Avoiding binary interaction parameters in the GC-PC-SAFT model with a parametrization based in VLE and IDAC data: n-Alkanes and 1-alkanols

Bender, Neumara; Cardozo, Nilo Sérgio Medeiros; Soares, Rafael de Pelegrini

doi:10.1016/j.fluid.2015.11.036

Cited by 16 publications

(6 citation statements)

References 69 publications

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“…In PC-SAFT, we could consider 1-alcohols as self-associative molecules with or without the dipolar term. The choice of the association schema (mainly 3B or 2B) may have a significant impact on phase equilibria computation results of mixtures. ,,, As observed in previous works, liquid–liquid and vapor–liquid equilibria of methanol-/ethanol-containing mixtures were qualitatively and quantitatively modeled using the 2B schema while explicitly accounting that the dipolar term does not improve the liquid–liquid prediction of such kind of mixtures. , However, the addition of the dipolar term was shown necessary to correctly represent the liquid–liquid equilibrium of acetic acid- or nitrile-containing mixtures where the polar force is significant. More recently, Cripwell et al have shown that including a dipolar term in the SAFT-VR Mie EoS is not necessary to improve the prediction of the phase equilibria of alcohol mixtures.…”

Section: Determination Of Mg-saft Group Parametersmentioning

confidence: 86%

“…The choice of the association schema (mainly 3B or 2B) may have a significant impact on phase equilibria computation results of mixtures. 5,21,37,38 As observed in previous works, liquid−liquid and vapor−liquid equilibria of methanol-/ethanol-containing mixtures were qualitatively and quantitatively modeled using the 2B schema 21 while explicitly accounting that the dipolar term does not improve the liquid−liquid prediction of such kind of mixtures. 26,39 However, the addition of the dipolar term was shown necessary to correctly represent the liquid−liquid equilibrium of acetic acid-3 or nitrile 4 containing mixtures where the polar force is significant.…”

Section: Determination Of Mg-saft Groupmentioning

confidence: 92%

See 1 more Smart Citation

Predicting the Phase Behavior of Alcohols, Aromatic Alcohols, and Their Mixtures Using the Modified Group-Contribution Perturbed-Chain Statistical Associating Fluid Theory

NguyenHuynh

Tran

Chau

2019

Ind. Eng. Chem. Res.

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The modified group-contribution perturbed-chain statistical associating fluid theory (PC-SAFT) has been extended to model the phase equilibria of alcohols, branched alcohols, aromatic alcohols, and their mixtures. The parameterization has been implemented based on some physical arguments. The association energy of linear alcohols was fixed to the average experimental value, while this parameter for aromatic alcohols was directly estimated from the trimer hydrogen binding energy as evidenced by several experimental investigations. The dipolar moment of aromatic alcohols was reused from that reported experimentally. The importance of the association and the dipolar terms was investigated using the PC-SAFT equation of state by applying the model to represent liquid−liquid equilibrium (LLE) and vapor−liquid equilibrium (VLE) of several mixtures. The results obtained in this work suggest that including the dipolar term does not clearly improve the VLE prediction of linear alcohol-containing mixtures. It was possible to obtain good prediction results of VLE of alcohol-containing mixtures by using a nonzero binary interaction parameter to compensate for omitting the dipolar term (k ij = 0.012, within a 5% deviation on bubble pressure for 95 mixtures with 2616 experimental data). However, the addition of a dipolar term with the 2B association scheme to the PC-SAFT has been proven necessary to correctly describe the LLE/VLE of aromatic alcohol-containing systems. Good LLE and VLE computation results were obtained for almost considered mixtures.

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Section: Determination Of Mg-saft Group Parametersmentioning

confidence: 86%

Section: Determination Of Mg-saft Groupmentioning

confidence: 92%

Predicting the Phase Behavior of Alcohols, Aromatic Alcohols, and Their Mixtures Using the Modified Group-Contribution Perturbed-Chain Statistical Associating Fluid Theory

NguyenHuynh

Tran

Chau

2019

Ind. Eng. Chem. Res.

