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Papers by Igor Prikhodko

Research paper thumbnail of Liquid-liquid equilibrium of alcohol–ester systems with deep eutectic solvent on the base of choline chloride

The Journal of Chemical Thermodynamics, 2018

Liquid-liquid equilibrium of alcoholester systems with deep eutectic solvent on the base of choli... more Liquid-liquid equilibrium of alcoholester systems with deep eutectic solvent on the base of choline chloride,

Research paper thumbnail of Solubility in the system acetic acid – n-amyl alcohol – n-amyl acetate – Water at 293.15 K, 303.15 K, 313.15 K and 323.15 K and atmospheric pressure

The Journal of Chemical Thermodynamics, 2021

Abstract Solubility of the quaternary system acetic acid – n-amyl alcohol – n-amyl acetate – wate... more Abstract Solubility of the quaternary system acetic acid – n-amyl alcohol – n-amyl acetate – water was investigated at 293.15 K, 303.15 K, 313.15 K, 323.15 K and atmospheric pressure. Binodal curves and binodal surfaces were determined using isothermal titration (cloud-point technique) and presented in composition simplices including 3D phase diagrams in composition tetrahedron. Binary mixtures were carried out by the gas chromatography method. Experimental data were predicted using UNIFAC model, and it was found that the calculating results of liquid–liquid equilibria (LLE) are in inconsistent agreement with the experimental data on solubility at all temperatures.

Research paper thumbnail of LiquidLiquid Equilibrium of Alcohol (Ethanol or nPropanol)Ester (Ethyl or nPropyl Propionate) Systems with a Deep Eutectic Solvent Based on Choline Chloride at 293.15 K

Deep eutectic solvents (DESs) formed by choline chloride and urea or glycerol were tested for the... more Deep eutectic solvents (DESs) formed by choline chloride and urea or glycerol were tested for the separation of azeotropic mixtures. The case study was the separation of ethanol–ethyl propionate an...

Research paper thumbnail of Liquid–Liquid Equilibria for Separation of Alcohols from Esters Using Deep Eutectic Solvents Based on Choline Chloride: Experimental Study and Thermodynamic Modeling

Journal of Chemical & Engineering Data, 2019

Deep eutectic solvent (DES) formed by choline chloride and glutaric acid was tested for the separ... more Deep eutectic solvent (DES) formed by choline chloride and glutaric acid was tested for the separation of azeotropic mixtures of ethanol− ethyl acetate, n-propanol−n-propyl acetate, n-butanol−n-butyl acetate, ethanol−ethyl propionate, n-propanol−n-propyl propionate, and n-butanol− n-butyl propionate. For this aim, the experimental data of liquid−liquid equilibria (LLE) were obtained at a temperature of 313.15 K and atmospheric pressure. Liquid−liquid tie-lines were determined and analyzed. The extraction performance of DES was characterized with distribution coefficients and values of selectivity with respect to alcohol. The NRTL model for LLE data correlation was used. Perturbed-chain statistical associating fluid theory had also been applied for modeling LLE using a "pseudo-component" approach for the DES. Both models were shown to give reasonable estimates for the selectivity values.

Research paper thumbnail of Study of Deep Eutectic Solvent on the Base Choline Chloride as Entrainer for the Separation Alcohol–Ester Systems

Journal of Chemical & Engineering Data, 2018

Choline chloride-based deep eutectic solvent (DES) was tested for the separation of azeotropic mi... more Choline chloride-based deep eutectic solvent (DES) was tested for the separation of azeotropic mixtures of ethanol−ethyl acetate, n-propanol−n-propyl acetate and nbutanol−n-butyl acetate via liquid−liquid extraction. The mixture of choline chloride with malonic acid with a molar ratio of 1:1 was used. Extraction experiments were conducted with the ternary mixture ethanol−ethyl acetate−DES at temperatures 293.15, 303.15, and 313.15 K and with ternary mixtures npropanol−n-propyl acetate−DES and n-butanol−n-butyl acetate−DES at 293.15, 303.15, 313.15, and 323.15 K. Liquid− liquid tie-lines for studied systems were determined. The extraction performance of DES was characterized with solute distribution coefficients and values of selectively respectively to alcohol. The influence of the alkyl chain length of the alcohol and ester on the phase equilibria was investigated. Experimental data were fitted using the nonrandom two liquids model.

