27.8 % lower than the bulk value (15.4 MPa). Adsorption intensifies this reduction by curtailing free molecules and effective pore radius, and becomes more pronounced for lighter hydrocarbon mixtures. However, the nanoscale CO2-oil MMP is equal to the bulk value when rp ≥ 350 nm. Furthermore, a maximum MMP and the corresponding transition temperature exist for each pore size, and increase as pore size increasing. This method provides a valuable tool for optimizing CO2 miscible injection and carbon storage in challenging nanoscale-pore reservoirs.

AP-x,y Equilibrium data of the binary systems of 1-Butanol and 2-Butanol with argon at 313.15 K and 333.15 K – Measurements and modeling

The equilibrium composition of two binary systems (argon–1-butanol and argon–2-butanol) was measured at 313.15 K and 333.15 K and at pressures up to 640 bar. A high-pressure optical view cell was used for the experiments, while theoretical calculations were based on the Peng-Robinson Equation of State with the Boston-Mathias alpha function. Different equilibrium compositions of argon in butanol isomers, as well as butanol isomer in argon were observed despite the similar molecular weight of isomers (M1-butanol = 74.121 g mol−1 and M2-butanol = 74.122 g mol−1) and a functional hydroxyl group. The difference in vapour pressure, dipole moment and solute-solute interactions lead to different solubility values. Nevertheless, the importance of data predicted by theoretical calculations is based on the possibility of obtaining an approximation to the thermodynamic behaviour of the real systems without the necessity of experimental data.

Comparative Evaluation of a Functions and Volume-Translation Strategies to Predict Densities for Gas(es)-Heavy Oil/Bitumen Systems

Summary In this work, a unified, consistent, and efficient framework has been proposed to better predict the density of a gas(es)-heavy oil/bitumen system by using the Peng-Robinson equation of state (PR EOS) and Soave-Redlich-Kwong (SRK) EOS together with α functions and volume-translation (VT) strategies, respectively. With a database comprising 218 experimentally measured densities for gas(es)-heavy oil/bitumen systems, five α functions defined at a reduced temperature (Tr) of 0.70 as well as three new α functions at Tr = 0.60 together with four VT strategies are selected and evaluated. For α Functions 1 to 4 defined at Tr = 0.70, VTs 1 to 4 lead to an overall absolute average relative deviation (AARD) of 7.21%, 9.74%, 7.02%, and 7.16%, respectively, for predicting the mixture densities. For α Function 5 defined at Tr = 0.70, these four VT strategies predict the mixture density with an AARD of 3.13%, 5.01%, 2.92%, and 2.56%, respectively. As for the two new α Functions 7 and 8 defined at Tr = 0.60, these four VT strategies predict the mixture density with an AARD of 1.38%, 2.57%, 1.34%, and 1.67%, respectively, among which VT 3 has a very close prediction compared to an AARD of 1.31% obtained from the ideal mixing rule with effective density (IM-E).

Unified flash calculations with isenthalpic and isochoric constraints

In the unified flash procedure, a persistent set of unknowns and equations are solved in equilibrium calculations, allowing for simultaneous phase stability and split calculations. For fluids in a subcritical thermodynamic state characterized by pressure and temperature, modeling both liquid and gas phases with inequality conditions for phase fractions has been shown to incorporate the tangent-plane criterion and results in a consistent formulation of compositions for both present and absent phases. However, applications such as high-enthalpy systems in subsurface flow require a state definition using other state variables than pressure and temperature, as well as the capability to represent supercritical phases. Furthermore, the robustness of the flash across a wide range of state values is required if equilibrium dynamics are to be included in a flow and transport problem.This work introduces constraints in terms of enthalpy and volume to allow pressure and temperature to vary in the unified setting. The constraints are shown to arise from equilibrium conditions for the relevant state functions to be minimized. To increase the range of applicability, a modified extension procedure for the compressibility factor was devised, as well as procedures for the flash initialization.The unified formulation is extendable to allow isenthalpic and isochoric flash calculations. The initialization was devised using methodologies from the negative flash and Rachford–Rice equations. Extensive numerical tests with multiple equilibrium definitions in terms of state variables were performed. Gas–liquid, binary and a multicomponent mixture using Peng–Robinson EoS showed consistency of results which are verified using third-party code.

Catalytic making of ethylene‐1‐hexene elastomers: Thermodynamic guide to process development

AbstractEthylene‐alpha olefin elastomers have versatile applications. Solution copolymerization makes them, using ethylene and alpha olefin‐rich comonomer feed and metallocene and postmetallocene precatalysts, at laboratory and industry conditions. Hence, this study models ethylene solubility in toluene‐1‐hexene and n‐hexane‐1‐hexene mixtures using VLE criterion, Peng–Robinson EoS, vdW1f mixing rule, and Shulgin's activity coefficient‐Henry's constant formalism. Levenberg–Marquardt algorithm, with initial conditions comprising quasi‐ideal K factor correlation and Tait liquid phase EoS, solved the model equations. This eliminates present cumbersome literature approach. The predicted solubilities well match the experimental values at all temperature and pressure. Ethylene solubility correlates the liquid phase fluid compressibility to the corresponding catalyst active center residential environment. This offers a new approach to investigate catalyst and copolymerization phenomena and develop ethylene‐1‐hexene elastomer process. Evaluating copolymerization and microstructural property, using ethylene solubility ignoring that in 1‐hexene, introduces significant errors. The present work corrects them and solves a long‐standing polymer reaction engineering problem.

