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We present several applications of this equation of state, including estimation of pure component properties and computation of the vapor-liquid equilibrium VLE diagram for binary mixtures. We perform high-pressure…. We present several applications of this equation of state including adiabatic flash calculation, determination of the solubility of methanol in natural gas, and the calculation of high-pressure chemical equilibrium. The problems…. Thermodynamic consistency test procedure using orthogonal collocation and the Peng-Robinson equation of state.

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The Christiansen and Fredenslund programs for calculating vapor-liquid equilibria have been modified by replacing the Soave-Redlich-Kwong equation of state with the newly developed Peng-Robinson equation of state. This modification was shown to be a decided improvement for high pressure systems, especially in the critical and upper retrograde regions.


Thermodynamic consistency tests were developed and used to evaluate and compare calculated values from both the modified and unmodified programs with reported experimental data for several vapor-liquid systems. A comparison between Peng-Robinson and Soave-Redlich-Kwong cubic equations of state from modification perspective. The Cubic Equations of State CEOSs are the most important tools in PVT calculations due to their simplicity in use and their extrapolative abilities to condition well outside their correlation ranges.

Unfortunately, most of modifications carried out on these EOSs have no adequate justification for selecting either of these as the basic starting point for the modifications. On the other hand, the subcritical revealed that the great success of the PR CEOS in predicting liquid phase density is only due to its function in shifting the of the SRK CEOS to the lower values Local Sluts Naguabo PR the same curve trend. On the basis of critically-evaluated thermodynamic property data among those recently published, a new Peng-Robinson equation of state for the HFC refrigerants,R,R and Ra,has be end eveloped so as to represent the VLE properties in the vapor-liquid coexisting phase at temperatures KK.

The developed equation of state improves ificantly its effectiveness for practical engineering property calculations at refrigerantion and air-conditioning industries in comparison with conventional Peng-Robinson equation.

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Semi-empirical correlation for binary interaction parameters of the Peng-Robinson equation of state with the van der Waals mixing rules for the prediction of high-pressure vapor-liquid equilibrium. Peng-Robinson equation of state is widely used with the classical van der Waals mixing rules to predict vapor liquid equilibria for systems containing hydrocarbons and related compounds.

This model requires good values of the binary interaction parameter kij. In this work, we developed a semi-empirical correlation for kij partly based on the Huron-Vidal mixing rules.

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We obtained values for the adjustable parameters of the developed formula for over 60 binary systems and over 10 of components. The predictions of the new equation system were slightly better than the constant-kij model in most cases, except for 10 systems whose predictions were considerably improved with the new correlation. Investigation on molecular interactions of binary mixtures of isobutanol with 1-alkanols C1 - C6 at different temperatures.

Densities were measured for binary mixtures of isobutanol with 1-alkanols, namely: methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol and 1-hexanol at the temperatures of The VmE were positive for the mixtures of isobutanol with methanol, ethanol, 1-propanol, 1-butanol, and negative for isobutanol with 1-pentanol and 1-hexanol over the whole composition range. The showed very small deviations from the behavior of ideal solutions in these mixtures and were analyzed to discuss the nature and strength of intermolecular interactions.

Property evaluations of hydrocarbon fuels under supercritical conditions based on cubic equation of state.

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Thermophysical properties, such as density, specific heat, viscosity and thermal conductivity, vary sharply near critical point. To evaluate these properties of hydrocarbons accurately is crucial to the further research of fuel system.

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Comparison was made by the calculating program based on four widely used equations of state EoSand indicated that calculations based on the Peng-Robinson PR equation of state achieve better prediction accuracy among the four equations of state. Due to the small computational amount and high accuracy, the evaluation method proposed in this paper can be implemented into practical application for the de of fuel system. First the SRK EOS is used to predict several pure-component properties, such as liquid and gas molar volumes for isobutane.

Efficient High-Pressure State Equations. A method is presented for a relatively accurate, noniterative, computationally efficient calculation of high-pressure fluid-mixture equations of state, especially targeted to gas turbines and rocket engines. Pressures above I bar and temperatures above K are addressed The method is based on curve fitting an effective reference state relative to departure functions formed using the Peng-Robinson cubic state equation Fit parameters for H2, O2, N2, propane, methane, n-heptane, and methanol are given.

