The equilibrium distribution coefficients of 12 impurities （As,Fe,Ca,Co,Al,Cr,Cu,Mg,Mn,Ni,Pb,Zn） in phosphorus were obtained by measuring their effective distribution coefficients at zone travel rate of 3,5,10,15,an...The equilibrium distribution coefficients of 12 impurities （As,Fe,Ca,Co,Al,Cr,Cu,Mg,Mn,Ni,Pb,Zn） in phosphorus were obtained by measuring their effective distribution coefficients at zone travel rate of 3,5,10,15,and 20 mm·h-1 in the purification process with vertical zone-melting technique.The results indicate that the method is reliable.The equilibrium distribution coefficients are below 0.3 except arsenic.展开更多
We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with t...We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with temperature decreases by increasing density. For density ρ＊ = ρσ3 = 0.84 we observe a peak at the value of the self-diffusion coefficient and the critical temperature T＊ = kT/ε = 1.25. The value of the self-diffusion coefficient strongly depends on system size. The data of the self-diffusion coefficient are fitted to a simple analytic relation based on hydrodynamic arguments. This correction scales as N-α, where α is an adjustable parameter and N is the number of particles. It is observed that the values of a 〈 1 provide quite a good correction to the simulation data. The system size dependence is very strong for lower densities, but it is not as strong for higher densities. The self-diffusion coefficient calculated with non-equilibrium molecular dynamic simulations at different temperatures and densities is in good agreement with other calculations fronl the literature.展开更多
In this study,three semipredictive activity coefficient models:Wilson,non-random-two liquid model(NRTL),and universal quasi-chemical model(UNIQUAC),have been used for modeling vapor-liquid equilibrium properties of te...In this study,three semipredictive activity coefficient models:Wilson,non-random-two liquid model(NRTL),and universal quasi-chemical model(UNIQUAC),have been used for modeling vapor-liquid equilibrium properties of ternary mixtures that include substances found in alcoholic distillation processes of wine and musts.In particular,vapor-liquid equilibrium in ternary mixtures containing water + ethanol + congener has been modeled using parameters obtained from binary and ternary mixture data.The congeners are substances that although present in very low concentrations,of the order of part per million,are important enological parameters.The results given by these different models have been compared with literature data and conclusions about the accuracy of the models studied are drawn,recommending the best models for correlating and predicting phase equilibrium properties of this type of mixtures.展开更多
The main reason why the application of nuclear technology in petroleum exploration has not yet been accepted by most exploration workers is that they are not clear about the homologous distribution features of oil and...The main reason why the application of nuclear technology in petroleum exploration has not yet been accepted by most exploration workers is that they are not clear about the homologous distribution features of oil and gas fields and radioactive radiation. The authors hold that the disequilibrium of uranium, radium and radon as a natural radioactive series is the basic feature in the use of this technology in petroleum exploration. The invention Gamma-ray Spectral Measurement of the Equilibium Coefficient Kp and Its Embodiment of the senior author now can readily solve that problem and replace the impedient measure of normalization of uranium and potassium to thorium that had to be proposed before. Application of this impedient measure has some limitations. In areas where the surface is covered by beach or river sands, thorium minerals such as monazite may be concentrated by placering. This could result in local thorium highs that would yield local uranium and potassium lows after normalization to thorium, and these would constitute false anomalies.展开更多
The former uranium ore logging data are mainly used for lithologic identification, stratigraphic division, shale content estimation, preliminary determination of sedimentary environment, accurate determination of spat...The former uranium ore logging data are mainly used for lithologic identification, stratigraphic division, shale content estimation, preliminary determination of sedimentary environment, accurate determination of spatial location, grade, thickness of uranium ore bodies, and determination of casing installation and cementing quality. Uranium-radium balance coefficient is one of the important parameters in uranium exploration, which is of great significance in guiding uranium exploration and studying uranium mineralization law. In this paper, the frequency change of uranium-radium balance coefficient is explored, and the correlation between the balance coefficient and uranium content and sample depth is statistically analyzed, and the determination of uranium-radium balance coefficient in the deposit is made.展开更多