Simulation study of hydrogen sulfide removal in underground gas storage converted from the multilayered sour gas field

A simulation study was carried out to investigate the temporal evolution of H2S in the Huangcaoxia underground gas storage (UGS), which is converted from a depleted sulfur-containing gas field. Based on the rock and fluid properties of the Huangcaoxia gas field, a multilayered model was built. The upper layer Jia-2 contains a high concentration of H2S (27.2 g/m3), and the lower layer Jia-1 contains a low concentration of H2S (14.0 mg/m3). There is also a low-permeability interlayer between Jia-1 and Jia-2. The multi-component fluid characterizations for Jia-1 and Jia-2 were implemented separately using the Peng-Robinson equation of state in order to perform the compositional simulation. The H2S concentration gradually increased in a single cycle and peaked at the end of the production season. The peak H2S concentration in each cycle showed a decreasing trend when the recovery factor (RF) of the gas field was lower than 70%. When the RF was above 70%, the peak H2S concentration increased first and then decreased. A higher reservoir RF, a higher maximum working pressure, and a higher working gas ratio will lead to a higher H2S removal efficiency. Similar to developing multi-layered petroleum fields, the operation of multilayered gas storage can also be divided into multi-layer commingled operation and independent operation for different layers. When the two layers are combined to build the storage, the sweet gas produced from Jia-1 can spontaneously mix with the sour gas produced from Jia-2 within the wellbore, which can significantly reduce the overall H2S concentration in the wellstream. When the working gas volume is set constant, the allocation ratio between the two layers has little effect on the H2S removal. After nine cycles, the produced gas’s H2S concentration can be lowered to 20 mg/m3. Our study recommends combining the Jia-2 and Jia-1 layers to build the Huangcaoxia underground gas storage. This plan can quickly reduce the H2S concentration of the produced gas to 20 mg/m3, thus meeting the gas export standards as well as the HSE (Health, Safety, and Environment) requirements in the field. This study helps the engineers understand the H2S removal for sulfur-containing UGS as well as provides technical guidelines for converting other multilayered sour gas fields into underground storage sites.

Numerical study of the transient behaviors of vapour-liquid equilibrium state CO2 decompression

The vapor–liquid equilibrium (VLE) state of CO2 commonly appears in pipelines for its transport, refrigeration systems, and large-scale trans-critical cycle systems. However, the behavior of sudden leaks in such systems remains unclear, which poses a challenge in assessing the risk of leakage. This work is focused on the decompression behavior of VLE state CO2 with different volume fractions of vapor phases in high-pressure pipeline leakage, specifically with the development of a computational fluid dynamics (CFD) model with a nonequilibrium phase transition and the real gas model. The results suggest that the Peng-Robinson Equation of State (PR EoS) is more conservative in predicting the degree of superheat than that of Span-Wagner (S-W) EoS and GERG-2008 EoS. Moreover, it is found that the initial volume fraction of the vapor phase in VLE state CO2 plays a crucial role in determining the characteristics of sudden leakage, such as pressure, temperature, and decompression wave speed both inside and outside the pipe. However, the position of the Mach disk remains unaffected by the initial volume fraction of the vapor phase. The initial vapor volume fraction of 0.2 has the most significant impact on the transient behaviors of the leakage, that is, the speed of the initial decompression wave is approximately 1.46 times slower than that of pure liquid CO2, the pressure and temperature start to decrease approximately 0.46 ms after those of pure liquid CO2, which is about 5.1 times later. Additionally, the peak pressure of the near-field jet is 6.3% higher and the maximum velocity is 11.4% higher than that of pure liquid CO2. It hopes that this work will contribute to the improvement of research models that assess the consequences of potential high-pressure pipeline rupture scenarios.

Scalable simulation of coupled adsorption and transport of methane in confined complex porous media with density preconditioning

The growing significance of shales and tight formations in the transition to less carbon-intensive and clean energy drives the research endeavor to understand the physics of gas flow within these systems. However, shales are composed of massively heterogeneous physical and chemical features. Most nano-sized pores connect to millimeter-scale fractures, leading to multiscale transport. These nano-scale pore throats demonstrate non-classical flow behavior, such as non-negligible slip velocities and adsorbed gas layers at the boundary. As a result, classical computational fluid dynamics models do not capture the physics. In this work, we develop a coupling scheme for the multiple-relaxation-time (MRT) lattice Boltzmann (LB) method that integrates the Peng-Robinson equation of state into a pseudo-potential interaction model to capture the physics of methane flow in irregular networks of channels that represent nano-scale porous media. We use atomistic simulations to calibrate and validate our model in slit nano-channels. We propose a preconditioning scheme to initialize the coupled transport and adsorption simulation of methane in complex porous media. The results of this implementation of LB agree with Direct Simulation Monte Carlo (DSMC) and Molecular Dynamics (MD) simulations. We then scale up the LB implementation through vectorization and indirect addressing. We parallelize it using Message Passing Interface (MPI) and OpenMP frameworks to simulate transport and adsorption in complex media with a million lattices. We analyze the differences between coupled and transport-only simulations in two case studies and show that considering phase behavior, i.e., adsorption, can significantly change the flow behavior. This work constitutes an important step towards bridging the gap between molecular flow and system-scale behavior of complex disordered porous media.