Solubility of Nitroethane in Hydrocarbons.

Hwa, Stephen Chi Ping; Techo, Robert; Ziegler, W. T.

doi:10.1021/je60018a034

Cited by 17 publications

(4 citation statements)

References 3 publications

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“…Using mutual solubility data at 5°and 25°C. reported by Hwa, Techo, and Ziegler (1963) we obtain the parameters shown in Table II. Assuming linear temperature dependence, we obtain at 45°C.…”

Section: Nrtl Equationmentioning

confidence: 99%

Estimation of Parameters for the NRTL Equation for Excess Gibbs Energies of Strongly Nonideal Liquid Mixtures

Renon¹,

Prausnitz²

1969

Ind. Eng. Chem. Proc. Des. Dev.

527

428

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Section: Nrtl Equationmentioning

confidence: 99%

Estimation of Parameters for the NRTL Equation for Excess Gibbs Energies of Strongly Nonideal Liquid Mixtures

Renon¹,

Prausnitz²

1969

Ind. Eng. Chem. Proc. Des. Dev.

527

428

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“…The existence of the miscibility gap is reproduced reasonably by the COSMO-RS type models and mod. UNIFAC (Do) at all temperatures; for example, the LLE is between x ′ cyclohexane ≅ 0.02 and x ′′ cyclohexane ≅ 0.96 at 298.15 K in comparison with the experimental data x ′ cyclohexane_exp ≅ 0.03 and x ′′ cyclohexane_exp ≅ 0.96.…”

Section: Resultsmentioning

confidence: 95%

Application of COSMO-RS Type Models to the Prediction of Excess Enthalpies

Constantinescu

Rarey

Gmehling

2009

Ind. Eng. Chem. Res.

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This article presents a comparative study about the predictive capability of COSMO-SAC and COSMO-RS(Ol) models with respect to excess enthalpies of various binary systems. Results of the group contribution methods UNIFAC and modified UNIFAC (Do) are given for comparison. COSMO calculations were performed using σ profiles based on density functional theory (BP and B3LYP). These were generated by the quantum chemical programs Turbomole and Gaussian 03, with the basis sets used for the calculation being triple-ζ valence polarization (TZVP) for BP and 6-311G(d,p) in the case of B3LYP. All results are compared with experimental data stored in the Dortmund Data Bank for 10 851 binary data sets (5368 different binary mixtures) with over 165 000 experimental data points from nearly 2000 references and are analyzed according to the types of components in the mixture. As expected, the intensively trained mod. UNIFAC (Do) model performs best in predicting the excess enthalpy of binary systems in most cases, but also COSMO-RS type models often lead to astonishingly good results considering the very small number of parameters used. Overall, relative deviations for a common data set of 30.7% (mod. UNIFAC (Do)) and between 56.7% and 80.8% for the different COSMO-RS flavors were obtained. Whenever experimental data indicated a significant change of the excess enthalpy with temperature, the different COSMO-RS type models failed to reproduce this behavior.

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“…LLE results for the system mentioned are presented in Figure 3, comparing calculated with experimental results from Hwa et al (1963), where even though Margules with 1 parameter is not the best model for simulating the mixture, results are acceptable for the objective in this work, since the purpose was to evaluate the feasibility, and reliability of the QC code for LLE calculations, and is considered satisfactory. The time required for calculating all the points was 1321 s (20 min aprox.…”

Section: Liquid-liquid Equilibrium (Lle)mentioning

confidence: 92%

Quantum Computing for Vapor-Liquid and Liquid-Liquid Equilibrium Calculations

Aguilar-Arias¹,

Consuegra²

2022

Preprint

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A Quantum Computing (QC) environment was implemented to perform calculations for Vapor-Liquid Equilibrium for the system Ethanol – Water at 1.013 bar, and ternary Liquid-Liquid Equilibrium for the system N-Octane – 1-Octene – Nitroethane at 273.15 K. In addition to the common adjustable parameters for the success in simulations, the number of qubits for each case was critical, being required 14 and 24 Toffoli qubits for VLE and LLE respectively. Time required for calculating phase equilibria was about 30s for VLE, and about 20 minutes for LLE in a conventional computer emulating a quantum computer, with codes that must remain unchanged whether a real or emulating machines are used. Measurements and calculations performed in QC will not necessarily replace classical computing, but can work together in order make the hard work easier. Considering the results obtained, the time required, and availability of the software, it may be said that QC must be considered now as another available alternative for engineering calculations.

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Solubility of Nitroethane in Hydrocarbons.

Cited by 17 publications

References 3 publications

Estimation of Parameters for the NRTL Equation for Excess Gibbs Energies of Strongly Nonideal Liquid Mixtures

Estimation of Parameters for the NRTL Equation for Excess Gibbs Energies of Strongly Nonideal Liquid Mixtures

Application of COSMO-RS Type Models to the Prediction of Excess Enthalpies

Quantum Computing for Vapor-Liquid and Liquid-Liquid Equilibrium Calculations

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