The interaction coefficients of Ca.Ti and Mg in the dilute Sn-based solution have been de- termined at 1500℃.Experimental measurements were taken by equilibrating the slag-alloy systems with metallic Sn as flux and g...The interaction coefficients of Ca.Ti and Mg in the dilute Sn-based solution have been de- termined at 1500℃.Experimental measurements were taken by equilibrating the slag-alloy systems with metallic Sn as flux and graphite as reducing agent under Ar atmosphere mixed with different portion of CO.It was found that a considerable error may produce if the coefficients of ε_(Ca)^(Ca),ε_(Mg)^(Mg)and ε_(Ti)^(Ti)in the molten Sn were neglected when the activities of the components CaO,MgO and TiO_2 in the slags were estimated by this method.展开更多
As a part of the fundamental study related to the reduction smelting of spent lithium-ion batteries and ocean polymetallic nodules based on MnO–SiO_(2)slags,this work investigated the activity coefficient of NiO in S...As a part of the fundamental study related to the reduction smelting of spent lithium-ion batteries and ocean polymetallic nodules based on MnO–SiO_(2)slags,this work investigated the activity coefficient of NiO in SiO_(2)-saturated Mn O–Si O_(2)slag and Al_(2)O_(3)-saturated Mn O–SiO_(2)–Al_(2)O_(3)slag at 1623 K with controlled oxygen partial pressure levels of 10^(-7),10^(-6),and 10^(-5)Pa.Results showed that the solubility of nickel oxide in the slags increased with increasing oxygen partial pressure.The nickel in the Mn O–Si O_(2)slag and Mn O–Si O_(2)–Al_(2)O_(3)slag existed as Ni O under experimental conditions.The addition of Al_(2)O_(3)in the Mn O–Si O_(2)slag decreased the dissolution of nickel in the slag and increased the activity coefficient of Ni O.Furthermore,the activity coefficient of Ni O(γN_(i O)),which is solid Ni O,in the Si O_(2)saturated Mn O–Si O_(2)slag and Al_(2)O_(3)saturated Mn O–Si O_(2)–Al_(2)O_(3)slag at 1623 K can be respectively calculated asγN_(i O)=8.58w(Ni O)+3.18 andγN_(i O)=11.06w(Ni O)+4.07,respectively,where w(Ni O)is the Ni O mass fraction in the slag.展开更多
High-pressure vapor-liquid equilibrium data for the binary systems of methyl propionate＋carbon dioxide and propyl propionate＋carbon dioxide were measured at pressure from 1.00 MPa to 12.00 MPa and temperature in the...High-pressure vapor-liquid equilibrium data for the binary systems of methyl propionate＋carbon dioxide and propyl propionate＋carbon dioxide were measured at pressure from 1.00 MPa to 12.00 MPa and temperature in the range from 313 K to 373 K. Experimental results were correlated with the Peng-Robinson equation of state with the two-parameter van der Waals mixing rule. At the same time, the Henry＇s coefficient, partial molar enthalpy change and partial molar entropy change of CO2 during dissolution at different temperature were also calculated.展开更多
Vapor-liquid equilibrium(VLE) data were measured for ternary system water + ethanol + 1-butyl-3methylimidazolium acetate([bmim][OAc]),in a relatively wide range of ionic liquid(IL) mass fractions up to 0.8.Six sets of...Vapor-liquid equilibrium(VLE) data were measured for ternary system water + ethanol + 1-butyl-3methylimidazolium acetate([bmim][OAc]),in a relatively wide range of ionic liquid(IL) mass fractions up to 0.8.Six sets of complete T-x-y data were obtained,in which the mole fraction of ethanol on IL-free basis was fixed separately at 0.1,0.2,0.4,0.6,0.8,and approximate 0.98.The non-random-two-liquid(NRTL) and electrolyte non-random-two-liquid(eNRTL) equations were used for correlation,showing similar deviations.The ternary VLE was also modeled with the correlation from two data sets,with the mole fractions of ethanol on IL-free basis being 0.1 and approximate 0.98.The VLE data were also reproduced satisfactorily.With the eNRTL model,the root-mean-square deviation for temperature is 0.79 K and that for vapor-phase mole fraction is 0.0094.The calculations are in good agreement with experimental data.The effect of the IL on the VLE behavior of the volatile components is also illustrated.展开更多
Ionic partition equilibrium on a charged membrane immersed in a mixed electrolyte solution was systematically investigated and several models were established for the determination of partition coefficients. On the ba...Ionic partition equilibrium on a charged membrane immersed in a mixed electrolyte solution was systematically investigated and several models were established for the determination of partition coefficients. On the basis of theoretical models, the effects of the concentration ratio λ of the fixed group(charged density) to reference electrolyte, the concentration ratio η between the two electrolytes existing in the solution and the valence of the electrolyte ions on the partition equilibrium in a positively charged membrane were analyzed and simulated within the chosen parameters in detail. The obtainable results can also be applicable to a sytem of mixed electrolytes contacting with a negatively charged membrane. The theoretical calculations were confirmed with the experimental data of model mixed electrolytes, NaCl+HCl and CaCl 2+NaCl partitioned in the system of self made negatively charged membrane sulphonated poly(phenylene oxide)(SPPO) with different charge densities.展开更多