Research paper thumbnail of Liquid–liquid equilibria for ternary mixtures of 2,2-dimethyl-1,3-dioxolane-4-methanol with n-heptane, toluene, ethanol and water

Fluid Phase Equilibria, 2015

Abstract Liquid–liquid equilibria (LLE) data are presented for three ternary systems: 2,2-dimethy... more Abstract Liquid–liquid equilibria (LLE) data are presented for three ternary systems: 2,2-dimethyl-1,3-dioxolane-4-methanol (DMDM) + n-heptane + ethanol, and DMDM + n-heptane (or toluene) + water. The most of the measurements were performed at 293.15 K and atmospheric pressure, some data obtained relate to 273.15 K. The phase diagrams for the ternary system containing n-heptane and water show the extended heterogeneous area between the water–hydrocarbon side of the concentration triangle and the n-heptane-DMDM side. Much smaller regions of immiscibility with the critical points are observed for the ternary mixtures DMDM + toluene + water and DMDM + n-heptane + ethanol. The experimental LLE data were correlated applying the NRTL model. The UNIFAC interaction parameters for CH2O groups of DMDM were estimated on the base of LLE in the DMDM + n-heptane + ethanol system. The UNIFAC model was applied to predict the LLE diagrams for ternary DMDM + n-heptane (or toluene) + water solutions. Both NRTL and UNIFAC models with the estimated parameters have provided satisfactory results.

Research paper thumbnail of Separation Performance of BioRenewable Deep Eutectic Solvents

Industrial & Engineering Chemistry Research, 2015

© 2015 American Chemical Society. Deep eutectic solvents (DESs) have been regarded as promising c... more © 2015 American Chemical Society. Deep eutectic solvents (DESs) have been regarded as promising cost-effective and environmentally benign alternatives to conventional volatile organic solvents. The screening and selection of the suitable solvent for separation is an important part of the process design. Limiting activity coefficients provide a useful tool for the optimal choice of the selective solvent. For the first time, activity coefficients at infinite dilution have been measured in DESs as a solvent for 23 solutes (aliphatic and aromatic hydrocarbons, alcohols, ketones, ethers, and esters). The DESs were constituted from choline chloride and glycerol in molar ratios of 1:1 and 1:2. The measurements were carried out with the help of gasliquid chromatography in the temperature range 298-358 K. Using experimental results, selectivity of different separation cases was assessed. To verify the separation performance of DESs the perturbed-chain statistical associating fluid theory (PC-SAFT) was employed for the first time. This method appears to be powerful tool for screening of suitable precursors and evaluation of separation performance at temperatures relevant for practical applications. It has turned out that the separation performances of DESs are comparable to those of ionic liquids, but DESs are cheaper, because they are constituted from natural and renewable nontoxic bioresources.

Research paper thumbnail of Modeling of liquid-vapor equilibrium in systems including a light oil-gas component and aromatic and polyaromatic hydrocarbons

Russian Journal of Applied Chemistry, 2002

The Victorov-Smirnova's hole lattice quasichemical group-contribution model (HM) is used to s... more The Victorov-Smirnova's hole lattice quasichemical group-contribution model (HM) is used to simulate the vapor-liquid equilibrium in binary and ternary mixtures systems composed by aromatic (benzene, toluene) and polyaromatic (naphthalene, phenanthrene) hydrocarbons and light oil-gas components (carbon dioxide, hydrogen sulfide, nitrogen, methane, ethane, propane). Eighteen binary and two ternary systems are examined. New group parameters for these systems are estimated. The results of modeling are compared with the experimental data and those predicted by the Peng-Robinson equation of state.

