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Updated: Sep 8, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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离子的无溶解能量:从精选的参考数据到预测模型

Thomas Nevolianis1, Jonathan W Zheng2, Simon Müller3

  • 1Institute of Technical Thermodynamics, RWTH Aachen University, Aachen 52062, Germany.

Journal of the American Chemical Society
|August 14, 2025
PubMed
概括

这项研究引入了新的数据库和图形神经网络模型,用于预测像pKa和solvation自由能量这样的离子特性. 这些准确,易于使用的工具提高了可溶性和脂性计算化学预测.

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An understanding of the solvating effect helps rationalize the relation between solvation and acidity of the compound. In addition, this also explains the relative stability of conjugate bases for compounds with different pKa values. This lesson details, in-depth, the principle of solvating effects. The strength of an acid and the stability of its corresponding conjugate base are determined using pKa values. This observed relationship is a consequence of solvation, which is the interaction...
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