Prediction of vapor-liquid equilibrium （VLE） is extremely necessary to separate liquid mixture in chemical production, especially when the required experimental data are difficult to measure, or the measurement is n...Prediction of vapor-liquid equilibrium （VLE） is extremely necessary to separate liquid mixture in chemical production, especially when the required experimental data are difficult to measure, or the measurement is not economical. The infinite dilution activities can be used to predict VLE. However, it needs both the ends of the activities that are difficult to obtain for many systems. In the present study, a new model is proposed for correlating the frequency shift of C-H stretching band of IR spectra over the whole concentration. Investigated mixtures in- clude water/2-propanol, water/N, N-dimethylformamide （DMF）, water/methanol, water/ethanol, water/1, 4-dioxane, and water/dimethylsulfoxide （DMSO） systems. Simultaneous correlations of C--H frequency shift and VLE data are made. Furthermore, the VLE data were predicted with satisfactory results by the parameters obtained from IR spectra coupled with one ot the intinite chlution activity coefficients.展开更多
At present,the environment impact of refrigerants has been given attention.The binary mixture R152a/R1234ze(E)is an environmentally friendly refrigerant,which solves problems of poor cooling performance of the R1234ze...At present,the environment impact of refrigerants has been given attention.The binary mixture R152a/R1234ze(E)is an environmentally friendly refrigerant,which solves problems of poor cooling performance of the R1234ze(E)cycle and flammability of R152a.In order to obtain its basic thermal and physical parameters,it is necessary to carry out vapor-liquid equilibrium(VLE)research,and the cubic equation of states(EOS)is often used in the calculation of the thermodynamic properties of mixtures.In this paper,the VLE predicted models for R152a/R1234ze(E)in the temperature range of 298.15-328.15 K were constructed using Soave-Redlich-Kwong(SRK),Peng-Robinson(PR)equations of state(EOS)combined with van der Waals(vd W),Huron-Vidal(HV)mixing rules,respectively.The equilibrium pressures and vapor-phase mole fractions of the models were obtained by calculation,and all four models presented an extreme correlation with the experimental data.And it can be concluded that the calculated results of the PR+HV model are closer to the experimental data than those of the other three models,with the average absolute deviation of 0.0027 for vapor-phase mole fraction(AAD(ycal))and the average absolute relative deviation of 0.243%for equilibrium pressure(AARD(pcal)),which provides a basis for accurately calculating the thermophysical properties of the mixture R152a/R1234ze(E).展开更多
Ionic partition equilibrium in charged membrane immersed in solution of single electrolyte with monovalence or multi-valence is systematically investigated and several expressions are established for determination of ...Ionic partition equilibrium in charged membrane immersed in solution of single electrolyte with monovalence or multi-valence is systematically investigated and several expressions are established for determination of partition coefficients. On this basis, the effects of the ratio of membrane charge density to bulk electrolyte solution concentration, the charge sign and valence of electrolyte ions and the type of membrane on the partition equilibrium were analyzed and simulated within chosen parameters. It is revealed that ion partition is not related solely with the respective concentrations but also definitely with the concentration ratio of fixed group to bulk solution in addition to the charge sign and the valence. For a counterion, the partition coefficient increases with this ratio and the valence; while for a coion, the partition coefficient decreases with this ratio and the valence. The theoretical calculations were compared with the experimental data and a good agreement was observed.展开更多
Effects of salt and temperature on the liquid phase equilibrium of the(water + propionic acid + cyclohexanol) system were investigated.The liquid-liquid equilibrium data in the presence of KCl for various salt ionic s...Effects of salt and temperature on the liquid phase equilibrium of the(water + propionic acid + cyclohexanol) system were investigated.The liquid-liquid equilibrium data in the presence of KCl for various salt ionic strength of 0.5,1.0,1.5,2.0,and 2.5 mol·dm3 and in absence of the salt at T=(298.2,303.2,and 308.2)K were determined.The experimental results were correlated based on the Othmer-Tobias equation and Pitzer ion-interaction model.Thermodynamic properties such as distribution coefficients and activity coefficients of propionic acid in water + cyclohexanol were determined.In addition,the separation factor,S,of the chosen solvent was obtained for the investigated system.展开更多