Research paper thumbnail of Application of the Hole Group Quasi-Chemical Model to Evaluation of Azeotropic Properties

Russian Journal of Applied Chemistry, 2005

ABSTRACT Azeotropic parameters (composition, boiling point, equilibrium pressure) were calculated... more ABSTRACT Azeotropic parameters (composition, boiling point, equilibrium pressure) were calculated in terms of the Viktorov-Smirnova lattice-hole quasi-chemical group model for binary and ternary systems in which there is no stratification of solutions formed by various components (hydrocarbons, alkanols, acetic acid, ethanoates, chloroform, acetone, pyridine, and water). Azeotropes of various kinds (positive, negative, saddle-type) were found using simple algorithms, including composition variation. Thirty binary, nine ternary, and one quaternary systems were considered. New group parameters were evaluated. The results of calculations of azeotropes were compared with published experimental data.

Research paper thumbnail of Application of the PC-SAFT equation of state to modeling of solid-liquid equilibria in systems with organic components forming chemical compounds

Russian Journal of Applied Chemistry, 2007

Equilibrium diagrams of liquid and solid phases were calculated by the equation of state, based o... more Equilibrium diagrams of liquid and solid phases were calculated by the equation of state, based on the perturbed-chain statistical associating fluid theory (PC-SAFT) for binary and ternary systems constituted by associating substances (water, alcohols, amines, phenol, bisphenol A, acetamide). Phase diagrams were considered for systems in which congruently and incongruently melting intermolecular compounds are formed and for a system with limited mutual solubility of the components in the liquid state. The results of prognostication of phase equilibria were illustrated by the example of a ternary system constituted by bisphenol A, phenol, and water, in which an adduct of bisphenol A and phenol is formed.

Research paper thumbnail of Prediction of multiphase equilibria in associating fluids by a contact-site quasichemical equation of state

International Journal of Thermophysics, 1995

A contact-site quasichemical equation of state has been used for the modeling of different kinds ... more A contact-site quasichemical equation of state has been used for the modeling of different kinds of fluid phase equilibria (between a gas phase and one or more liquids) over a wide range of conditions. Among the systems of interest are the ternary mixtures water + alkanols + hydrocarbons (alkanes or alkynes), water + alkanols (or acetone) + CO2, water + polyoxyethyleneglycol ethers + heavy alkanes. The model has been applied to describing the thermodynamic properties of the binary subsystems and to predict the phase behavior of the ternary systems. For longer-chain alkanols and hydrocarbons a group-contribution approach is implemented, which allows the modeling when no experimental data are available. The model gives reasonable predictions of phase behavior and the correct trends in the calculated phase diagrams in most cases. The concentrations of associates in liquid and gas phases are estimated by the model and compared with some experimental and computer simulation data. The predictive abilities of the model, its limitations, and possible ways of its improvement are discussed.

Research paper thumbnail of Liquid−Liquid Equilibrium Modeling of Ternary Hydrocarbon + Water + Alkanol Systems †

Industrial & Engineering Chemistry Research, 1997

The associated perturbed anisotropic chain theory (APACT) and the hole quasilattice groupcontribu... more The associated perturbed anisotropic chain theory (APACT) and the hole quasilattice groupcontribution model (HM) have been used to model liquid-liquid equilibria at low pressure in ternary systems composed of hydrocarbons (n-heptane, heptene-1, heptyne-1, benzene, toluene), water, and alkanols (methanol, ethanol, n-propanol, n-butanol, n-pentanol, n-hexanol). Calculations of phase diagrams have been carried out and compared with experimental data. Both equations of state (EOS) tested describe the phase diagrams reasonably well and give the correct slope to the tie lines. However, the HM reproduces the binodal curves better than does the APACT model. In most cases the EOS predict the correct type of phase diagram. The results show that the HM is not only able to fit the experimental data but can be recommended also to predict the liquid-liquid equilibria for the systems under consideration.

