• Journal of the Korean Institute of Gas
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• v.14 no.2
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• pp.22-26
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• 2010

In this study, experimental vapor pressures and densities of vapor and liquid phases versus temperature were estimated using PC-SAFT equation. The estimated results were compared with those using PR equation of state. For the vapor phase densities, both equations well predicted the literature data. However, PC-SAFT equation showed better prediction capability for liquid phase densities. In the comparison of vapor-liquid equilibrium prediction capability for the binary systems of methane and ethane, PC-SAFT equation was better than the PR equation.

• Korean Chemical Engineering Research
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• v.56 no.5
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• pp.607-624
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• 2018

We review SAFT equation of state (EOS) which is based on TPT theory and statistical-mechanical principles, and confirm that it can be used as a useful tool to predict vapor-liquid phase equilibria of associating fluid mixtures. We examine theoretical structure of PC-SAFT EOS in great detail, and then assess the applicability and performance of the EOS while applying it to various mixtures containing nonpolar components, polar components and associating components in a stage-wise manner. In contrast to the conventional engineering EOS, PC-SAFT EOS can accurately predict nonideal behaviors of those mixtures without using semi-empirical binary interaction parameter. This is because the SAFT theory is based on a rigorous theoretical framework at molecular level which effectively accounts for various intermolecular interactions, and it thus provides substantial benefits in applying the SAFT EOS to complex thermodynamic phenomena of multi-component mixtures.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.14 no.3
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• pp.1502-1511
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• 2013

In this study, simulation works have been performed for the modeling of $CO_2$ removal process contained in the DME production process through an absorber-stripper system using methanol aqueous solution. Aspen Plus release 7.3 in AspenTech company was utilized as a simulation tool and PC-SAFT modeling equation of state was used as a thermodynamic model. Fitting parameters built-in PC-SAFT model was determined by regressing experimental data, predicted results using PC-SAFT model were compared with experimental data in order to verify the exactness of the thermodynamic model. Optimization works have been performed to reduce the utility consumptions using solvent circulation rate, column operating pressure and feed stage location as manipulated variables.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.18 no.10
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• pp.136-152
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• 2017

The thermodynamic models, PC-SAFT (Perturbed-Chain Statistical Associated Fluid Theory) state equation and the Two-model approach liquid activity coefficient model NRTL (Non Random Two Liquid) + Henry + Peng-Robinson, for modeling the Rectisol process using methanol aqueous solution as the $CO_2$ removal solvent were compared. In addition, to determine the new binary interaction parameters of the PC-SAFT state equations and the Henry's constant of the two-model approach, absorption equilibrium experiments between carbon dioxide and methanol at 273.25K and 262.35K were carried out and regression analysis was performed. The accuracy of the newly determined parameters was verified through the regression results of the experimental data. These model equations and validated parameters were used to model the carbon dioxide removal process. In the case of using the two-model approach, the methanol solvent flow rate required to remove 99.00% of $CO_2$ was estimated to be approximately 43.72% higher, the cooling water consumption in the distillation tower was 39.22% higher, and the steam consumption was 43.09% higher than that using PC-SAFT EOS. In conclusion, the Rectisol process operating under high pressure was designed to be larger than that using the PC-SAFT state equation when modeled using the liquid activity coefficient model equation with Henry's relation. For this reason, if the quantity of low-solubility gas components dissolved in a liquid at a constant temperature is proportional to the partial pressure of the gas phase, the carbon dioxide with high solubility in methanol does not predict the absorption characteristics between methanol and carbon dioxide.

• Korean Chemical Engineering Research
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• v.43 no.5
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• pp.579-587
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• 2005

Phase separations of Poly(4-vinylphenol)(PVPh)/acetone and PVPh/methyl ethyl ketone solutions were measured using the thermal optical analysis (TOA) method. The phase separations of these system showed the behaviors of LCST-type (lower critical solution temperature). The measured cloud temperatures were lowered with increasing molecular weight of PVPh, and cloud temperatures of PVPh/MEK solutions shifted to higher temperature regions, compared to the PVPh/acetone solutions. Phase equilibria of PVPh/ketone solutions were described with taking account of self-associations of PVPh and cross-associations between PVPh and solvent, by using the PC-SAFT equation of state. PC-SAFT EoS parameters of PVPh and cross-association parameters were determined by simultaneously fitting liquid density data of PVPh and VLE data of the PVPh/acetone system. The estimated parameters of PVPh and cross-association parameters were utilized to calculations of the binodal and spinodal curves, and the calculated binodal curves were in good agreements with the experimental cloud temperatures.

• Korean Chemical Engineering Research
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• v.43 no.6
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• pp.704-714
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• 2005

Phase separations of Poly(4-vinylphenol)(PVPh)/Ethyl Acetate and PVPh/Butyl Acetate solutions were measured using the thermal optical analysis (TOA) method. The experimental phase separation data were correlated with liquid-liquid equilibria relations based on PC-SAFT equation of state. The phase separations of these system showed the behaviors of LCST (lower critical solution temperature)-type. The measured cloud temperatures were lowered with increasing in molecular weights of polymer(PVPh), and cloud temperatures of PVPh/Ethyl Acetate solutions shifted to lower temperature regions, compared to the PVPh/Butyl Acetate solutions. Extents of cross-association between solvent molecule and polymer in the PVPh/Ethyl Acetate solutions were measured using the FT-IR spectrum analysis method, and cross-association parameters of PC-SAFT model were estimated from experimental extents of cross-association. By using the estimated cross-association parameters between PVPh and solvent molecule, binodal and spinodal curves of liquid-liquid equilibria in PVPh/Ethyl Acetate and PVPh/Butyl Acetate solutions were calculated from PC-SAFT equation of state. The calculated binodal curves of these system were shown to be well agreeable with the experimental cloud temperature curves.

• Korean Chemical Engineering Research
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• v.48 no.4
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• pp.519-533
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• 2010

Activity oefficients and solubilities of L-Alanine in aqueous solutions containing each of four electrolytes(NaCl, KCl, $NaNO_3$ and $KNO_3$) were measured at 298.15 K. The measurements of activity coefficients were carried out in the electrochemical cell coupled with two ion-selective electrodes(cation and anion), and the solubilities were measured by the gravimetric analysis of saturated solutions in equilibrium with the solid phase of L-alanine. To model the activity coefficients and solubilities of amino acid in the amino acid/electrolyte aqueous solutions, thermodynamic relations of the residual Helmholtz free energy in the amino acid/electrolyte aqueous solutions were developed based on the perturbed-chain statistical associating fluid theory(PC-SAFT) combined with the primitive mean spherical approximation(primitive-MSA). In the present model, it is assumed that the zwitterions of L-alanine are associated with each other and cross-associated with water molecules, and also cross-associated with the cation and anion dissociated from an electrolyte(inorganic salt). The activity coefficients and solubilities of L-Alanine calculated from the theoretical model proposed in this work are found to be well agreeable with experimental data.