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A numerical algorithm is presented for direct calculation of the cricondenbar and cricondentherm coordinates of natural gas mixtures of known composition based on the Michelsen method. In the course of determination of these coordinates, the equilibrium mole fractions at these points are also calculated.

In this algorithm, the property of the distance from the free energy surfaces to a tangent plane in equilibrium condition is added to saturation calculation as an additional criterion. An equation of state EoS was needed to calculate all required properties. For different EoSs, the impact of the binary interaction coefficient k ij was studied.

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The impact of initial guesses for temperature and pressure was also studied. The convergence speed and the accuracy of the of this new algorithm were compared with experimental data and the obtained from other methods and simulation softwares such as Hysys, Aspen Plus, and EzThermo. A new equation of state for better liquid density prediction of natural gas systems.

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Equations of state formulations, modifications and applications have remained active research areas since the success of van der Waal's equation in The need for better reservoir fluid modeling and characterization is of great importance to petroleum engineers who deal with thermodynamic related properties of petroleum fluids at every stage of the petroleum "life span" from its drilling, to production through the wellbore, to transportation, metering and storage.

Equations of state methods are far less expensive in terms of material cost and time than laboratory or experimental forages and the are interestingly not too far removed from the limits of Local Sluts Naguabo PR accuracy. In most cases, the degree of accuracy obtained, by using various EOS's, though not appreciable, have been acceptable when considering the gain in time. The possibility of obtaining an equation of state which though simple in form and in use, could have the potential of further narrowing the present existing bias between experimentally determined and popular EOS estimated spurred the interest that resulted in this study.

This research study had as its chief objective, to develop a new equation of state that would more efficiently capture the thermodynamic properties of gas condensate fluids, especially the liquid phase density, which is the major weakness of other established and popular cubic equations of state.

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The set objective was satisfied by a new semi analytical cubic three parameter equation of state, derived by the modification of the Local Sluts Naguabo PR term contribution to pressure of the van der Waal EOS without compromising either structural simplicity or accuracy of estimating other vapor liquid equilibria properties. The application of new EOS to single and multi-component light hydrocarbon fluids recorded far lower error values than does the popular two parameter, Peng-Robinson 's PR and three parameter Patel-Teja's PT equations of state.

Furthermore, this research. Equations for calculating hydrogeochemical reactions of minerals and gases such as CO2 at high pressures and temperatures. Calculating the solubility of gases and minerals at the high pressures of carbon capture and storage in geological reservoirs requires an accurate description of the molar volumes of aqueous species and the fugacity coefficients of gases. A more general and reliable calculation of apparent molar volumes of single ions is presented, based on a modified Redlich-Rosenfeld equation.

The modifications substantially reduce the of fitting parameters, while maintaining or even extending the range of temperature and pressure over which molar volumes can be accurately estimated. The coefficients in the HKF-modified-Redlich-Rosenfeld equation were fitted by least-squares on measured solution densities. The limiting volume and attraction factor in the Van der Waals equation of state can be estimated with the Peng-Robinson approach from the critical temperature, pressure, and acentric factor of a gas.

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The Van der Waals equation can then be used to determine the fugacity coefficients for pure gases and gases in a mixture, and the solubility of the gas can be calculated from the fugacity, the molar volume in aqueous solution, and the equilibrium constant. The coefficients for the. Due to environmental regulations carbon-dioxide CO2 is increasingly being used to replace traditional blowing agents in thermoplastic foams.

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CO2 is dissolved in the polymer matrix under supercritical conditions. In order to predict the effect of process parameters on foam properties using numerical modeling, the P-V-T relationship of the blowing agents should accurately be represented at the supercritical state.

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studies in the area of foam modeling have all used ideal gas equation of state to predict the behavior of the blowing agent. In this work the Peng-Robinson equation of state is being used to model the blowing agent during its diffusion into the growing bubble.

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Classical nucleation theory is used to predict the rate of nucleation of bubbles. By solving the mass balance, momentum balance and species conservation equations for each bubble, the model is capable of predicting average bubble size, bubble size distribution and bulk porosity. The effect of the improved model on the bubble growth and foam properties are discussed.