Research paper thumbnail of Modeling of solid–liquid equilibria for systems with solid-complex phase formation

Fluid Phase Equilibria, 2007

ABSTRACT The Perturbed-Chain SAFT (PC-SAFT) equation of state (EOS) is applied to model the solid... more ABSTRACT The Perturbed-Chain SAFT (PC-SAFT) equation of state (EOS) is applied to model the solid–liquid equilibria (SLE) of binary and ternary systems showing a solid-complex phase formation. Modeling results for mixtures composed of associating components, e.g. water, alcohols, phenol, bisphenol A (BPA), as well as acetamide are presented. The solid-complex phase formation is modeled as a chemical reaction between species in liquid phase and governed by an equilibrium constant. To calculate the crystallization line of the solid-complex, the stoichiometric composition of the solid-complex and the enthalpy of melting at a reference temperature are required. The phase diagrams for the systems under consideration with various types of SLE are successfully described using only one binary interaction parameter kij for the PC-SAFT EOS. This approach even allows the simultaneous description of vapor–liquid, liquid–liquid as well as solid–liquid equilibria as shown for the phenol–water mixture. Moreover, it was successfully extended to describe the ternary BPA–phenol–water system.

Research paper thumbnail of Phase equilibria modeling by the quasilattice equation of state for binary and ternary systems composed of carbon dioxide, water and some organic components

Fluid Phase Equilibria, 1995

The hole lattice quasichemical group-contribution model (HM) has been applied to describe liquid-... more The hole lattice quasichemical group-contribution model (HM) has been applied to describe liquid-liquid, liquid-liquid-vapour and vapour-hquid equilibria at elevated and high pressures in binary and ternary mixtures containing CO2, water, alkanols, paraffinic and aromatic hydrocarbons. An estimation of the concentration of alkanol monomers in the binaries with CO 2 has been performed. The results of modeling by the HM EOS and the Associated Perturbed Anisotropic Chain Theory (APACT) are compared. In most cases both EOS give satisfactory agreement with experimental data. ~TRODUCTION Phase equilibria studies for systems composed of carbon dioxide, water, alkanols and hydrocarbons are being paid much attention which is due, first of all, to the importance of supercritical fluid extraction and supercritical fluid chromatography for the needs of the pharmaceutical, food, and fuel industries. Comprehensive experimental studies have been performed covering a wide range of temperature and

Research paper thumbnail of Liquid-liquid equilibrium of alcohol–ester systems with deep eutectic solvent on the base of choline chloride

The Journal of Chemical Thermodynamics, 2018

Liquid-liquid equilibrium of alcoholester systems with deep eutectic solvent on the base of choli... more Liquid-liquid equilibrium of alcoholester systems with deep eutectic solvent on the base of choline chloride,

Research paper thumbnail of Solubility in the system acetic acid – n-amyl alcohol – n-amyl acetate – Water at 293.15 K, 303.15 K, 313.15 K and 323.15 K and atmospheric pressure

The Journal of Chemical Thermodynamics, 2021

Abstract Solubility of the quaternary system acetic acid – n-amyl alcohol – n-amyl acetate – wate... more Abstract Solubility of the quaternary system acetic acid – n-amyl alcohol – n-amyl acetate – water was investigated at 293.15 K, 303.15 K, 313.15 K, 323.15 K and atmospheric pressure. Binodal curves and binodal surfaces were determined using isothermal titration (cloud-point technique) and presented in composition simplices including 3D phase diagrams in composition tetrahedron. Binary mixtures were carried out by the gas chromatography method. Experimental data were predicted using UNIFAC model, and it was found that the calculating results of liquid–liquid equilibria (LLE) are in inconsistent agreement with the experimental data on solubility at all temperatures.

Research paper thumbnail of LiquidLiquid Equilibrium of Alcohol (Ethanol or nPropanol)Ester (Ethyl or nPropyl Propionate) Systems with a Deep Eutectic Solvent Based on Choline Chloride at 293.15 K

Deep eutectic solvents (DESs) formed by choline chloride and urea or glycerol were tested for the... more Deep eutectic solvents (DESs) formed by choline chloride and urea or glycerol were tested for the separation of azeotropic mixtures. The case study was the separation of ethanol–ethyl propionate an...

