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相关概念视频

Atomic Emission Spectroscopy: Lab01:29

Atomic Emission Spectroscopy: Lab

546
AES is a powerful analytical technique, especially effective when used with plasma sources, producing abundant spectra in characteristic emission lines. The Inductively Coupled Plasma (ICP), in particular, yields superior quantitative analytical data due to its high stability, low noise, low background, and minimal interferences under optimal experimental conditions. However, newer air-operated microwave sources are emerging as promising alternatives that could be more cost-effective than...
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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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Inductively Coupled Plasma Atomic Emission Spectroscopy: Instrumentation01:26

Inductively Coupled Plasma Atomic Emission Spectroscopy: Instrumentation

626
Inductively coupled plasma (ICP) is the common plasma source used in atomic emission spectroscopy (AES), a technique that detects and analyzes various elements in a sample. This method is often called inductively coupled plasma atomic emission spectroscopy (ICP-AES).
There are three main types of inductively coupled plasma atomic emission spectroscopy  (ICP-AES) instruments: sequential, simultaneous multichannel, and Fourier transform instruments, with the latter being less commonly used....
626
Atomic Emission Spectroscopy: Overview01:20

Atomic Emission Spectroscopy: Overview

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Atomic emission spectroscopy (AES) is an analytical technique used to determine the elemental composition of a sample by analyzing the light emitted from excited atoms. In AES, atoms in a sample are excited to higher energy levels by thermal energy from high-temperature sources, such as plasma, arcs, or sparks. When these excited atoms return to lower energy states, they emit light at specific wavelengths characteristic of each element. The resulting atomic emission spectrum, which consists of...
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Atomic Absorption Spectroscopy: Interference01:25

Atomic Absorption Spectroscopy: Interference

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Interference leads to systematic error in atomic absorption (AA) measurements by enhancing or diminishing the analytical signal or the background. These interferences can be grouped into three main categories: spectral interference, chemical interference, and physical interference.
Spectral interference occurs when signals from other elements or molecules overlap with the analyte signal, falsely elevating or masking the analyte's absorbance. This interference can be corrected using Zeeman,...
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Atomic Absorption Spectroscopy: Overview01:27

Atomic Absorption Spectroscopy: Overview

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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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Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
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阿巴库斯:一个电子结构分析包,用于人工智能时代.

Weiqing Zhou1,2, Daye Zheng1, Qianrui Liu3

  • 1AI for Science Institute, Beijing 100080, People's Republic of China.

The Journal of chemical physics
|November 20, 2025
PubMed
概括

ABACUS是一个开源软件,用于电子结构计算和分子动力学. 它支持各种方法,并与机器学习潜力的AI工具进行接口.

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科学领域:

  • 计算物理 计算物理
  • 材料科学 材料科学 材料科学
  • 量子化学 是一个量子化学.

背景情况:

  • 第一原则计算对于理解材料特性至关重要.
  • 现有的软件往往缺乏灵活性或与现代计算技术的整合.
  • 对准确和高效的模拟需求正在增长.

研究的目的:

  • 推出ABACUS,这是一个开源软件,用于先进的电子结构计算.
  • 为整合各种计算方法提供一个多功能平台.
  • 通过高性能计算促进机器学习潜力的产生.

主要方法:

  • 密度功能理论 (DFT) 和分子动力学模拟.
  • 与平面波和数值原子轨道基础集的兼容性.
  • 整合各种DFT风味 (科恩-沙姆,随机,无轨道,实时TDDFT).

主要成果:

  • 阿巴克斯可以实现高效的第一原则计算.
  • 它为产生用于机器学习潜力的大型数据集提供了一个平台.
  • 该软件与多个人工智能辅助软件包 (DeePKS-kit,DeePMD,DP-GEN等) 进行接口. ) 的情况.

结论:

  • ABACUS是一个强大的,开源的工具,用于计算材料科学.
  • 它的灵活性和人工智能集成加速了材料发现和模拟.
  • 它支持用于大规模应用的高性能计算.