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相关概念视频

Recrystallization: Solid–Solution Equilibria01:10

Recrystallization: Solid–Solution Equilibria

1.2K
Recrystallization is a purification technique used to separate impurities from solid compounds. In this technique, no chemical reactions occur. Instead, it exploits physical properties only, specifically, the solubility differences between the desired compound and impurities, either at a single temperature or at different temperatures, and under other selected conditions. The solid-solution equilibrium (solubility equilibrium) of each component in the solution represents a binary phase...
1.2K
Phase Transitions: Melting and Freezing02:39

Phase Transitions: Melting and Freezing

13.2K
Heating a crystalline solid increases the average energy of its atoms, molecules, or ions, and the solid gets hotter. At some point, the added energy becomes large enough to partially overcome the forces holding the molecules or ions of the solid in their fixed positions, and the solid begins the process of transitioning to the liquid state or melting. At this point, the temperature of the solid stops rising, despite the continual input of heat, and it remains constant until all of the solid is...
13.2K
Polymer Classification: Crystallinity01:21

Polymer Classification: Crystallinity

3.1K
Unlike ionic or small covalent molecules, polymers do not form crystalline solids due to the diffusion limitations of their long-chain structures. However, polymers contain microscopic crystalline domains separated by amorphous domains.
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
3.1K
Phase Transitions: Sublimation and Deposition02:33

Phase Transitions: Sublimation and Deposition

18.1K
Some solids can transition directly into the gaseous state, bypassing the liquid state, via a process known as sublimation. At room temperature and standard pressure, a piece of dry ice (solid CO2) sublimes, appearing to gradually disappear without ever forming any liquid. Snow and ice sublimate at temperatures below the melting point of water, a slow process that may be accelerated by winds and the reduced atmospheric pressures at high altitudes. When solid iodine is warmed, the solid sublimes...
18.1K
Phase Transitions02:31

Phase Transitions

20.3K
Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to...
20.3K
Molecular and Ionic Solids02:54

Molecular and Ionic Solids

17.7K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
17.7K

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相关实验视频

Updated: Sep 17, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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低数据机器学习模型用于预测塑料晶体中固体-固体相变的热力学特性.

Tzu-Hsuan Chao1, Alexander Foncerrada2, Patrick J Shamberger2

  • 1Department of Chemistry, Texas A&M University, College Station, TX 77843, USA. daniel_tabor@tamu.edu.

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|July 3, 2025
PubMed
概括

研究人员开发了一种机器学习模型,以预测塑料晶体的转变,这对于巨大的新热效应材料至关重要. 这种进步有助于通过识别关键分子描述符来发现新材料.

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Last Updated: Sep 17, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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科学领域:

  • 材料科学 材料科学 材料科学
  • 热力学是一种热力学.
  • 计算化学计算化学

背景情况:

  • 塑料晶体对于巨大的巴洛卡洛里效应材料至关重要,但几乎没有记录,阻碍了预测模型的开发.
  • 了解塑料晶体中的旋转顺序和混乱过渡是它们应用的关键.
  • 由于缺乏关于塑料晶体结构的全面数据,因此对创建新的热力学模型构成了挑战.

研究的目的:

  • 开发一种机器学习模型,用于预测塑料晶体的转换.
  • 确定控制塑料晶体转化过程的关键分子特征.
  • 建立一个策略来预测新分子结构的热力学特性.

主要方法:

  • 编制了四面体塑料晶体分子 (新坦类型) 的数据库.
  • 利用了诸如化学功能组,分子对称性,DFT计算的振动和能量分解分析等特征.
  • 采用相关性矩阵和确定独立性选和分散式运算符 (SISSO) 回归来进行特征选择.
  • 使用49个塑料和37个非塑料晶体的数据集训练机器学习模型.

主要成果:

  • 在四面体晶体的数据集上成功证明了机器学习策略的有效性.
  • 开发了能够预测过渡和的回归模型.
  • 确定了表现最佳的描述符,阐明了塑料晶体转化的机制.
  • SISSO回归探索了组合特征空间,以建立结构-属性关系.

结论:

  • 开发的机器学习方法有效地预测了塑料晶体转换的和.
  • 通过SISSO回归来选择特征对于识别预测描述符至关重要.
  • 这一策略有助于理解和发现新的巨大巴洛卡洛里效应材料.
  • 这些发现为推动塑料晶体相变的潜在机制提供了洞察力.