To confirm sub-regular solution model valid for predicting the activity of component in binary oxide systems, seven systems in the whole concentration and twelve systems presenting saturation concentration have been s...To confirm sub-regular solution model valid for predicting the activity of component in binary oxide systems, seven systems in the whole concentration and twelve systems presenting saturation concentration have been studied. The total average relative errors of component 1 and 2 are 3.2 % and 4.1% respectively by application of the sub-regular solution model into the systems within the whole concentration. However, the total average relative errors are 16 % and 1088 % in the systems presenting saturation concentration. The results show that sub-regular solu- tion model is not good for predicting the systems presenting saturation concentration, especially for the systems con- taining acidic or neutral oxide. The reason may be that the influence of the two types of oxide on the configuration is greater in binary oxide systems. These oxides can be present in the form of complex anion partly, Si-O, Al-O, Ti-O and so on, for example （SiO4）4-. That is contrary to sub-regular solution model which is supposed that the oxide systems consist of cation and O2-. But compared with regular solution model and quasi-regular solution model, sub- regular solution model is closer to the characteristics of actual solution and the calculated results are superior.展开更多
The modified sub regular solution model was used for a calculation of the activity coefficient of immiscible binary alloy systems. The parameters needed for the calculation are the interaction parameters, λ 1 a...The modified sub regular solution model was used for a calculation of the activity coefficient of immiscible binary alloy systems. The parameters needed for the calculation are the interaction parameters, λ 1 and λ 2, which are represented as a linear function of temperature, T . The molar excess Gibbs free energy, G m E, can be written in the form G m E= x A x B[( λ 11 + λ 12 T )+( λ 21 + λ 22 T ) x B ] The calculation is carried out numerically for three immiscible binary alloy systems, Al Pb, Cu Tl and In V. The agreement between the calculated and experimentally determined values of activity coefficient is excellent.展开更多
The molecular interaction vacancy model （MIVM） is used to estimate simultaneously activities of all components in a range of entire composition of six binary oxide solid solutions and the MnO-FeO-CaO ternary solid s...The molecular interaction vacancy model （MIVM） is used to estimate simultaneously activities of all components in a range of entire composition of six binary oxide solid solutions and the MnO-FeO-CaO ternary solid solution by their binary infinite dilute activity coefficients. The average errors are the 0.03%-5.0% for the binaries and the 4.11%-25.2% for the ternary which is less than that （4.84%-41.2%） of the sub-regular solution model （SRSM）. This shows that MIVM is more effective and reliable than SRSM for the ternary and does not depend on a polynomial approximation with some ternary adjustable parameters.展开更多
A universal thermodynamic model of calculating mass action concentrations for structural units or ion couples in ternary and binary strong electrolyte aqueous solution was developed based on the ion and molecule coexi...A universal thermodynamic model of calculating mass action concentrations for structural units or ion couples in ternary and binary strong electrolyte aqueous solution was developed based on the ion and molecule coexistence theory and verified in four kinds of binary aqueous solutions and two kinds of ternary aqueous solutions. The calculated mass action concentrations of structural units or ion couples in four binary aqueous solutions and two ternary solutions at 298.15 K have good agreement with the reported activity data from literatures after shifting the standard state and concentration unit. Therefore, the calculated mass action concentrations of structural units or ion couples from the developed universal thermodynamic model for ternary and binary aqueous solutions can be applied to predict reaction ability of components in ternary and binary strong electrolyte aqueous solutions. It is also proved that the assumptions applied in the developed thermodynamic model are correct and reasonable, i.e., strong electrolyte aqueous solution is composed of cations and anions as simple ions, H2O as simple molecule and other hydrous salt compounds as complex molecules. The calculated mass action concentrations of structural units or ion couples in ternary and binary strong electrolyte aqueous solutions strictly follow the mass action law.展开更多
