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相关概念视频

Van der Waals Interactions01:24

Van der Waals Interactions

64.0K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
64.0K
Van der Waals Equation01:10

Van der Waals Equation

4.2K
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.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
4.2K
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

34.6K
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. 
34.6K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

32.2K
Overview of Molecular Orbital Theory
32.2K
Intermolecular Forces03:13

Intermolecular Forces

58.6K
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...
58.6K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

42.4K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
42.4K

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相关实验视频

Updated: Jul 12, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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基于量子德鲁德振荡器的通用双向原子间范德瓦尔斯潜力

Almaz Khabibrakhmanov1, Dmitry V Fedorov1, Alexandre Tkatchenko1

  • 1Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg.

Journal of chemical theory and computation
|October 24, 2023
PubMed
概括
此摘要是机器生成的。

这项研究引入了一种新的量子力学范德瓦尔斯 (vdW) 潜力,即vdW-QDO,仅使用两个原子性质. 这种通用潜能准确地预测了各种分子系统中的vdW相互作用,改进了计算化学方法.

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Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
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Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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科学领域:

  • 计算化学计算化学
  • 量子力学就是量子力学.
  • 材料科学 材料科学 材料科学

背景情况:

  • 范德瓦尔斯 (vdW) 力量对分子系统至关重要,但往往在实证力场 (如列纳德-斯潜力) 中表现得很差.
  • 现有的方法缺乏准确的VDW相互作用的预测能力,阻碍了分子行为的计算研究.

研究的目的:

  • 开发一个普遍的,量子力学衍生的范德瓦尔斯 (vdW) 潜力.
  • 通过提供更可靠的vdW力描述,提高分子系统计算方法的准确性.

主要方法:

  • 开发了基于量子德鲁德振荡器 (QDO) 模型的量子力学vdW潜力的通用参数化.
  • 利用了两个自由原子的特性:静态双极极化能力 (α1) 和双极-双极C6分散系数.
  • 运用了平衡距离和结合能量的缩放定律,以及相应状态的微观定律.

主要成果:

  • vdW-QDO潜能准确地预测了vdW结合能量曲线,与贵重气体二极管的初始计算进行验证.
  • 潜能在零和无限距离处表现出正确的非对称行为.
  • 一个模糊的vdW-QDO模型准确地描述了II组元素二次体中的相互作用,并预测了分子系统的分散能量.

结论:

  • vdW-QDO潜力在构建通用vdW潜力方面取得了重大进展.
  • 这个模型为分子系统提供了准确的分散能量,有利于计算研究.
  • 这种方法增强了 (生物) 分子系统的计算方法的预测能力.