A rigorous approach is proposed to model the mean ion activity coefficient for strong electrolyte systems using the Poisson-Boltzmann equation. An effective screening radius similar to the Debye decay length is introd...A rigorous approach is proposed to model the mean ion activity coefficient for strong electrolyte systems using the Poisson-Boltzmann equation. An effective screening radius similar to the Debye decay length is introduced to define the local composition and new boundary conditions for the central ion. The crystallographic ion size is also considered in the activity coefficient expressions derived and non-electrostatic contributions are neglected. The model is presented for aqueous strong electrolytes and compared with the classical Debye-Hfickel （DH） limiting law for dilute solutions. The radial distribution function is compared with the DH and Monte Carlo studies. The mean ion activity coefficients are calculated for 1：1 aqueous solutions containing strong electrolytes composed of alkali halides. The individual ion activity coefficients and mean ion activity coefficients in mixed sol- vents are predicted with the new equations.展开更多
It is important to know how ILs(ionic liquids)influence organic reaction.In this paper,activity coefficients at infinite dilution of more than 80 organic compounds in ILs are collected and analyzed systematically.Thro...It is important to know how ILs(ionic liquids)influence organic reaction.In this paper,activity coefficients at infinite dilution of more than 80 organic compounds in ILs are collected and analyzed systematically.Through the study on typical organic reactions happened in ILs,such as Diels-Alder,esterification and Friedel-Crafts reaction,the ratio of activity coefficients at infinite dilution of products and reactants is employed to estimate different effects of different structural ILs on the rate and selectivity of reactions.展开更多
This work presented the results of tungstic precipitation from Na2WO4-Na2SO4-H20 system at 293.15 K, with which the Pitzer parameters of β（0）Na2wo4 and β（1）Na2wo4 were determined from Pitzer equation by regressi...This work presented the results of tungstic precipitation from Na2WO4-Na2SO4-H20 system at 293.15 K, with which the Pitzer parameters of β（0）Na2wo4 and β（1）Na2wo4 were determined from Pitzer equation by regression. Thus the mean ionic activity coeffi- cients of sodium tungstate were calculated. The obtained β（0）Na2wo4 and β（1）Na2wo4 were substituted as fixed values in extraction modeling from Na2WO4-H2SO4-H20 system by primary amine （N1923） in toluene as diluent. Meanwhile the activity coeffi- cient expressions in organic phase were varied based on Pitzer theory that the interaction term for the solvent should not be in- cluded. The Pitzer parameters for organic phase were re-regressed in order to make the model more accurate. The average ab- solute relative deviation （AARD） for calculated and experimental molality of WO42 in aqueous phase was 5.24%. The results showed that the model can not only correlate but also predict the liquid-liquid equilibrium （LLE） data.展开更多
基金Supported by the National Natural Science Foundation of China(21206010)
文摘A rigorous approach is proposed to model the mean ion activity coefficient for strong electrolyte systems using the Poisson-Boltzmann equation. An effective screening radius similar to the Debye decay length is introduced to define the local composition and new boundary conditions for the central ion. The crystallographic ion size is also considered in the activity coefficient expressions derived and non-electrostatic contributions are neglected. The model is presented for aqueous strong electrolytes and compared with the classical Debye-Hfickel （DH） limiting law for dilute solutions. The radial distribution function is compared with the DH and Monte Carlo studies. The mean ion activity coefficients are calculated for 1：1 aqueous solutions containing strong electrolytes composed of alkali halides. The individual ion activity coefficients and mean ion activity coefficients in mixed sol- vents are predicted with the new equations.
基金Supported by the National Natural Science Foundation of China（21176248）
文摘It is important to know how ILs(ionic liquids)influence organic reaction.In this paper,activity coefficients at infinite dilution of more than 80 organic compounds in ILs are collected and analyzed systematically.Through the study on typical organic reactions happened in ILs,such as Diels-Alder,esterification and Friedel-Crafts reaction,the ratio of activity coefficients at infinite dilution of products and reactants is employed to estimate different effects of different structural ILs on the rate and selectivity of reactions.
基金supported by the National Natural Science Foundation of China(21206168,51178446)
文摘This work presented the results of tungstic precipitation from Na2WO4-Na2SO4-H20 system at 293.15 K, with which the Pitzer parameters of β（0）Na2wo4 and β（1）Na2wo4 were determined from Pitzer equation by regression. Thus the mean ionic activity coeffi- cients of sodium tungstate were calculated. The obtained β（0）Na2wo4 and β（1）Na2wo4 were substituted as fixed values in extraction modeling from Na2WO4-H2SO4-H20 system by primary amine （N1923） in toluene as diluent. Meanwhile the activity coeffi- cient expressions in organic phase were varied based on Pitzer theory that the interaction term for the solvent should not be in- cluded. The Pitzer parameters for organic phase were re-regressed in order to make the model more accurate. The average ab- solute relative deviation （AARD） for calculated and experimental molality of WO42 in aqueous phase was 5.24%. The results showed that the model can not only correlate but also predict the liquid-liquid equilibrium （LLE） data.