Modified quasi-regular solution model has been available based on the sub-regular solution model and quasiregular solution model in this article. The three parameters of this model are set by the computer-aided analys...Modified quasi-regular solution model has been available based on the sub-regular solution model and quasiregular solution model in this article. The three parameters of this model are set by the computer-aided analysis based on the experimental data of activity at two different temperatures. Seven binary molten slag systems in the whole concentration are calculated by application of the model and the average relative error is within 10%. Ten binary molten slag systems presenting saturation concentration are also calculated, but the average relative error is bigger, especially for the systems containing acidic oxide and neutral oxide. The results show that the calculated results are superior to those calculated by application of regular solution model, sub-regular solution model and quasi-regular solution model.展开更多
A sub-regular solution model SELF-SReM4 used to evaluate activity of the components in a homogeneous region of a quaternary system has been developed in Shanghai Enhanced Laboratory of Ferrometallurgy.The application ...A sub-regular solution model SELF-SReM4 used to evaluate activity of the components in a homogeneous region of a quaternary system has been developed in Shanghai Enhanced Laboratory of Ferrometallurgy.The application of SELF-SReM4 in C-Mn-Fe-Si system without the SiC formation has been introduced in previous paper.It’s application for molten slag of MnO-SiO2-Al2O3-CaO was introduced in this paper.They provide a basis for the prediction of the metal-slag equilibrium conditions.展开更多
Model Investigation is the only feasible way to solve the problem about the component activities in concentrated multicomponent alloys and molten slags at present. The basic characteristic of SELF-SReM model is brief...Model Investigation is the only feasible way to solve the problem about the component activities in concentrated multicomponent alloys and molten slags at present. The basic characteristic of SELF-SReM model is briefly introduced in this paper. It intends to give out the systematical value of component activities in the whole homogeneous region of a concentrated multicomponent melt, then to provide a reliable database for the description of the equilibrium conditions associated with metallurgy processes. For molten slags, the key issue is to distinguish the accuracy of thermodynamic properties in binary systems. The fundamental approach for this task is to link the microscopic bond structure and macroscopic activity based on both of the measurement of high tem- perature Raman spectroscopy and the corresponding computation simulation according to molecular dynamics and quantum chemistry.展开更多
A sub-regular solution model SELFSReM4 used to evaluate activities of the components in a homogeneous region of a quaternary system has been developed in Shanghai Enhanced Lab of Ferrometallurgy. This paper introduces...A sub-regular solution model SELFSReM4 used to evaluate activities of the components in a homogeneous region of a quaternary system has been developed in Shanghai Enhanced Lab of Ferrometallurgy. This paper introduces the application of SELFSReM4 in evaluating activities of the components in C-Mn-Fe-Si system without SiC precipitation.展开更多
基金Item Sponsored by National Natural Science Foundation of China(50764006,50574045)Yunnan Basic Applied Research Foundation of China(2006E0021M)
文摘To confirm sub-regular solution model valid for predicting the activity of component in binary oxide systems, seven systems in the whole concentration and twelve systems presenting saturation concentration have been studied. The total average relative errors of component 1 and 2 are 3.2 % and 4.1% respectively by application of the sub-regular solution model into the systems within the whole concentration. However, the total average relative errors are 16 % and 1088 % in the systems presenting saturation concentration. The results show that sub-regular solu- tion model is not good for predicting the systems presenting saturation concentration, especially for the systems con- taining acidic or neutral oxide. The reason may be that the influence of the two types of oxide on the configuration is greater in binary oxide systems. These oxides can be present in the form of complex anion partly, Si-O, Al-O, Ti-O and so on, for example （SiO4）4-. That is contrary to sub-regular solution model which is supposed that the oxide systems consist of cation and O2-. But compared with regular solution model and quasi-regular solution model, sub- regular solution model is closer to the characteristics of actual solution and the calculated results are superior.
文摘The modified sub regular solution model was used for a calculation of the activity coefficient of immiscible binary alloy systems. The parameters needed for the calculation are the interaction parameters, λ 1 and λ 2, which are represented as a linear function of temperature, T . The molar excess Gibbs free energy, G m E, can be written in the form G m E= x A x B[( λ 11 + λ 12 T )+( λ 21 + λ 22 T ) x B ] The calculation is carried out numerically for three immiscible binary alloy systems, Al Pb, Cu Tl and In V. The agreement between the calculated and experimentally determined values of activity coefficient is excellent.