Isobaric vapor-liquid equilibrium (VLE) data were measured for binary mixtures of toluene+N- formylmorpholine, toluene+3-methylthiophene and 3-methylthiophene+N-formylmorpholine at 101.33 kPa. The VLE data of the bina...Isobaric vapor-liquid equilibrium (VLE) data were measured for binary mixtures of toluene+N- formylmorpholine, toluene+3-methylthiophene and 3-methylthiophene+N-formylmorpholine at 101.33 kPa. The VLE data of the binary systems were found to be thermodynamically consistent. The saturated vapor pressure calculated by CSGC-PR equation of the pure component had higher accuracy than that calculated by Antoine equation. The liquid- phase activity coefficients of the binary systems were calculated by the Wilson, NRTL and UNIFAC models, and the binary interaction parameters of the three models were determined by the VLE data. The Wilson model was selected as the most suitable model to predict the VLE data of the ternary system of toluene+3-methylthiophene+N- formylmorpholine. The relative volatility between toluene and 3-methylthiophene was also calculated. Moreover, the effect of N-formylmorpholine as solvent was studied. When the molar ratio of solvent to feed (S/F) was 7, the relative volatility reached 1.904, which is almost twice the relative volatility without solvent. Therefore, N-formylmorpholine can be considered as an effective extracting agent for the separation of the close-boiling mixture of toluene+3- methylthiophene by extractive distillation.展开更多
L-phenylalanine, one of the nine essential amino acids for the human body, is extensively used as an ingredient in food, pharmaceutical and nutrition industries. A suitable equilibrium model is required for purificati...L-phenylalanine, one of the nine essential amino acids for the human body, is extensively used as an ingredient in food, pharmaceutical and nutrition industries. A suitable equilibrium model is required for purification of L-phenylalanine based on ion-exchange chromatography. In this work, the equilibrium uptake of L-phenylalanine on a strong acid-cation exchanger SH11 was investigated experimentally and theoretically. A modified Donnan ion-exchange （DIX） model, which takes the activiW into account, was established to predict the uptake of L-phenylalanine at various solution pH values. The model parameters including selectivity and mean activity coefficient in the resin phase are presented. The modified DIX model is in good agreement with the experimental data. The optimum operating pH value of 2.0, with the highest t-phenylalanine uptake on the resin, is predicted by the model. This basic information combined with the general mass transfer model will lay the foundation for the prediction of dynamic behavior of fixed bed separation process.展开更多
The equilibrium of Mg-S in Ni melt was studied by the method of vapour equilibrium in a sealed chamber.At 1530℃ the equilibrium constant of the reaction MgS_(s)=Mg_(Ni)+S_(Ni)and the activity interaction coefficient ...The equilibrium of Mg-S in Ni melt was studied by the method of vapour equilibrium in a sealed chamber.At 1530℃ the equilibrium constant of the reaction MgS_(s)=Mg_(Ni)+S_(Ni)and the activity interaction coefficient were determined as K_(MgS)=6.76×10^(-5)and e_S^(Mg)=-9.1.展开更多
Vapor-liquid equilibrium(VLE)data for water+2-propanol+1-butyl-3-methylimidazolium chloride([bmim]Cl)were measured.Six sets of complete T,x,y data are reported,in which the 2-propanol mole fraction on IL-free basis is...Vapor-liquid equilibrium(VLE)data for water+2-propanol+1-butyl-3-methylimidazolium chloride([bmim]Cl)were measured.Six sets of complete T,x,y data are reported,in which the 2-propanol mole fraction on IL-free basis is fixed separately at 0.1,0.2,0.4,0.6,0.8,and approximate 0.98,while the IL mass fraction is varied from 0.1 to 0.8,in an interval of 0.1.The non-random-two-liquid(NRTL)and electrolyte non-random-two-liquid(eNRTL)equations are used to correlate the experimental data with satisfactory results.The ternary VLE behavior is also modeled with the parameters obtained by correlating two data sets,in which the mole fraction of 2-propanol on IL-free basis is approximately 0.1 and 0.98.In this way,the six sets of data are reproduced satisfactorily.With the eNRTL model,the root-mean-square deviation for temperature is 0.82 K and that for vapor-phase mole fraction is 0.0078.The influences of IL on activity coefficients and relative volatility of the volatile components are also graphically illustrated.展开更多
Humans spend 64% - 94% of their time indoors;therefore, indoor air quality is very important for potential exposure to volatile organic compounds (VOC). The source of VOC in the subsurface may come from accidental or ...Humans spend 64% - 94% of their time indoors;therefore, indoor air quality is very important for potential exposure to volatile organic compounds (VOC). The source of VOC in the subsurface may come from accidental or intentional releases, leaking landfills or leaking underground and above-ground storage tanks. Once these contaminants are present near or beneath buildings, they may move as a vapour through soil gas and enter the building. A large number of vapour intrusion (VI) algorithms have been published in peer-reviewed publications that link indoor VOC concentrations to the contamination of soils. These models typically include phase partitioning calculations of VOC based on Henry’s law to estimate the concentration of a particular contaminant in soil gas. This paper presents the results from a series of laboratory experiments concerning the use of the Henry’s Law constant for the calculation of toluene concentrations in equilibrium between ground water and soil air. A series of column experiments were conducted with various toluene concentrations in artificial (ground) water to contrast the predicted and observed (soil) air concentrations. The experiments which exclude soil material show a toluene fugacity behaviour roughly in line with Henry’s law whereas the experiments which include soil material result in equilibrium soil concentrations which were around one order-of-magnitude lower than was expected from a Henry Law-based estimation. It is concluded that for toluene inclusion of Henry’s Law in VI algorithms does not provide an adequate description of volatilisation in soils and may lead to an overestimation of health risk. Instead, a model based on a simple description of the relevant intermolecular interactions could be explored.展开更多