Construction of Joule Thomson inversion curves for mixtures using equation of state.

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The Joule-Thomson effect is at the heart of Joule-Thomson cryocoolers and gas liquefaction cycles. The effective harnessing of this phenomenon necessitates the knowledge of Joule-Thomson coefficient and the inversion curve.

When the working fluid is a mixture, in mix refrigerant Joule-Thomson cryocooler, MRJT the phase diagrams, equations of state and inversion curves of multi-component systems become important. The lowest temperature attainable by such a cryocooler depends on the inversion characteristics of the mixture used.

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In this work the construction of differential Joule-Thomson inversion curves of mixtures using Redlich-Kwong, Soave-Redlich-Kwong and Peng-Robinson equations of state is investigated assuming single phase. It is demonstrated that inversion curves constructed for pure fluids can be improved by choosing an appropriate value of acentric factor. Inversion curves are used to predict maximum inversion temperatures of multicomponent systems. An application where this information is critical is a two-stage J-T cryocooler using a mixture as the working fluid, especially for the second stage.

The pre-cooling temperature that the first stage is required to generate depends on the maximum inversion temperature of the second stage working fluid. Equations of state for real gases on the nuclear scale.

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The formalism to augment the classical models of the equation of state for real gases with quantum statistical effects is presented. It allows an arbitrary excluded volume procedure to model repulsive interactions, and an arbitrary density-dependent mean field to model attractive interactions. In the context of the excluded volume approach, the fits to the nuclear ground state disfavor the values of the effective hard-core radius of a nucleon ificantly smaller than 0. Modifications to the standard VDW repulsion and attraction terms allow one to improve ificantly the value of the nuclear incompressibility factor K0, bringing it closer to empirical estimates.

The generalization to include the baryon-baryon interactions into the hadron resonance gas model is performed. Direct numerical simulations of temporally developing hydrocarbon shear flames at elevated pressure: effects of the equation of state and the unity Lewis assumption. Direct numerical simulations DNS of temporally developing shear flames are used to investigate both equation of state EOS and unity-Lewis Le assumption effects in hydrocarbon flames at elevated pressure. are compared to simulations using the ideal gas law IGL.

The show that while the unity-Le assumption with the IGL EOS under-predicts the flame temperature for all pressures, with the real fluid EOS it under-predicts the flame temperature for 1 and 35 atm and over-predicts the rest. While Ys is over-predicted for elevated pressures with IGL EOS, for the real gas EOS Ys's predictions are similar to using a non-unity Le model derived from non-equilibrium thermodynamics and Local Sluts Naguabo PR diffusivities. Three-phase compositional modeling of CO2 injection by higher-order finite element methods with CPA equation of state for aqueous phase.

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Most simulators for subsurface flow of water, gas, and oil phases use empirical correlations, such as Henry's law, for the CO2 composition in the aqueous phase, and equations of state EOS that do not represent the polar interactions between CO2and water. Widely used simulators are also based on lowest-order finite difference methods and suffer from numerical dispersion and grid sensitivity.

They may not capture the viscous and gravitational fingering that can negatively affect hydrocarbon HC recovery, or aid carbon sequestration in aquifers. We present a three-phase compositional model based on higher-order finite element methods and incorporate rigorous and efficient three-phase-split computations for either three HC phases or water-oil-gas systems.

The main novelty of this work is the formulation of a reservoir simulator with new EOS-based unique three-phase-split computations, which satisfy both the equalities of fugacities in all three phases and the global minimum of Gibbs free energy. We provide five examples that demonstrate twice the convergence rate of our method compared with a finite difference approach, and compare with experimental data and other simulators.

The examples consider gravitational fingering during CO2sequestration in aquifers, viscous fingering in water-alternating-gas injection, and full compositional modeling of three HC phases.

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This work presents a numerical framework to efficiently simulate methane combustion at supercritical pressures. A LES flamelet approach is adapted to for real-gas thermodynamics effects which are a prominent feature of flames at near-critical injection conditions. The thermodynamics model is based on the Peng-Robinson equation of state PR -EoS in conjunction with a novel volume-translation method to correct deficiencies in the transcritical regime. The resulting formulation is more accurate than standard cubic EoSs without deteriorating their good computational performance.

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