Research paper thumbnail of Liquid–Liquid Equilibria for Separation of Alcohols from Esters Using Deep Eutectic Solvents Based on Choline Chloride: Experimental Study and Thermodynamic Modeling

Journal of Chemical & Engineering Data, 2019

Deep eutectic solvent (DES) formed by choline chloride and glutaric acid was tested for the separ... more Deep eutectic solvent (DES) formed by choline chloride and glutaric acid was tested for the separation of azeotropic mixtures of ethanol− ethyl acetate, n-propanol−n-propyl acetate, n-butanol−n-butyl acetate, ethanol−ethyl propionate, n-propanol−n-propyl propionate, and n-butanol− n-butyl propionate. For this aim, the experimental data of liquid−liquid equilibria (LLE) were obtained at a temperature of 313.15 K and atmospheric pressure. Liquid−liquid tie-lines were determined and analyzed. The extraction performance of DES was characterized with distribution coefficients and values of selectivity with respect to alcohol. The NRTL model for LLE data correlation was used. Perturbed-chain statistical associating fluid theory had also been applied for modeling LLE using a "pseudo-component" approach for the DES. Both models were shown to give reasonable estimates for the selectivity values.

Research paper thumbnail of Study of Deep Eutectic Solvent on the Base Choline Chloride as Entrainer for the Separation Alcohol–Ester Systems

Journal of Chemical & Engineering Data, 2018

Choline chloride-based deep eutectic solvent (DES) was tested for the separation of azeotropic mi... more Choline chloride-based deep eutectic solvent (DES) was tested for the separation of azeotropic mixtures of ethanol−ethyl acetate, n-propanol−n-propyl acetate and nbutanol−n-butyl acetate via liquid−liquid extraction. The mixture of choline chloride with malonic acid with a molar ratio of 1:1 was used. Extraction experiments were conducted with the ternary mixture ethanol−ethyl acetate−DES at temperatures 293.15, 303.15, and 313.15 K and with ternary mixtures npropanol−n-propyl acetate−DES and n-butanol−n-butyl acetate−DES at 293.15, 303.15, 313.15, and 323.15 K. Liquid− liquid tie-lines for studied systems were determined. The extraction performance of DES was characterized with solute distribution coefficients and values of selectively respectively to alcohol. The influence of the alkyl chain length of the alcohol and ester on the phase equilibria was investigated. Experimental data were fitted using the nonrandom two liquids model.

Research paper thumbnail of Liquid–liquid equilibria for ternary mixtures of 2,2-dimethyl-1,3-dioxolane-4-methanol with n-heptane, toluene, ethanol and water

Fluid Phase Equilibria, 2015

Abstract Liquid–liquid equilibria (LLE) data are presented for three ternary systems: 2,2-dimethy... more Abstract Liquid–liquid equilibria (LLE) data are presented for three ternary systems: 2,2-dimethyl-1,3-dioxolane-4-methanol (DMDM) + n-heptane + ethanol, and DMDM + n-heptane (or toluene) + water. The most of the measurements were performed at 293.15 K and atmospheric pressure, some data obtained relate to 273.15 K. The phase diagrams for the ternary system containing n-heptane and water show the extended heterogeneous area between the water–hydrocarbon side of the concentration triangle and the n-heptane-DMDM side. Much smaller regions of immiscibility with the critical points are observed for the ternary mixtures DMDM + toluene + water and DMDM + n-heptane + ethanol. The experimental LLE data were correlated applying the NRTL model. The UNIFAC interaction parameters for CH2O groups of DMDM were estimated on the base of LLE in the DMDM + n-heptane + ethanol system. The UNIFAC model was applied to predict the LLE diagrams for ternary DMDM + n-heptane (or toluene) + water solutions. Both NRTL and UNIFAC models with the estimated parameters have provided satisfactory results.