基金financially supported by the National Natural Science Foundation of China (Nos.51090381 and 50764006)
文摘The molecular interaction vacancy model （MIVM） is used to estimate simultaneously activities of all components in a range of entire composition of six binary oxide solid solutions and the MnO-FeO-CaO ternary solid solution by their binary infinite dilute activity coefficients. The average errors are the 0.03%-5.0% for the binaries and the 4.11%-25.2% for the ternary which is less than that （4.84%-41.2%） of the sub-regular solution model （SRSM）. This shows that MIVM is more effective and reliable than SRSM for the ternary and does not depend on a polynomial approximation with some ternary adjustable parameters.
基金Project supported by Publication Foundation of National Science and Technology Academic Books of China
文摘A universal thermodynamic model of calculating mass action concentrations for structural units or ion couples in ternary and binary strong electrolyte aqueous solution was developed based on the ion and molecule coexistence theory and verified in four kinds of binary aqueous solutions and two kinds of ternary aqueous solutions. The calculated mass action concentrations of structural units or ion couples in four binary aqueous solutions and two ternary solutions at 298.15 K have good agreement with the reported activity data from literatures after shifting the standard state and concentration unit. Therefore, the calculated mass action concentrations of structural units or ion couples from the developed universal thermodynamic model for ternary and binary aqueous solutions can be applied to predict reaction ability of components in ternary and binary strong electrolyte aqueous solutions. It is also proved that the assumptions applied in the developed thermodynamic model are correct and reasonable, i.e., strong electrolyte aqueous solution is composed of cations and anions as simple ions, H2O as simple molecule and other hydrous salt compounds as complex molecules. The calculated mass action concentrations of structural units or ion couples in ternary and binary strong electrolyte aqueous solutions strictly follow the mass action law.
基金Item Sponsored by National Natural Science Foundation of China(50764006,50574045)Yunnan Basic Applied Research Foundation of China(2006E0021M)
文摘Modified quasi-regular solution model has been available based on the sub-regular solution model and quasiregular solution model in this article. The three parameters of this model are set by the computer-aided analysis based on the experimental data of activity at two different temperatures. Seven binary molten slag systems in the whole concentration are calculated by application of the model and the average relative error is within 10%. Ten binary molten slag systems presenting saturation concentration are also calculated, but the average relative error is bigger, especially for the systems containing acidic oxide and neutral oxide. The results show that the calculated results are superior to those calculated by application of regular solution model, sub-regular solution model and quasi-regular solution model.
文摘A sub-regular solution model SELF-SReM4 used to evaluate activity of the components in a homogeneous region of a quaternary system has been developed in Shanghai Enhanced Laboratory of Ferrometallurgy.The application of SELF-SReM4 in C-Mn-Fe-Si system without the SiC formation has been introduced in previous paper.It’s application for molten slag of MnO-SiO2-Al2O3-CaO was introduced in this paper.They provide a basis for the prediction of the metal-slag equilibrium conditions.
文摘Model Investigation is the only feasible way to solve the problem about the component activities in concentrated multicomponent alloys and molten slags at present. The basic characteristic of SELF-SReM model is briefly introduced in this paper. It intends to give out the systematical value of component activities in the whole homogeneous region of a concentrated multicomponent melt, then to provide a reliable database for the description of the equilibrium conditions associated with metallurgy processes. For molten slags, the key issue is to distinguish the accuracy of thermodynamic properties in binary systems. The fundamental approach for this task is to link the microscopic bond structure and macroscopic activity based on both of the measurement of high tem- perature Raman spectroscopy and the corresponding computation simulation according to molecular dynamics and quantum chemistry.
文摘A sub-regular solution model SELFSReM4 used to evaluate activities of the components in a homogeneous region of a quaternary system has been developed in Shanghai Enhanced Lab of Ferrometallurgy. This paper introduces the application of SELFSReM4 in evaluating activities of the components in C-Mn-Fe-Si system without SiC precipitation.
