The study deals with modeling the vapor pressures of(solvent + salt) systems depending on the linear solvation energy relation(LSER) principles. The LSER-based vapor pressure model clarifies the simultaneous impact of...The study deals with modeling the vapor pressures of(solvent + salt) systems depending on the linear solvation energy relation(LSER) principles. The LSER-based vapor pressure model clarifies the simultaneous impact of the vapor pressure of a pure solvent estimated by the Xiang-Tan equation, the solubility and solvatochromic parameters of the solvent and the physical properties of the ionic salt. It has been performed independently two structural forms of the generalized solvation model, i.e. the unified solvation model with the integrated properties(USMIP) containing nine physical descriptors and the reduced property-basis solvation model. The vapor pressure data of fourteen(solvent + salt) systems have been processed to analyze statistically the reliability of existing models in terms of a log-ratio objective function. The proposed vapor pressure approaches reproduce the observed performance relatively accurately, yielding the overall design factors of 1.0643 and1.0702 for the integrated property-basis and reduced property-basis solvation models.展开更多
提出了一种计算含盐混合溶剂气液相平衡的新模型,即把活度系数表示为盐的质量摩尔浓度ms和溶剂组成摩尔分数xi的函数,其中盐质量摩尔浓度项表示为盐质量摩尔浓度的二次函数,溶剂组成项由UNIQUAC模型计算。以文献中水-醇-盐和醇-醇-盐的1...提出了一种计算含盐混合溶剂气液相平衡的新模型,即把活度系数表示为盐的质量摩尔浓度ms和溶剂组成摩尔分数xi的函数,其中盐质量摩尔浓度项表示为盐质量摩尔浓度的二次函数,溶剂组成项由UNIQUAC模型计算。以文献中水-醇-盐和醇-醇-盐的11个体系为例,将新模型用于其气液平衡的计算,关联得到了各体系的模型参数。结果表明:将活度系数表示为ms和xi的函数是合适的;每种溶剂组分气相分压的计算值与实验值吻合良好,最大误差为0.928 k Pa。因此,新模型是一种可广泛用于含盐有机溶液体系气液相平衡计算的方法。展开更多
基金the Research Fund of Istanbul University for the technical support of this study.Project number 33167
文摘The study deals with modeling the vapor pressures of(solvent + salt) systems depending on the linear solvation energy relation(LSER) principles. The LSER-based vapor pressure model clarifies the simultaneous impact of the vapor pressure of a pure solvent estimated by the Xiang-Tan equation, the solubility and solvatochromic parameters of the solvent and the physical properties of the ionic salt. It has been performed independently two structural forms of the generalized solvation model, i.e. the unified solvation model with the integrated properties(USMIP) containing nine physical descriptors and the reduced property-basis solvation model. The vapor pressure data of fourteen(solvent + salt) systems have been processed to analyze statistically the reliability of existing models in terms of a log-ratio objective function. The proposed vapor pressure approaches reproduce the observed performance relatively accurately, yielding the overall design factors of 1.0643 and1.0702 for the integrated property-basis and reduced property-basis solvation models.
文摘提出了一种计算含盐混合溶剂气液相平衡的新模型,即把活度系数表示为盐的质量摩尔浓度ms和溶剂组成摩尔分数xi的函数,其中盐质量摩尔浓度项表示为盐质量摩尔浓度的二次函数,溶剂组成项由UNIQUAC模型计算。以文献中水-醇-盐和醇-醇-盐的11个体系为例,将新模型用于其气液平衡的计算,关联得到了各体系的模型参数。结果表明:将活度系数表示为ms和xi的函数是合适的;每种溶剂组分气相分压的计算值与实验值吻合良好,最大误差为0.928 k Pa。因此,新模型是一种可广泛用于含盐有机溶液体系气液相平衡计算的方法。