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Density00:56

Density

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Density is an important characteristic of substances, crucial in determining whether an object sinks or floats in a fluid. Its SI unit is kg/m3, and its cgs unit is g/cm3. The density of an object helps in identifying its composition, and also reveals information about the phase of the matter and its substructure. The densities of liquids and solids are roughly comparable, consistent with the fact that their atoms are in close contact. However, gases have much lower densities than liquids and...
14.6K
Theory of Metallic Conduction01:17

Theory of Metallic Conduction

1.3K
The conduction of free electrons inside a conductor is best described by quantum mechanics. However, a classical model makes predictions close to the results of quantum mechanics. It is called the theory of metallic conduction.
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...
1.3K
Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

1.4K
Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
1.4K
Van der Waals Equation01:10

Van der Waals Equation

4.0K
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...
4.0K
Van der Waals Interactions01:24

Van der Waals Interactions

63.7K
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.
63.7K
Current Density01:21

Current Density

3.9K
The total amount of current flowing through one unit value of a cross-sectional area is referred to as current density. If the current flow is uniform, the amount of current flowing through a conductor is the same at all points along the conductor, even if the conductor area varies. The current density consists of the local magnitude and direction of the charge flow, which varies from point to point. Current density is measured in amperes per meter square, and direction is defined as the net...
3.9K

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相关实验视频

Updated: Jun 16, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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小基数集密度函数理论方法用于经济高效的大规模冷凝物质模拟.

Elisabeth Keller1,2, Jack Morgenstein3, Karsten Reuter1

  • 1Fritz Haber Institute of the Max Planck Society, Berlin, Germany.

The Journal of chemical physics
|August 15, 2024
PubMed
概括

本研究介绍了一种有效的计算方法,用于预测固体材料结构. 一种经过纠正的密度函数理论方法可以提高周期表中键长度的准确性.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Last Updated: Jun 16, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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科学领域:

  • 计算材料科学科学 计算材料科学
  • 固态物理 固态物理
  • 量子化学 是一个量子化学.

背景情况:

  • 预测固体材料结构对于材料发现至关重要.
  • 第一原则方法提供高精度,但往往需要大量的计算资源.
  • 密度函数理论 (DFT) 中的小基础集降低了成本,但在债券长度上引入了系统错误.

研究的目的:

  • 开发一种高效可靠的第一原则方法来预测固体材料结构.
  • 为了解决由于使用紧的基数组而导致的结合长度系统错误.
  • 为了证明纠正的方法在周期表中的准确性和可转移性.

主要方法:

  • 利用密度函数理论 (DFT) 基线与一个紧的,接近最小的min+s基础集.
  • 开发了对化学键长度进行线性对向校正,对元素Z=1-86 (不包括兰坦化物) 进行参数化.
  • 雇佣了佩尔杜 - 伯克 - 恩泽霍夫 (PBE) 交换相关函数.
  • 使用几何优化和分子动力学模拟验证了更正的方法.

主要成果:

  • 经过校正的DFT方法证明了对周期表中材料的平衡体积的可靠预测.
  • 该方法在各种协调环境和多元素晶体结构中显示出良好的可转移性.
  • 评估了相对能量,力和应力,证实了该方法的稳定性.

结论:

  • 提出的高效的第一原则方法,带有线性对向校正,可靠地预测固体材料结构.
  • 这种方法为材料预测提供了计算效率和准确性之间的平衡.
  • 该修正适用于高达Z=86的元素,但不包括兰坦化物.