Evaluating Cubic Plus Association Equation of State Predictive Capacities: A Study on the Transferability of the Hydroxyl Group Associative Parameters

Palma, André M.; Oliveira, Mariana B.; Queimada, António J.; Coutinho, João A. P.

doi:10.1021/acs.iecr.7b00760

Cited by 15 publications

(42 citation statements)

References 46 publications

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“…The overall good results are due to the accurate values of the ideal heat capacity (Cp id ), which is most often the main contribution. 18,35,46 In order to illustrate the above, we calculated the percentage of Cp id /Cp for water with the results from the NIST chemistry webbook 58 at saturated condition and different pressures. The results are shown in Figure 1.…”

Section: Other Resultsmentioning

confidence: 99%

“…Palma et al − proposed a modified CPA EoS to calculate the C v , C p , C v res , and C p res of alcohols and water at saturation. In their works, the original α function (one parameter) was replaced by a 5-parameter function, and two different kinds of ( T -independent and T -dependent) volume shifts were added to the EoS.…”

Section: Discussion Of the Performance Of Different Equations Of Statementioning

confidence: 99%

“…In many cases, the heat capacities of fluids can be estimated with rather low deviations, but higher deviations can be seen, as expected, when we focus only on the residual values which are obtained from the thermodynamic models. The overall good results are due to the accurate values of the ideal heat capacity ( C p id ), which is most often the main contribution. ,, To illustrate the above, we calculated the percentage of C p id / C p for water with the results from the NIST chemistry webbook at saturated conditions and different pressures. The results are shown in Figure .…”

Section: Discussion Of the Performance Of Different Equations Of Statementioning

confidence: 99%

“…Palma et al − modified the CPA EoS with a five-parameter function in the attractive term (the so-called α function) and a volume shift, and they analyzed its performance for the estimation of saturated C v , C p , and residual C p ( C p res ) for water and alcohols. Then, they compared their results with the original CPA.…”

Section: Introductionmentioning

confidence: 99%

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Heat Capacities of Fluids: The Performance of Various Equations of State

Zhu

Liu

et al. 2020

J. Chem. Eng. Data

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Heat capacities are fundamental properties of fluids for heat transfer applications.Accurate data can be generally obtained by experimental methods, which are usually expensive, difficult and time-consuming. In terms of the calculations of heat capacities, many models have been proposed in literature. Equations of state represent one of the most promising methods, but their performance has not been systematically studied and extensively reviewed. In this work, calculations and performance of various equations of state for heat capacities are reviewed, and the different contributions to heat capacities are also discussed. The accuracy of the calculated heat capacities, as presented in literature, is also compared for some specific compounds, and the effects of different parametrization strategies as well as association schemes are analyzed. Finally, calculations for both associating and non-associating compounds are performed using two association models, Cubic Plus Association and Perturbed-Chain Statistical Associating Fluid Theory equations of state, for a wide range of compounds for which the heat capacity results from literature are available.

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Section: Other Resultsmentioning

confidence: 99%

Section: Discussion Of the Performance Of Different Equations Of Statementioning

confidence: 99%

Section: Discussion Of the Performance Of Different Equations Of Statementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Heat Capacities of Fluids: The Performance of Various Equations of State

Zhu

Liu

et al. 2020

J. Chem. Eng. Data

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“…Past studies for CPA have shown that the same association energy is transferrable between alcohols and glycols. 56,57 On the other hand, past studies for PC-SAFT have shown that these parameters are not transferrable and that the association energy of glycols (2080 K) is much lower than that of alcohols (2811 K). 58,59 No root cause was identified for why the optimum PC-SAFT ethylene glycol association energy falls far below all other alcohol parameters (PC-SAFT and CPA) and glycol parameters (CPA).…”

Section: Association Parameter Estimation Workflowmentioning

confidence: 98%

Application of Quantum Chemistry Insights to the Prediction of Phase Equilibria in Associating Systems

Towne

Kontogeorgis

2021

Ind. Eng. Chem. Res.

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Thermodynamic models that explicitly account for association have become essential tools for correlating and predicting multiphase equilibria. These models have many adjustable parameters, which create difficulties for uniquely fitting experimental data. Reducing the number of adjustable parameters is an important pathway to increase the reliability and extrapolation power of thermodynamic models for practical applications. In this work, we revisit the relationship between the chemical and perturbation theories of association. This relationship creates a pathway for estimating association parameters using quantum chemistry calculations and statistical mechanics. Estimated parameters are applied to pure-component calculations, which demonstrate that they can be used to reduce the number of adjustable model parameters for the cubic plus association and perturbed-chain statistical associating fluid theory equations of state.

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