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相关概念视频

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.
42.8K
Nuclear Overhauser Enhancement (NOE)01:06

Nuclear Overhauser Enhancement (NOE)

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Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling. This phenomenon, called the nuclear Overhauser enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring spin-active...
1.3K
Atomic Fluorescence Spectroscopy01:29

Atomic Fluorescence Spectroscopy

884
Atomic fluorescence spectroscopy (AFS) is an analytical technique that involves the electronic transitions of atoms in a flame, furnace, or plasma being excited by electromagnetic (EM) radiation. When these atoms absorb energy, they become excited and subsequently release energy as they return to their original state. This emitted light, or "fluorescence," is observed at a right angle to the incident beam. Both absorption and emission processes transpire at distinct wavelengths, which...
884
Atomic Absorption Spectroscopy: Overview01:27

Atomic Absorption Spectroscopy: Overview

3.3K
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...
3.3K
Atomic Absorption Spectroscopy: Radiation and Light Sources01:13

Atomic Absorption Spectroscopy: Radiation and Light Sources

1.1K
Atomic absorption spectroscopy (AAS) relies on the Beer-Lambert law, which requires that the radiation source emits a narrow range of wavelengths to match the absorption characteristics of the analyte atom. The primary criteria for choosing an appropriate radiation source in AAS is to provide a precise and intense emission at specific wavelengths that will allow accurate detection of the analyte.
Two common narrow-range 'line' sources used in AAS are hollow-cathode lamps (HCLs) and...
1.1K
Atomic Structure01:17

Atomic Structure

16.3K
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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Sample Preparation and Transfer Protocol for In-Vacuum Long-Wavelength Crystallography on Beamline I23 at Diamond Light Source
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luMOD:一个轻量级的通用中程原子定向描述器.

Yanhao Deng1,2, Tianle Jiang1, Zeyu Deng2

  • 1University of Michigan─Shanghai Jiao Tong University Joint Institute, Shanghai Jiao Tong University, 800 Dongchuan Rd., Minhang District, Shanghai 200240, P. R. China.

Journal of chemical theory and computation
|November 5, 2025
PubMed
概括
此摘要是机器生成的。

我们开发了luMOD,一个轻量级的通用中程原子定向描述器,只有24个功能. 这种紧的描述器有效地描述了复杂的原子环境,加速了用于材料发现的机器学习.

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Studying Soft-matter and Biological Systems over a Wide Length-scale from Nanometer and Micrometer Sizes at the Small-angle Neutron Diffractometer KWS-2
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科学领域:

  • 材料科学 材料科学 材料科学
  • 计算化学的计算化学
  • 机器学习 机器学习

背景情况:

  • 从原子模拟中提取结构信息对于材料科学中的机器学习至关重要.
  • 目前的描述符经常面临高维度和有限的灵活性,阻碍了有效的分析.

研究的目的:

  • 开发一种新的,紧的,多功能的原子描述器,用于增强材料探索.
  • 提高机器学习应用中的结构描述符的效率和可扩展性.

主要方法:

  • 开发了luMOD (轻量级通用中程原子定向描述器),一个24个特征的描述器.
  • 结合债券定向顺序参数和邻近物种分布.
  • 跨多种单种和多种系统进行测试,包括岩石和橄石.

主要成果:

  • luMOD有效地描述了在多个近邻层中的异质原子环境.
  • 在单个和多种系统中表现出强大的多功能性,包括复杂的接口.
  • 减少机器学习模型培训时间,特别是在多种系统中.

结论:

  • luMOD为原子模拟中的结构描述提供了一个有希望,高效和可扩展的解决方案.
  • 这一发展加速了基于数据的材料发现和设计.
  • luMOD的紧性质提高了机器学习在材料科学中的实用性.