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相关概念视频

Raman Spectroscopy: Overview01:20

Raman Spectroscopy: Overview

305
The underlying principle of Raman spectroscopy is based on the interaction between light and matter, specifically molecules' inelastic scattering of photons. When a monochromatic beam of light, typically from a laser source, interacts with a sample, most scattered light has the same frequency as the incident light. This is known as Rayleigh scattering.
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and...
305
Raman Spectroscopy Instrumentation: Overview01:26

Raman Spectroscopy Instrumentation: Overview

296
A conventional Raman spectrophotometer includes a laser source, a sample holding system, a wavelength selector, and a detector.
The monochromatic laser source, typically using visible or near-infrared radiation, generates a highly focused beam of light. This light interacts with the molecules of the sample, scattering some of the light. Liquid and gaseous samples are usually tested in ordinary glass capillaries, while solids can be analyzed as powders packed in capillaries or as potassium...
296
Two-Dimensional (2D) NMR: Overview01:12

Two-Dimensional (2D) NMR: Overview

617
The 1D NMR spectrum of large and complex molecules like natural products has complicated splitting patterns and overlapping signals, which can be easily interpreted using 2-dimensional (2D) NMR. Unlike 1D NMR, 2D NMR has two frequency axes that provide the coupling information between the nucleus A and nucleus B in a molecule. The process from which 2D spectra are obtained has four steps.
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse....
617
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.0K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.0K

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相关实验视频

Updated: Jun 4, 2025

Ultrafast Time-resolved Near-IR Stimulated Raman Measurements of Functional &#960;-conjugate Systems
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在有缺陷的二维材料中使用深度学习进行大规模的拉曼光谱计算.

Olivier Malenfant-Thuot1, Dounia Shaaban Kabakibo1, Simon Blackburn2

  • 1Département de Physique et Institut Courtois, Université de Montréal, Montréal, Canada.

Journal of physics. Condensed matter : an Institute of Physics journal
|December 18, 2024
PubMed
概括

我们开发了一个机器学习工作流来预测有缺陷的二维材料的拉曼反应. 这种方法精确模拟大型系统,有助于未来的固态物理研究.

关键词:
拉曼光谱法 拉曼光谱法 拉曼光谱法深度学习是一种深度学习.缺陷 缺陷 缺陷 缺陷 缺陷石墨烯是一种石墨烯.六角性的化.超级细胞是超级细胞.

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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
  • 频谱学是一种光谱学.

背景情况:

  • 二维材料的拉曼反应对结构缺陷很敏感.
  • 对大规模缺陷结构的准确模拟在计算上具有挑战性.
  • 了解缺陷影响对于定制材料特性至关重要.

研究的目的:

  • 开发一个可扩展的机器学习 (ML) 工作流来预测二维材料的拉曼反应.
  • 调查缺陷对石墨烯和六角化等材料的拉曼光谱的影响.
  • 通过实验拉曼光谱学数据验证ML预测.

主要方法:

  • 实现机器学习的原子间潜力,以实现精确的原子相互作用.
  • 使用拉曼活跃的状态密度 (DOS) 方法.
  • 采用基于补丁的配置分割方法来实现大规模模拟 (数万个原子).

主要成果:

  • 机器学习工作流成功模拟了大型系统,而对角化被确定为主要的计算瓶.
  • 对同位素石墨烯和缺陷六角化的预测与实验拉曼反应数据有很好的一致性.
  • 该研究证明了使用ML用于对拉曼光谱的缺陷影响分析的可行性.

结论:

  • 开发的ML工作流提供了一种有效的方法来研究2D材料拉曼光谱上的缺陷影响.
  • 这种方法大大提高了这种研究可能进行的模拟规模.
  • 这种方法对未来的固态物理学和材料科学研究具有前景,特别是在理解与缺陷相关的现象方面.