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Updated: May 9, 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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使用柯克伍德-巴夫方法在分子动力学模拟中确定NaCl的水溶性

Abhishek Chattopadhyay1, Varun Mandalaparthy1, Nico F A van der Vegt1

  • 1Department of Chemistry, Technical University of Darmstadt, Darmstadt, Germany.

The Journal of chemical physics
|May 5, 2025
PubMed
概括

使用分子动力学 (MD) 模拟来预测电解质溶液中的盐溶性是一项挑战. 一种新的Kirkwood-Buff (KB) 方法与MD模拟相结合,为准确估计化 (NaCl) 溶解度提供了一种计算效率高的方法.

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