Research paper thumbnail of Separation Performance of BioRenewable Deep Eutectic Solvents

Industrial & Engineering Chemistry Research, 2015

© 2015 American Chemical Society. Deep eutectic solvents (DESs) have been regarded as promising c... more © 2015 American Chemical Society. Deep eutectic solvents (DESs) have been regarded as promising cost-effective and environmentally benign alternatives to conventional volatile organic solvents. The screening and selection of the suitable solvent for separation is an important part of the process design. Limiting activity coefficients provide a useful tool for the optimal choice of the selective solvent. For the first time, activity coefficients at infinite dilution have been measured in DESs as a solvent for 23 solutes (aliphatic and aromatic hydrocarbons, alcohols, ketones, ethers, and esters). The DESs were constituted from choline chloride and glycerol in molar ratios of 1:1 and 1:2. The measurements were carried out with the help of gasliquid chromatography in the temperature range 298-358 K. Using experimental results, selectivity of different separation cases was assessed. To verify the separation performance of DESs the perturbed-chain statistical associating fluid theory (PC-SAFT) was employed for the first time. This method appears to be powerful tool for screening of suitable precursors and evaluation of separation performance at temperatures relevant for practical applications. It has turned out that the separation performances of DESs are comparable to those of ionic liquids, but DESs are cheaper, because they are constituted from natural and renewable nontoxic bioresources.

Research paper thumbnail of Modeling of liquid-vapor equilibrium in systems including a light oil-gas component and aromatic and polyaromatic hydrocarbons

Russian Journal of Applied Chemistry, 2002

The Victorov-Smirnova's hole lattice quasichemical group-contribution model (HM) is used to s... more The Victorov-Smirnova's hole lattice quasichemical group-contribution model (HM) is used to simulate the vapor-liquid equilibrium in binary and ternary mixtures systems composed by aromatic (benzene, toluene) and polyaromatic (naphthalene, phenanthrene) hydrocarbons and light oil-gas components (carbon dioxide, hydrogen sulfide, nitrogen, methane, ethane, propane). Eighteen binary and two ternary systems are examined. New group parameters for these systems are estimated. The results of modeling are compared with the experimental data and those predicted by the Peng-Robinson equation of state.

Research paper thumbnail of Application of the Hole Group Quasi-Chemical Model to Evaluation of Azeotropic Properties

Russian Journal of Applied Chemistry, 2005

ABSTRACT Azeotropic parameters (composition, boiling point, equilibrium pressure) were calculated... more ABSTRACT Azeotropic parameters (composition, boiling point, equilibrium pressure) were calculated in terms of the Viktorov-Smirnova lattice-hole quasi-chemical group model for binary and ternary systems in which there is no stratification of solutions formed by various components (hydrocarbons, alkanols, acetic acid, ethanoates, chloroform, acetone, pyridine, and water). Azeotropes of various kinds (positive, negative, saddle-type) were found using simple algorithms, including composition variation. Thirty binary, nine ternary, and one quaternary systems were considered. New group parameters were evaluated. The results of calculations of azeotropes were compared with published experimental data.

Research paper thumbnail of Application of the PC-SAFT equation of state to modeling of solid-liquid equilibria in systems with organic components forming chemical compounds

Russian Journal of Applied Chemistry, 2007

Equilibrium diagrams of liquid and solid phases were calculated by the equation of state, based o... more Equilibrium diagrams of liquid and solid phases were calculated by the equation of state, based on the perturbed-chain statistical associating fluid theory (PC-SAFT) for binary and ternary systems constituted by associating substances (water, alcohols, amines, phenol, bisphenol A, acetamide). Phase diagrams were considered for systems in which congruently and incongruently melting intermolecular compounds are formed and for a system with limited mutual solubility of the components in the liquid state. The results of prognostication of phase equilibria were illustrated by the example of a ternary system constituted by bisphenol A, phenol, and water, in which an adduct of bisphenol A and phenol is formed.

