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Updated: May 26, 2025

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使用基于QSPR的COSMO描述器来预测离子液体 (IL) 中水的无限稀释活动系数的MLR数据驱动

Ali Ebrahimpoor Gorji1, Juho-Pekka Laakso1, Ville Alopaeus1

  • 1School of Chemical Technology, Department of Chemical and Metallurgical Engineering, Research Group of Chemical Engineering, Aalto University, P.O. Box 16100, FI- 00076 Aalto, Finland.

Journal of chemical information and modeling
|February 21, 2025
PubMed
概括

定量结构与属性关系 (QSAR/QSPR) 模型准确预测水的结构与属性关系.

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相关概念视频

Thermodynamics: Activity Coefficient01:24

Thermodynamics: Activity Coefficient

Activity is the measure of the effective concentration of the species in solution. It can be expressed as the product of the molar concentration of the species and its activity coefficient. The activity coefficient is a dimensionless quantity and depends on the total ionic strength of the solution.
The activity coefficient is a measure of the deviation from ideal behavior. When the ionic strength of the solution is minimal, the activity coefficient of an ionic species is close to unity, making...
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Factors Affecting Activity Coefficient01:17

Factors Affecting Activity Coefficient

The extended Debye-Hückel equation indicates that the activity coefficient of an ion in an aqueous solution at 25°C depends on three partially interdependent properties: the ionic strength of the solution, the charge of the ion, and the ion size. 
The activity coefficient value for an ion is close to one when the solution has almost zero ionic strength, i.e., when the solution shows close to ideal behavior. As the ionic strength of the solution increases from 0 to 0.1 mol/L, a...
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Solubility Equilibria03:07

Solubility Equilibria

Solubility equilibria are established when the dissolution and precipitation of a solute species occur at equal rates. These equilibria underlie many natural and technological processes, ranging from tooth decay to water purification. An understanding of the factors affecting compound solubility is, therefore, essential to the effective management of these processes. This section applies previously introduced equilibrium concepts and tools to systems involving dissolution and precipitation.
The...
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