基金Supported by the Eleventh Five-year National Key Technology Research and Development Program of China (2007BAE58B01)
文摘The equilibrium distribution coefficients of 12 impurities （As,Fe,Ca,Co,Al,Cr,Cu,Mg,Mn,Ni,Pb,Zn） in phosphorus were obtained by measuring their effective distribution coefficients at zone travel rate of 3,5,10,15,and 20 mm·h-1 in the purification process with vertical zone-melting technique.The results indicate that the method is reliable.The equilibrium distribution coefficients are below 0.3 except arsenic.
基金supported by the National Natural Science Foundation of China (Grant No. 51076128)the National High Technology Research and Development Program of China (Grant No. 2009AA05Z107)
文摘We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with temperature decreases by increasing density. For density ρ＊ = ρσ3 = 0.84 we observe a peak at the value of the self-diffusion coefficient and the critical temperature T＊ = kT/ε = 1.25. The value of the self-diffusion coefficient strongly depends on system size. The data of the self-diffusion coefficient are fitted to a simple analytic relation based on hydrodynamic arguments. This correction scales as N-α, where α is an adjustable parameter and N is the number of particles. It is observed that the values of a 〈 1 provide quite a good correction to the simulation data. The system size dependence is very strong for lower densities, but it is not as strong for higher densities. The self-diffusion coefficient calculated with non-equilibrium molecular dynamic simulations at different temperatures and densities is in good agreement with other calculations fronl the literature.
基金Supported by the Direction of Research of the University of La Serena-Chile (220-2-05 and 220-2-21)the National Council for Scientific and Technological Research,CONICYT (FONDECYT 3020020)
文摘In this study,three semipredictive activity coefficient models:Wilson,non-random-two liquid model(NRTL),and universal quasi-chemical model(UNIQUAC),have been used for modeling vapor-liquid equilibrium properties of ternary mixtures that include substances found in alcoholic distillation processes of wine and musts.In particular,vapor-liquid equilibrium in ternary mixtures containing water + ethanol + congener has been modeled using parameters obtained from binary and ternary mixture data.The congeners are substances that although present in very low concentrations,of the order of part per million,are important enological parameters.The results given by these different models have been compared with literature data and conclusions about the accuracy of the models studied are drawn,recommending the best models for correlating and predicting phase equilibrium properties of this type of mixtures.
文摘The main reason why the application of nuclear technology in petroleum exploration has not yet been accepted by most exploration workers is that they are not clear about the homologous distribution features of oil and gas fields and radioactive radiation. The authors hold that the disequilibrium of uranium, radium and radon as a natural radioactive series is the basic feature in the use of this technology in petroleum exploration. The invention Gamma-ray Spectral Measurement of the Equilibium Coefficient Kp and Its Embodiment of the senior author now can readily solve that problem and replace the impedient measure of normalization of uranium and potassium to thorium that had to be proposed before. Application of this impedient measure has some limitations. In areas where the surface is covered by beach or river sands, thorium minerals such as monazite may be concentrated by placering. This could result in local thorium highs that would yield local uranium and potassium lows after normalization to thorium, and these would constitute false anomalies.
文摘The former uranium ore logging data are mainly used for lithologic identification, stratigraphic division, shale content estimation, preliminary determination of sedimentary environment, accurate determination of spatial location, grade, thickness of uranium ore bodies, and determination of casing installation and cementing quality. Uranium-radium balance coefficient is one of the important parameters in uranium exploration, which is of great significance in guiding uranium exploration and studying uranium mineralization law. In this paper, the frequency change of uranium-radium balance coefficient is explored, and the correlation between the balance coefficient and uranium content and sample depth is statistically analyzed, and the determination of uranium-radium balance coefficient in the deposit is made.