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“…This was accomplished using pure compound saturation pressures ( P sat ) and saturated liquid molar volume ( v l ), collected from the literature with the aid of the NIST ThermoData Engine software . The objective function ( F obj ) for the optimization of the model parameters was as follows where NP is the number of experimental points; the “calc” superscript denotes the quantity calculated with the F-SAC-Phi, and w = 10 is a weighting factor, ,, so that priority is given to saturation pressure data.…”

Section: Cosmo-sac-phi and F-sac-phi Modelsmentioning

confidence: 99%

“…where NP is the number of experimental points; the "calc" superscript denotes the quantity calculated with the F-SAC-Phi, and w = 10 is a weighting factor, 4,36,37 so that priority is given to saturation pressure data.…”

Section: Rtmentioning

confidence: 99%

Functional-Segment Activity Coefficient Equation of State: F-SAC-Phi

Baladão

Staudt

Soares

2019

Ind. Eng. Chem. Res.

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COSMO-RS refinements and applications have been the focus of numerous works, mainly due to their great predictive capacity. However, these models do not directly include pressure effects. In this work, a methodology for the inclusion of pressure effects in the functional-segment activity coefficient model, F-SAC (a COSMO-based group-contribution method), is proposed. This is accomplished by the combination of F-SAC and lattice-fluid ideas by the inclusion of free volume in the form of holes, generating the F-SAC-Phi model. The computational cost when computing the pressure (given temperature, volume, and molar volume) with the proposed model is similar to the cost for computing activity coefficients with any COSMO-type implementation. For a given pressure, the computational cost increases since an iterative method is needed. The concept is tested for representative substances and mixtures, ranging from light gases to molecules with up to 10 carbons. The proposed model is able to correlate experimental data of saturation pressure and saturated liquid volume of pure substances with deviations of 1.7 and 1.1%, respectively. In the prediction of mixture vapor−liquid equilibria, the resulting model is superior to COSMO-SAC-Phi, SRK-MC (Soave−Redlich−Kwong with the Mathias−Copeman α-function) with the classic van der Waals mixing rule, and PSRK in almost all tested cases, from low pressures to over 100 bar.

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“…Most studies use either the two-site (2B) or the three-site (3B) scheme [2,3,5,7,8,14], but the best phase equilibrium results are obtained when the 2B scheme is used [5,7]. Good VLE results are obtained for mixtures of alcohols with alkanes as well as for cross-associating systems, often better than those when all SAFT parameters are fitted to vapor pressures and liquid densities, but in some case using additional properties (than vapor pressures and liquid densities) in the parameter estimation yields improved pure compound parameters in association equations of state [7].…”

Section: Methanol and Ethanolmentioning

confidence: 99%

Correlation and prediction of liquid–liquid equilibria for alcohol/hydrocarbon mixtures using PC-SAFT equation of state at high pressure up to 150 MPa

NguyenHuynh¹

2016

Fluid Phase Equilibria

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Avoiding binary interaction parameters in the GC-PC-SAFT model with a parametrization based in VLE and IDAC data: n-Alkanes and 1-alkanols

Cited by 16 publications

References 69 publications

Predicting the Phase Behavior of Alcohols, Aromatic Alcohols, and Their Mixtures Using the Modified Group-Contribution Perturbed-Chain Statistical Associating Fluid Theory

Predicting the Phase Behavior of Alcohols, Aromatic Alcohols, and Their Mixtures Using the Modified Group-Contribution Perturbed-Chain Statistical Associating Fluid Theory

Functional-Segment Activity Coefficient Equation of State: F-SAC-Phi

Correlation and prediction of liquid–liquid equilibria for alcohol/hydrocarbon mixtures using PC-SAFT equation of state at high pressure up to 150 MPa

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