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相关概念视频

Atomic Absorption Spectroscopy: Atomization Methods01:25

Atomic Absorption Spectroscopy: Atomization Methods

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Atomic Absorption Spectroscopy (AAS) atomizes samples through flame atomization or electrothermal atomization. Flame atomization typically involves a nebulizer and spray chamber assembly to combine the sample with a fuel–oxidant mixture, creating a fine aerosol mist that enters a burner. Typically, the fuel and oxidant are combined in an approximately stoichiometric ratio. However, for atoms that are easily oxidized, a fuel-rich mixture may be more advantageous. Only about 5% of the...
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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 Structure01:17

Atomic Structure

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The Greek philosopher Democritus proposed that everything on Earth is made up of tiny particles called atomos, Greek for "indivisible," from which the modern term "atom" is derived. In the 19th century, John Dalton proposed the atomic theory that is still largely correct today. He put forth five postulates to explain how atoms made up the world around us. (1) All matter is composed of infinitely small particles or atoms. (2) All atoms of a given element are identical to one...
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Atomic Structure01:33

Atomic Structure

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Overview
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Atomic Absorption Spectroscopy: Overview01:27

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Atomic absorption spectroscopy (AAS) is a technique used to analyze elements by measuring electromagnetic radiation (EMR) absorbed by atoms, which causes them to transition to a higher-energy orbit. The most crucial step in AAS is atomization, where the analyte is converted into gas-phase atoms, typically through a flame or furnace. Some of these atoms become thermally excited in the flame, while most remain in the ground state.
When irradiated by EMR of a particular wavelength, these...
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Molecular Comparison of Gases, Liquids, and Solids02:26

Molecular Comparison of Gases, Liquids, and Solids

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Particles in a solid are tightly packed together (fixed shape) and often arranged in a regular pattern; in a liquid, they are close together with no regular arrangement (no fixed shape); in a gas, they are far apart with no regular arrangement (no fixed shape). Particles in a solid vibrate about fixed positions (cannot flow) and do not generally move in relation to one another; in a liquid, they move past each other (can flow) but remain in essentially constant contact; in a gas, they move...
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Updated: Jan 10, 2026

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大规模的原子多样性:用于原子化机器学习的紧的通用数据集.

Arslan Mazitov1, Sofiia Chorna2, Guillaume Fraux2

  • 1Laboratory of Computational Science and Modeling, Institut des Matériaux, École Polytechnique Fédérale de Lausanne, Lausanne, 1015, Switzerland. arslan.mazitov@epfl.ch.

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此摘要是机器生成的。

一个具有巨大的原子多样性 (MAD) 的新数据集使得精确的机器学习能够进行原子规模的模拟. 这一数据集训练了普遍的原子间潜力,比更大的现有材料数据库更有效.

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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
  • 机器学习用于科学

背景情况:

  • 原子尺度模拟的机器学习模型依赖于来自电子结构计算的大型材料属性数据库.
  • 现有的数据库通常集中在平衡结构上,将模型的概括性限制在任意的原子配置上.

研究的目的:

  • 引入一套新型数据集,旨在训练机器学习模型,在各种原子结构中进行准确的预测.
  • 开发一个数据集,实现大规模的原子多样性 (MAD) 以加强模型训练.

主要方法:

  • 通过修改稳定的结构来构建数据集,以实现"大规模原子多样性" (MAD).
  • 采用高度一致的电子结构计算设置用于属性计算.
  • 开发了用于材料分析的低维结构潜伏空间描述器.

主要成果:

  • 拥有不到10万条条目的MAD数据集,使通用原子间潜力的训练能够与更大数据集的竞争.
  • 证明了MAD数据集在训练用于原子模拟的通用机器学习模型中的有效性.

结论:

  • MAD数据集设计理念优先考虑结构多样性,以提高机器学习模型的性能.
  • 开发的潜在空间描述器作为材料绘图的宝贵工具.