文摘The interaction coefficients of Ca.Ti and Mg in the dilute Sn-based solution have been de- termined at 1500℃.Experimental measurements were taken by equilibrating the slag-alloy systems with metallic Sn as flux and graphite as reducing agent under Ar atmosphere mixed with different portion of CO.It was found that a considerable error may produce if the coefficients of ε_(Ca)^(Ca),ε_(Mg)^(Mg)and ε_(Ti)^(Ti)in the molten Sn were neglected when the activities of the components CaO,MgO and TiO_2 in the slags were estimated by this method.
基金financially supported by the National Natural Science Foundation of China(No.51704038)。
文摘As a part of the fundamental study related to the reduction smelting of spent lithium-ion batteries and ocean polymetallic nodules based on MnO–SiO_(2)slags,this work investigated the activity coefficient of NiO in SiO_(2)-saturated Mn O–Si O_(2)slag and Al_(2)O_(3)-saturated Mn O–SiO_(2)–Al_(2)O_(3)slag at 1623 K with controlled oxygen partial pressure levels of 10^(-7),10^(-6),and 10^(-5)Pa.Results showed that the solubility of nickel oxide in the slags increased with increasing oxygen partial pressure.The nickel in the Mn O–Si O_(2)slag and Mn O–Si O_(2)–Al_(2)O_(3)slag existed as Ni O under experimental conditions.The addition of Al_(2)O_(3)in the Mn O–Si O_(2)slag decreased the dissolution of nickel in the slag and increased the activity coefficient of Ni O.Furthermore,the activity coefficient of Ni O(γN_(i O)),which is solid Ni O,in the Si O_(2)saturated Mn O–Si O_(2)slag and Al_(2)O_(3)saturated Mn O–Si O_(2)–Al_(2)O_(3)slag at 1623 K can be respectively calculated asγN_(i O)=8.58w(Ni O)+3.18 andγN_(i O)=11.06w(Ni O)+4.07,respectively,where w(Ni O)is the Ni O mass fraction in the slag.
文摘High-pressure vapor-liquid equilibrium data for the binary systems of methyl propionate＋carbon dioxide and propyl propionate＋carbon dioxide were measured at pressure from 1.00 MPa to 12.00 MPa and temperature in the range from 313 K to 373 K. Experimental results were correlated with the Peng-Robinson equation of state with the two-parameter van der Waals mixing rule. At the same time, the Henry＇s coefficient, partial molar enthalpy change and partial molar entropy change of CO2 during dissolution at different temperature were also calculated.
基金Supported by the National Natural Science Foundation of China （20776132）
文摘Vapor-liquid equilibrium(VLE) data were measured for ternary system water + ethanol + 1-butyl-3methylimidazolium acetate([bmim][OAc]),in a relatively wide range of ionic liquid(IL) mass fractions up to 0.8.Six sets of complete T-x-y data were obtained,in which the mole fraction of ethanol on IL-free basis was fixed separately at 0.1,0.2,0.4,0.6,0.8,and approximate 0.98.The non-random-two-liquid(NRTL) and electrolyte non-random-two-liquid(eNRTL) equations were used for correlation,showing similar deviations.The ternary VLE was also modeled with the correlation from two data sets,with the mole fractions of ethanol on IL-free basis being 0.1 and approximate 0.98.The VLE data were also reproduced satisfactorily.With the eNRTL model,the root-mean-square deviation for temperature is 0.79 K and that for vapor-phase mole fraction is 0.0094.The calculations are in good agreement with experimental data.The effect of the IL on the VLE behavior of the volatile components is also illustrated.
基金Supported by the National Natural Science Foundation of China(No.2 0 10 6 0 15 and2 9976 0 4 0 ) Natural Science Foun-dation of Anhui Province(No.990 4 5 4 31) and Key Foundation of Educational Comm ittee of Anhui Province(No.2 0 0 0 jl2 5 5 zd)
文摘Ionic partition equilibrium on a charged membrane immersed in a mixed electrolyte solution was systematically investigated and several models were established for the determination of partition coefficients. On the basis of theoretical models, the effects of the concentration ratio λ of the fixed group(charged density) to reference electrolyte, the concentration ratio η between the two electrolytes existing in the solution and the valence of the electrolyte ions on the partition equilibrium in a positively charged membrane were analyzed and simulated within the chosen parameters in detail. The obtainable results can also be applicable to a sytem of mixed electrolytes contacting with a negatively charged membrane. The theoretical calculations were confirmed with the experimental data of model mixed electrolytes, NaCl+HCl and CaCl 2+NaCl partitioned in the system of self made negatively charged membrane sulphonated poly(phenylene oxide)(SPPO) with different charge densities.
