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Updated: Jul 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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测试r2SCAN密度函数用于固体的热力学稳定性,并没有范德瓦尔斯校正

Manish Kothakonda1, Aaron D Kaplan2, Eric B Isaacs3

  • 1Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana70118, United States.

ACS materials Au
|December 13, 2023
PubMed
概括

r2SCAN元一般化梯度近似 (meta-GGA) 为材料发现提供了准确和稳定的热力学属性预测. 它提高了在金属间系统中形成的度的SCAN精度,使其成为研究人员可靠的工具.

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Van der Waals Equation

The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
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Van der Waals Interactions

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Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws. 
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Thermodynamic Potentials

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Molecular and Ionic Solids

Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
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