Bubble pressures and vapor-liquid equilibria for four binary hydrocarbon mixtures

Mentzer, Ray A.; Greenkorn, Robert A.; Chao, Kwang‐Chu

doi:10.1016/0021-9614(82)90155-0

Cited by 38 publications

(14 citation statements)

References 10 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…VLE results are typically for one or two temperatures only and are often performed on materials of relatively low purity. Vapor pressures reported by Mentzer et al (1982) show deviations approximately 2-3 times larger than their estimated uncertainty of (0.03 kPa.…”

Section: Comparisons With Literature Valuesmentioning

confidence: 72%

Thermodynamic Equilibria in Xylene Isomerization. 1. The Thermodynamic Properties ofp-Xylene

Chirico¹,

Knipmeyer²,

Nguyen³

et al. 1997

J. Chem. Eng. Data

View full text Add to dashboard Cite

Measurements and calculations leading to the determination of thermodynamic properties for the gaseous and condensed phases of p-xylene (Chemical Abstracts registry number (supplied by the authors) [106-42-3]) are reported. All measurement results reported were obtained with a differential-scanning calorimeter (DSC). The critical temperature was measured by DSC. Saturation heat capacities for the liquid phase between 370 K and 550 K, the critical density and the critical pressure were derived with fitting procedures involving the new DSC results and literature vapor pressures and densities. Results were combined with heat capacities reported in the literature obtained with adiabatic calorimetry and the enthalpy of combustion to derive standard molar entropies, enthalpies, and Gibbs free energies of formation at selected temperatures between 250 K and 550 K. The standard state is defined as the ideal gas at the pressure p ) p°) 101.325 kPa. Standard entropies are compared with those calculated statistically on the basis of assigned vibrational spectra. Results are compared with literature values. Literature vapor pressures, enthalpies of vaporization, virial coefficients, densities, and heat capacities for the condensed and gaseous phases are checked for consistency with the values used in this research.

show abstract

Section: Comparisons With Literature Valuesmentioning

confidence: 72%

Thermodynamic Equilibria in Xylene Isomerization. 1. The Thermodynamic Properties ofp-Xylene

Chirico¹,

Knipmeyer²,

Nguyen³

et al. 1997

J. Chem. Eng. Data

View full text Add to dashboard Cite

show abstract

“…According to the molecular simulation results shown in Figure 12, the aminated and hydroxylated mixtures reside mainly in region (4), which is dominated by excess enthalpy. Furthermore, there is a clear tendency toward the region dominated by enthalpy with increasing temperature for the system without functional groups, that is, the results tend to move from region (2) toward region (1), which is dominated by excess enthalpy when the temperature is increased.…”

Section: Resultsmentioning

confidence: 94%

“…VLE of cyclohexane + benzene: blue lines represent predictive results of the PRSV EOS ( k ij = 0), red lines represent results of the fitted PRSV EOS ( k ij = 0.027), black lines represent predictions with PRSV + WS + COSMO-SAC, black circles represent molecular simulation results with ξ = 0.993 of the modified Lorentz–Berthelot combination rules, and crosses represent experimental data at 298.15, 323.15, and 403.15 K …”

Section: Results and Discussionmentioning

confidence: 99%

“…The pressure and density of the vapor phase are given by p = ρkT(1 + Bρ) and ρ = + − Bp kT B [ (4 / ) 1 1]/2 , respectively. The pressure and molar fraction of the saturated vapor phase were calculated by solving the nonlinear system of equations given by the chemical potentials of the liquid and vapor phases, assuming the equality μ i L = μ i V next to the thermal and mechanical equilibria.…”

Section: Methods and Computational Detailsmentioning

confidence: 99%

“…The fluid phase behavior of the binary systems cyclohexane + benzene (mixture without functional groups), cyclohexanol + phenol (one hydroxyl group bonded to each of the rings), and cyclohexylamine + aniline (one amine group bonded to each of the rings) depends qualitatively on the functional group. Without a functional group, the binary mixture exhibits a pressure maximum azeotrope, − with the hydroxyl group bonded to the rings, the binary system exhibits a pressure minimum azeotrope, and with the amine group bonded to the rings, the binary system is zeotropic . The goal of this work was to elucidate the causes of this varying phase behavior.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms

2017

View full text Add to dashboard Cite

The three binary mixtures cyclohexane + benzene, cyclohexanol + phenol, and cyclohexylamine + aniline exhibit qualitatively different vapor-liquid phase behavior, that is, azeotropic with a pressure maximum, azeotropic with a pressure minimum, and zeotropic, respectively. Employing molecular modeling and simulation, the COSMO-SAC model, and a cubic equation of state, the root of these effects is studied on the basis of phase equilibria, excess properties for volume, enthalpy, and Gibbs energy as well as microscopic structure. It is found that cyclohexane + benzene is characterized by more pronounced repulsive interactions, leading to pressure maximum azeotropy and a positive excess Gibbs energy. Functionalizing the aliphatic and aromatic rings with one amine group each introduces attractive hydrogen bonding interactions of moderate strength that counterbalance such that the mixture becomes zeotropic. The hydroxyl groups introduce strong hydrogen bonding interactions, leading to pressure minimum azeotropy and a negative excess Gibbs energy.

show abstract

An efficient polar cubic equation of state for predictive modeling of phase behavior and critical phenomena of mixtures

Abutaqiya,

Marshall

2024

AIChE Journal

View full text Add to dashboard Cite

A polar cubic equation of state (EOS) is developed by incorporating the dipolar theory of Jog and Chapman into the Soave‐Redlich‐Kwong (SRK) EOS. We propose simplifying assumptions in the dipolar term of Jog and Chapman to reduce the double and triple sums in the theory to single sums. The simplified version of the dipolar theory can significantly improve computational speed and can be used with either Cubic EOS or SAFT‐based EOS. The proposed model, which we call Simplified Polar SRK (SP‐SRK), is parametrized in a similar fashion to classical cubic EOS to exactly reproduce , and will self‐consistently reduce to the base SRK EOS in the absence of polar interactions. Binary VLE data with a non‐polar reference hydrocarbon is used to extract the polarity of the respective functional group. The model shows superior performance in capturing the phase behavior of polar mixtures compared to the base SRK.

show abstract

Bubble pressures and vapor-liquid equilibria for four binary hydrocarbon mixtures

Cited by 38 publications

References 10 publications

Thermodynamic Equilibria in Xylene Isomerization. 1. The Thermodynamic Properties ofp-Xylene

Thermodynamic Equilibria in Xylene Isomerization. 1. The Thermodynamic Properties ofp-Xylene

Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms

An efficient polar cubic equation of state for predictive modeling of phase behavior and critical phenomena of mixtures

Contact Info

Product

Resources

About