基金Supported by the National Natural Science Foundation of China (No.20573093 and No.20434020).
文摘Prediction of vapor-liquid equilibrium （VLE） is extremely necessary to separate liquid mixture in chemical production, especially when the required experimental data are difficult to measure, or the measurement is not economical. The infinite dilution activities can be used to predict VLE. However, it needs both the ends of the activities that are difficult to obtain for many systems. In the present study, a new model is proposed for correlating the frequency shift of C-H stretching band of IR spectra over the whole concentration. Investigated mixtures in- clude water/2-propanol, water/N, N-dimethylformamide （DMF）, water/methanol, water/ethanol, water/1, 4-dioxane, and water/dimethylsulfoxide （DMSO） systems. Simultaneous correlations of C--H frequency shift and VLE data are made. Furthermore, the VLE data were predicted with satisfactory results by the parameters obtained from IR spectra coupled with one ot the intinite chlution activity coefficients.
基金supported by the National Natural Science Foundation of China(22068024).
文摘At present,the environment impact of refrigerants has been given attention.The binary mixture R152a/R1234ze(E)is an environmentally friendly refrigerant,which solves problems of poor cooling performance of the R1234ze(E)cycle and flammability of R152a.In order to obtain its basic thermal and physical parameters,it is necessary to carry out vapor-liquid equilibrium(VLE)research,and the cubic equation of states(EOS)is often used in the calculation of the thermodynamic properties of mixtures.In this paper,the VLE predicted models for R152a/R1234ze(E)in the temperature range of 298.15-328.15 K were constructed using Soave-Redlich-Kwong(SRK),Peng-Robinson(PR)equations of state(EOS)combined with van der Waals(vd W),Huron-Vidal(HV)mixing rules,respectively.The equilibrium pressures and vapor-phase mole fractions of the models were obtained by calculation,and all four models presented an extreme correlation with the experimental data.And it can be concluded that the calculated results of the PR+HV model are closer to the experimental data than those of the other three models,with the average absolute deviation of 0.0027 for vapor-phase mole fraction(AAD(ycal))and the average absolute relative deviation of 0.243%for equilibrium pressure(AARD(pcal)),which provides a basis for accurately calculating the thermophysical properties of the mixture R152a/R1234ze(E).
基金Supported by the National Natural Science Foundation of China (No. 29976040), the Natural Science Foundation of Anhui Province(No. 99045431) and the Foundation of Environments and Resources of USTC (2000).
文摘Ionic partition equilibrium in charged membrane immersed in solution of single electrolyte with monovalence or multi-valence is systematically investigated and several expressions are established for determination of partition coefficients. On this basis, the effects of the ratio of membrane charge density to bulk electrolyte solution concentration, the charge sign and valence of electrolyte ions and the type of membrane on the partition equilibrium were analyzed and simulated within chosen parameters. It is revealed that ion partition is not related solely with the respective concentrations but also definitely with the concentration ratio of fixed group to bulk solution in addition to the charge sign and the valence. For a counterion, the partition coefficient increases with this ratio and the valence; while for a coion, the partition coefficient decreases with this ratio and the valence. The theoretical calculations were compared with the experimental data and a good agreement was observed.
文摘Effects of salt and temperature on the liquid phase equilibrium of the(water + propionic acid + cyclohexanol) system were investigated.The liquid-liquid equilibrium data in the presence of KCl for various salt ionic strength of 0.5,1.0,1.5,2.0,and 2.5 mol·dm3 and in absence of the salt at T=(298.2,303.2,and 308.2)K were determined.The experimental results were correlated based on the Othmer-Tobias equation and Pitzer ion-interaction model.Thermodynamic properties such as distribution coefficients and activity coefficients of propionic acid in water + cyclohexanol were determined.In addition,the separation factor,S,of the chosen solvent was obtained for the investigated system.
