A New Two-Constant Equation of State

Peng, Ding‐Yu; Robinson, Donald B.

doi:10.1021/i160057a011

Cited by 11,264 publications

(6,589 citation statements)

References 12 publications

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“…The predicted equilibrium lines shown in Figure 8 and the similar figures that follow were calculated by using the mixture form of the Peng-Robinson equation of state 11 to calculate the fugacity of the gas and liquid phases of the guests on a waterfree basis. The hydrate-water-guest equilibrium and the composition of the hydrate phase were computed by using the cell potential method.…”

Section: Phase Equilibrium Predictionsmentioning

confidence: 68%

Application of the Cell Potential Method To Predict Phase Equilibria of Multicomponent Gas Hydrate Systems

et al. 2005

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We present the application of a mathematical method reported earlier 1 by which the van der Waals-Platteeuw statistical mechanical model with the Lennard-Jones and Devonshire approximation can be posed as an integral equation with the unknown function being the intermolecular potential between the guest molecules and the host molecules. This method allows us to solve for the potential directly for hydrates for which the Langmuir constants are computed, either from experimental data or from ab initio data. Given the assumptions made in the van der Waals-Platteeuw model with the spherical-cell approximation, there are an infinite number of solutions; however, the only solution without cusps is a unique central-well solution in which the potential is at a finite minimum at the center to the cage. From this central-well solution, we have found the potential well depths and volumes of negative energy for 16 single-component hydrate systems: ethane (C 2 H 6 ), cyclopropane (C 3 H 6 ), methane (CH 4 ), argon (Ar), and chlorodifluoromethane (R-22) in structure I; and ethane (C 2 H 6 ), cyclopropane (C 3 H 6 ), propane (C 3 H 8 ), isobutane (C 4 H 10 ), methane (CH 4 ), argon (Ar), trichlorofluoromethane (R-11), dichlorodifluoromethane (R-12), bromotrifluoromethane (R-13B1), chloroform (CHCl 3 ), and 1,1,1,2-tetrafluoroethane (R-134a) in structure II. This method and the calculated cell potentials were validated by predicting existing mixed hydrate phase equilibrium data without any fitting parameters and calculating mixture phase diagrams for methane, ethane, isobutane, and cyclopropane mixtures. Several structural transitions that have been determined experimentally as well as some structural transitions that have not been examined experimentally were also predicted. In the methane-cyclopropane hydrate system, a structural transition from structure I to structure II and back to structure I is predicted to occur outside of the known structure II range for the cyclopropane hydrate. Quintuple (L w -sI-sII-L hc -V) points have been predicted for the ethane-propane-water (277.3 K, 12.28 bar, and x eth,waterfree ) 0.676) and ethane-isobutanewater (274.7 K, 7.18 bar, and x eth,waterfree ) 0.81) systems.

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Section: Phase Equilibrium Predictionsmentioning

confidence: 68%

Application of the Cell Potential Method To Predict Phase Equilibria of Multicomponent Gas Hydrate Systems

et al. 2005

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“…As previously mentioned, the PengRobinson (Peng and Robinson, 1976) equation-of-state (PR-EOS) is used in the GPAS compositional model, which is expressed as…”

Section: Phase Behavior Calculationsmentioning

confidence: 99%

Development of an Efficient Embedded Discrete Fracture Model for 3D Compositional Reservoir Simulation in Fractured Reservoirs

et al. 2013

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Summary Many naturally fractured reservoirs around the world have depleted significantly, and improved-oil-recovery (IOR) processes are necessary for further development. Hence, the modeling of fractured reservoirs has received increased attention recently. Accurate modeling and simulation of naturally fractured reservoirs (NFRs) is still challenging because of permeability anisotropies and contrasts. Nonphysical abstractions inherent in conventional dual-porosity and dual-permeability models make them inadequate for solving different fluid-flow problems in fractured reservoirs. Also, recent technologies for discrete fracture modeling may suffer from large simulation run times, and the industry has not used such approaches widely, even though they give more-accurate representations of fractured reservoirs than dual-continuum models. We developed an embedded discrete fracture model (DFM) for an in-house compositional reservoir simulator that borrows the dual-medium concept from conventional dual-continuum models and also incorporates the effect of each fracture explicitly. The model is compatible with existing finite-difference reservoir simulators. In contrast to dual-continuum models, fractures have arbitrary orientations and can be oblique or vertical, honoring the complexity of a typical NFR. The accuracy of the embedded DFM is confirmed by comparing the results with the fine-grid, explicit-fracture simulations for a case study including orthogonal fractures and a case with a nonaligned fracture. We also perform a grid-sensitivity study to show the convergence of the method as the grid is refined. Our simulations indicate that to achieve accurate results, the embedded discrete fracture model may only require moderate mesh refinement around the fractures and hence offers a computationally efficient approach. Furthermore, examples of waterflooding, gas injection, and primary depletion are presented to demonstrate the performance and applicability of the developed method for simulating fluid flow in NFRs.

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“…19 The simulation supercell contained six (2x1x3) unit cells with periodic boundary conditions. The fugacity has been calculated from the Peng-Robinson equation of state 20 and the MOF and the guest gas molecules were considered to be rigid. A Lennard-Jones potential has been used to describe the Van der Waals interactions with a cut-off distance of 14.0 Å. Density Functional Theory (DFT) calculations were performed to derive the partial atomic charges subsequently used in the GCMC calculations and to calculate the binding energy of CH 4 and CO 2 to the binuclear Bi node.…”

Section: Modelling and Simulationsmentioning

confidence: 99%

A Novel Bismuth‐Based Metal–Organic Framework for High Volumetric Methane and Carbon Dioxide Adsorption

Savage

Yang

Suyetin

et al. 2014

Chemistry A European J

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A New Two-Constant Equation of State

Cited by 11,264 publications

References 12 publications

Application of the Cell Potential Method To Predict Phase Equilibria of Multicomponent Gas Hydrate Systems

Application of the Cell Potential Method To Predict Phase Equilibria of Multicomponent Gas Hydrate Systems

Development of an Efficient Embedded Discrete Fracture Model for 3D Compositional Reservoir Simulation in Fractured Reservoirs

A Novel Bismuth‐Based Metal–Organic Framework for High Volumetric Methane and Carbon Dioxide Adsorption

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