金属-硫脲配合物的结构复杂,种类繁多,为了解决其由于缺少热力学数据难以进行热力学分析的问题,将金属-硫脲配合物看成由简单有机物和离子组成,采用PeHbo方程、Misenrd估算法和D. F. Taylor法分别计算金属-硫脲配合物和简单有机物及离...金属-硫脲配合物的结构复杂,种类繁多,为了解决其由于缺少热力学数据难以进行热力学分析的问题,将金属-硫脲配合物看成由简单有机物和离子组成,采用PeHbo方程、Misenrd估算法和D. F. Taylor法分别计算金属-硫脲配合物和简单有机物及离子的标准摩尔热容.利用гepцa方程计算金属-硫脲配合物的标准摩尔生成熵,根据简单有机物和离子的标准摩尔生成焓和计算得到的标准摩尔生成熵,计算金属-硫脲配合物的标准摩尔生成自由能.通过对金属-硫脲配合物热力学数据的估算,为实现热力学分析在金属-硫脲配合物中的应用提供理论基础.展开更多
A method for predicting the Gibbs free energies of intermediate compounds in a binary system has been presented, based upon the regulations of the Gibbs free energies of formation of intermediate compounds in the syst...A method for predicting the Gibbs free energies of intermediate compounds in a binary system has been presented, based upon the regulations of the Gibbs free energies of formation of intermediate compounds in the system. The application of this procedure to the V-O system demonstrates that this method is feasible.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
文摘金属-硫脲配合物的结构复杂,种类繁多,为了解决其由于缺少热力学数据难以进行热力学分析的问题,将金属-硫脲配合物看成由简单有机物和离子组成,采用PeHbo方程、Misenrd估算法和D. F. Taylor法分别计算金属-硫脲配合物和简单有机物及离子的标准摩尔热容.利用гepцa方程计算金属-硫脲配合物的标准摩尔生成熵,根据简单有机物和离子的标准摩尔生成焓和计算得到的标准摩尔生成熵,计算金属-硫脲配合物的标准摩尔生成自由能.通过对金属-硫脲配合物热力学数据的估算,为实现热力学分析在金属-硫脲配合物中的应用提供理论基础.
文摘A method for predicting the Gibbs free energies of intermediate compounds in a binary system has been presented, based upon the regulations of the Gibbs free energies of formation of intermediate compounds in the system. The application of this procedure to the V-O system demonstrates that this method is feasible.
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.
