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Updated: Sep 19, 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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从Grotthuss转移到导电性:机器学习水性KOH的分子动力学

V Jelle Lagerweij1, Sana Bougueroua2, Parsa Habibi1

  • 1Engineering Thermodynamics, Process and Energy Department, Faculty of Mechanical Engineering, Delft University of Technology, Leeghwaterstraat 39, Delft 2628CB, The Netherlands.

The journal of physical chemistry. B
|June 9, 2025
PubMed
概括

机器学习分子动力学通过模拟氧化离子 (OH-) Grotthuss转移,准确地预测KOH(aq) 导电性. 这种方法克服了经典模拟的局限性,为电解提供了对离子移动性和传输特性的定量见解.

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Water and other polar molecules are attracted to ions. The electrostatic attraction between an ion and a molecule with a dipole is called an ion-dipole attraction. These attractions play an important role in the dissolution of ionic compounds in water.
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