Research paper thumbnail of Prediction of multiphase equilibria in associating fluids by a contact-site quasichemical equation of state

International Journal of Thermophysics, 1995

A contact-site quasichemical equation of state has been used for the modeling of different kinds ... more A contact-site quasichemical equation of state has been used for the modeling of different kinds of fluid phase equilibria (between a gas phase and one or more liquids) over a wide range of conditions. Among the systems of interest are the ternary mixtures water + alkanols + hydrocarbons (alkanes or alkynes), water + alkanols (or acetone) + CO2, water + polyoxyethyleneglycol ethers + heavy alkanes. The model has been applied to describing the thermodynamic properties of the binary subsystems and to predict the phase behavior of the ternary systems. For longer-chain alkanols and hydrocarbons a group-contribution approach is implemented, which allows the modeling when no experimental data are available. The model gives reasonable predictions of phase behavior and the correct trends in the calculated phase diagrams in most cases. The concentrations of associates in liquid and gas phases are estimated by the model and compared with some experimental and computer simulation data. The predictive abilities of the model, its limitations, and possible ways of its improvement are discussed.

Research paper thumbnail of Liquid−Liquid Equilibrium Modeling of Ternary Hydrocarbon + Water + Alkanol Systems †

Industrial & Engineering Chemistry Research, 1997

The associated perturbed anisotropic chain theory (APACT) and the hole quasilattice groupcontribu... more The associated perturbed anisotropic chain theory (APACT) and the hole quasilattice groupcontribution model (HM) have been used to model liquid-liquid equilibria at low pressure in ternary systems composed of hydrocarbons (n-heptane, heptene-1, heptyne-1, benzene, toluene), water, and alkanols (methanol, ethanol, n-propanol, n-butanol, n-pentanol, n-hexanol). Calculations of phase diagrams have been carried out and compared with experimental data. Both equations of state (EOS) tested describe the phase diagrams reasonably well and give the correct slope to the tie lines. However, the HM reproduces the binodal curves better than does the APACT model. In most cases the EOS predict the correct type of phase diagram. The results show that the HM is not only able to fit the experimental data but can be recommended also to predict the liquid-liquid equilibria for the systems under consideration.

Research paper thumbnail of Modeling of solid–liquid equilibria for systems with solid-complex phase formation

Fluid Phase Equilibria, 2007

ABSTRACT The Perturbed-Chain SAFT (PC-SAFT) equation of state (EOS) is applied to model the solid... more ABSTRACT The Perturbed-Chain SAFT (PC-SAFT) equation of state (EOS) is applied to model the solid–liquid equilibria (SLE) of binary and ternary systems showing a solid-complex phase formation. Modeling results for mixtures composed of associating components, e.g. water, alcohols, phenol, bisphenol A (BPA), as well as acetamide are presented. The solid-complex phase formation is modeled as a chemical reaction between species in liquid phase and governed by an equilibrium constant. To calculate the crystallization line of the solid-complex, the stoichiometric composition of the solid-complex and the enthalpy of melting at a reference temperature are required. The phase diagrams for the systems under consideration with various types of SLE are successfully described using only one binary interaction parameter kij for the PC-SAFT EOS. This approach even allows the simultaneous description of vapor–liquid, liquid–liquid as well as solid–liquid equilibria as shown for the phenol–water mixture. Moreover, it was successfully extended to describe the ternary BPA–phenol–water system.

Research paper thumbnail of Phase equilibria modeling by the quasilattice equation of state for binary and ternary systems composed of carbon dioxide, water and some organic components

Fluid Phase Equilibria, 1995

The hole lattice quasichemical group-contribution model (HM) has been applied to describe liquid-... more The hole lattice quasichemical group-contribution model (HM) has been applied to describe liquid-liquid, liquid-liquid-vapour and vapour-hquid equilibria at elevated and high pressures in binary and ternary mixtures containing CO2, water, alkanols, paraffinic and aromatic hydrocarbons. An estimation of the concentration of alkanol monomers in the binaries with CO 2 has been performed. The results of modeling by the HM EOS and the Associated Perturbed Anisotropic Chain Theory (APACT) are compared. In most cases both EOS give satisfactory agreement with experimental data. ~TRODUCTION Phase equilibria studies for systems composed of carbon dioxide, water, alkanols and hydrocarbons are being paid much attention which is due, first of all, to the importance of supercritical fluid extraction and supercritical fluid chromatography for the needs of the pharmaceutical, food, and fuel industries. Comprehensive experimental studies have been performed covering a wide range of temperature and