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相关概念视频

Predicting Molecular Geometry02:27

Predicting Molecular Geometry

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VSEPR Theory for Determination of Electron Pair Geometries
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Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

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Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
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Atomic Force Microscopy01:08

Atomic Force Microscopy

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Atomic force microscopy (AFM) is a type of scanning probe microscopy that can analyze topographic details of various specimens like ceramics, glass, polymers, and biological samples. AFM offers over 1000 times more resolution than the optical imaging system. Images generated from AFM are three-dimensional surface profiles, offering an advantage over the flat, two-dimensional images from other imaging techniques.
The AFM Probe
The probe is regarded as the heart of any AFM setup and comprises the...
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Atomic Orbitals02:44

Atomic Orbitals

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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
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Atomic Radii and Effective Nuclear Charge03:08

Atomic Radii and Effective Nuclear Charge

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The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
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Atomic Nuclei: Larmor Precession Frequency01:11

Atomic Nuclei: Larmor Precession Frequency

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The earth's gravitational field produces a 'twisting force' perpendicular to the angular momentum of a spinning mass (such as a spinning top) that causes the mass to 'wobble' around the gravitational field axis in a phenomenon called precession. Similarly, the magnetic moment (μ) of a spinning nucleus precesses due to an external magnetic field directed along the z-axis. The precession of the magnetic moment vector about the magnetic field is called Larmor precession,...
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相关实验视频

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Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
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Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

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使用描述器进行粗粒度和预测原子材料模拟.

Thomas D Swinburne1

  • 1Aix-Marseille Université, CNRS, CINaM UMR 7325, Campus de Luminy, 13288 Marseille, France.

Physical review letters
|December 22, 2023
PubMed
概括

描述函数为分析材料模拟中的原子结构提供了一种新方法. 这种方法可以准确地预测和预测财产,提高大规模模拟的效率.

科学领域:

  • 计算材料科学科学 计算材料科学
  • 材料 信息学 信息学
  • 原子学模拟 原子学模拟

背景情况:

  • 大规模的原子模拟是资源密集型的数据生成,存储和分析.
  • 预测材料的特性和行为,如产量,需要强大的分析工具.

研究的目的:

  • 介绍描述函数作为原子结构的一般,度量潜伏空间.
  • 为了在大型材料模拟中有效分析和预测性质.
  • 开发一种方法来评估对轨迹预测的预测信心.

主要方法:

  • 对原子结构的描述函数的开发和应用.
  • 使用矢量自回归模型进行轨迹生成,重新采样和预测.
  • 在预测信心评估中使用Mahalanobis异常距离.

主要成果:

  • 描述函数可以回归各种材料特性,包括脱位密度和应力状态.
  • 矢量自回归模型准确地预测材料轨迹,并允许平滑物质分布.
  • 来自Mahalanobis距离的预测信心有效评估粗粒度模型.

结论:

  • 描述函数为分析大规模模拟中的原子结构提供了一个强大的框架.

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  • 拟议的预测方法提供了可靠的预测,具有可量化的信心.
  • 材料产量与描述元组的内在维度减少有关.