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Updated: Jun 4, 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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离子液体的短期集体动力学:一个计算机模拟研究,使用非极化和极化模型,以及ab initio分子动力学

Vitor Hugo Paschoal1, Mauro C C Ribeiro1

  • 1Laboratório de Espectroscopia Molecular, Departamento de Química Fundamental, Instituto de Química, Universidade de São Paulo, 05513-970 São Paulo, SP, Brazil.

The Journal of chemical physics
|December 23, 2024
PubMed
概括

通过对离子液体的分子动力学 (MD) 模拟进行比较,这项研究发现,虽然可极化模型可以提高传输系数,但与非可极化模型和实验数据相比,它们不准确地代表了短期动力学.

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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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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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Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
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