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Updated: May 28, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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通过基于相似性的归算,使用量子化学描述器预测活性系数

Nicolas Hayer1, Thomas Specht1, Justus Arweiler1

  • 1Laboratory of Engineering Thermodynamics, RPTU Kaiserslautern, Erwin-Schrödinger-Str. 44, 67663 Kaiserslautern, Germany. fabian.jirasek@rptu.de.

Physical chemistry chemical physics : PCCP
|February 10, 2025
PubMed
概括

我们开发了一种新的基于相似性的方法 (SBM) 来预测二进制混合物的热力学特性. 这种方法即使在有限的数据上也能准确地估计属性,比现有方法更高性能.

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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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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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VSEPR Theory for Determination of Electron Pair Geometries
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Thermodynamics: Chemical Potential and Activity

The effective concentration of a species in a solution can be expressed precisely in terms of its activity. Activity considers the effect of electrolytes present in the vicinity of the species of interest and depends on the ionic strength of the solution. The activity of a species is expressed as the product of molar concentration and the activity coefficient of the species.
The thermodynamic equilibrium constant is more accurately defined in terms of activity rather than concentration.
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Acid–Base Equilibria: Activity-Based Definition of pH01:10

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For an ideal solution, the pH is defined as the negative logarithm of the hydrogen ion concentration. For a non-ideal solution, an accurate measurement of the pH must consider the negative logarithm of the hydrogen ion activity rather than concentration. In such a solution, the pH can be more accurately defined as the negative logarithm of a product of the hydrogen ion concentration and its activity coefficient.
In solutions of very low ionic strength—for example, pure water—the...
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