文摘Isobaric vapor-liquid equilibrium (VLE) data were measured for binary mixtures of toluene+N- formylmorpholine, toluene+3-methylthiophene and 3-methylthiophene+N-formylmorpholine at 101.33 kPa. The VLE data of the binary systems were found to be thermodynamically consistent. The saturated vapor pressure calculated by CSGC-PR equation of the pure component had higher accuracy than that calculated by Antoine equation. The liquid- phase activity coefficients of the binary systems were calculated by the Wilson, NRTL and UNIFAC models, and the binary interaction parameters of the three models were determined by the VLE data. The Wilson model was selected as the most suitable model to predict the VLE data of the ternary system of toluene+3-methylthiophene+N- formylmorpholine. The relative volatility between toluene and 3-methylthiophene was also calculated. Moreover, the effect of N-formylmorpholine as solvent was studied. When the molar ratio of solvent to feed (S/F) was 7, the relative volatility reached 1.904, which is almost twice the relative volatility without solvent. Therefore, N-formylmorpholine can be considered as an effective extracting agent for the separation of the close-boiling mixture of toluene+3- methylthiophene by extractive distillation.
基金Supported by the Program for Changjiang Scholars and Innovative Research Team in University(No.IRT1066)National Natural Science Foundation of China(No.21306086)Applied Basic Research Programs of Science and Technology Commission Foundation of Jiangsu Province(No.BK20151452)
文摘L-phenylalanine, one of the nine essential amino acids for the human body, is extensively used as an ingredient in food, pharmaceutical and nutrition industries. A suitable equilibrium model is required for purification of L-phenylalanine based on ion-exchange chromatography. In this work, the equilibrium uptake of L-phenylalanine on a strong acid-cation exchanger SH11 was investigated experimentally and theoretically. A modified Donnan ion-exchange （DIX） model, which takes the activiW into account, was established to predict the uptake of L-phenylalanine at various solution pH values. The model parameters including selectivity and mean activity coefficient in the resin phase are presented. The modified DIX model is in good agreement with the experimental data. The optimum operating pH value of 2.0, with the highest t-phenylalanine uptake on the resin, is predicted by the model. This basic information combined with the general mass transfer model will lay the foundation for the prediction of dynamic behavior of fixed bed separation process.
文摘The equilibrium of Mg-S in Ni melt was studied by the method of vapour equilibrium in a sealed chamber.At 1530℃ the equilibrium constant of the reaction MgS_(s)=Mg_(Ni)+S_(Ni)and the activity interaction coefficient were determined as K_(MgS)=6.76×10^(-5)and e_S^(Mg)=-9.1.
基金Supported by the National Natural Science Foundation of China(20776132)the Natural Science Foundation of Zhejiang Province(Y4100699)
文摘Vapor-liquid equilibrium(VLE)data for water+2-propanol+1-butyl-3-methylimidazolium chloride([bmim]Cl)were measured.Six sets of complete T,x,y data are reported,in which the 2-propanol mole fraction on IL-free basis is fixed separately at 0.1,0.2,0.4,0.6,0.8,and approximate 0.98,while the IL mass fraction is varied from 0.1 to 0.8,in an interval of 0.1.The non-random-two-liquid(NRTL)and electrolyte non-random-two-liquid(eNRTL)equations are used to correlate the experimental data with satisfactory results.The ternary VLE behavior is also modeled with the parameters obtained by correlating two data sets,in which the mole fraction of 2-propanol on IL-free basis is approximately 0.1 and 0.98.In this way,the six sets of data are reproduced satisfactorily.With the eNRTL model,the root-mean-square deviation for temperature is 0.82 K and that for vapor-phase mole fraction is 0.0078.The influences of IL on activity coefficients and relative volatility of the volatile components are also graphically illustrated.
文摘Humans spend 64% - 94% of their time indoors;therefore, indoor air quality is very important for potential exposure to volatile organic compounds (VOC). The source of VOC in the subsurface may come from accidental or intentional releases, leaking landfills or leaking underground and above-ground storage tanks. Once these contaminants are present near or beneath buildings, they may move as a vapour through soil gas and enter the building. A large number of vapour intrusion (VI) algorithms have been published in peer-reviewed publications that link indoor VOC concentrations to the contamination of soils. These models typically include phase partitioning calculations of VOC based on Henry’s law to estimate the concentration of a particular contaminant in soil gas. This paper presents the results from a series of laboratory experiments concerning the use of the Henry’s Law constant for the calculation of toluene concentrations in equilibrium between ground water and soil air. A series of column experiments were conducted with various toluene concentrations in artificial (ground) water to contrast the predicted and observed (soil) air concentrations. The experiments which exclude soil material show a toluene fugacity behaviour roughly in line with Henry’s law whereas the experiments which include soil material result in equilibrium soil concentrations which were around one order-of-magnitude lower than was expected from a Henry Law-based estimation. It is concluded that for toluene inclusion of Henry’s Law in VI algorithms does not provide an adequate description of volatilisation in soils and may lead to an overestimation of health risk. Instead, a model based on a simple description of the relevant intermolecular interactions could be explored.
