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相关概念视频

Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

5.4K
Crystallization is a phase transformation process in which crystals are precipitated from a supersaturated solution or formed from other sources. During crystallization, atoms or molecules arrange themselves into a well-defined, rigid crystal lattice to minimize energy.
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent...
5.4K
Structures of Solids02:22

Structures of Solids

19.6K
Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
19.6K
Polymer Classification: Crystallinity01:21

Polymer Classification: Crystallinity

4.1K
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...
4.1K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

31.2K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
31.2K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

49.0K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
49.0K
X-ray Crystallography02:18

X-ray Crystallography

26.5K
The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
26.5K

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相关实验视频

Updated: Feb 27, 2026

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

Published on: June 7, 2018

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对于晶体材料的生成模型

Houssam Metni1,2, Laura Ruple2, Lauren N Walters3,4

  • 1Institute of Nanotechnology, Karlsruhe Institute of Technology, Karlsruhe, Germany.

Advanced materials (Deerfield Beach, Fla.)
|February 26, 2026
PubMed
概括
此摘要是机器生成的。

机器学习 (ML) 通过生成新的晶体结构来加速材料发现. 本综述调查了用于预测和设计材料的生成模型,帮助研究人员逆向设计.

关键词:
晶体材料是一种晶体材料.生成型模型是一种生成型模型.相反的材料设计设计.机器学习是机器学习.

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Growing Protein Crystals with Distinct Dimensions Using Automated Crystallization Coupled with In Situ Dynamic Light Scattering
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Growing Protein Crystals with Distinct Dimensions Using Automated Crystallization Coupled with In Situ Dynamic Light Scattering

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On-Chip Crystallization and Large-Scale Serial Diffraction at Room Temperature
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相关实验视频

Last Updated: Feb 27, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
08:55

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Growing Protein Crystals with Distinct Dimensions Using Automated Crystallization Coupled with In Situ Dynamic Light Scattering
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Growing Protein Crystals with Distinct Dimensions Using Automated Crystallization Coupled with In Situ Dynamic Light Scattering

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On-Chip Crystallization and Large-Scale Serial Diffraction at Room Temperature
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科学领域:

  • 凝聚物质物理学和材料科学.
  • 计算材料科学.计算材料科学.
  • 机器学习在科学发现中的应用.

背景情况:

  • 了解材料结构与性能关系对于科学进步至关重要.
  • 机器学习 (ML) 对于加速材料发现和设计越来越重要.
  • 最近的重点已经从选转移到用于预测晶体结构的生成模型.

研究的目的:

  • 审查用于晶体结构预测和de novo生成的生成模型的当前格局.
  • 分析晶体表示,生成模型类型及其局限性.
  • 为了指导实验科学家和ML专家在反向材料设计.

主要方法:

  • 对各种晶体结构表示的检查.
  • 概述和评估不同的晶体设计端到端生成模型.
  • 对当前生成方法的优点和局限性的分析.

主要成果:

  • 生成模型为新的晶体结构设计提供了强大的功能.
  • 关键考虑因素包括晶体表示,模型架构和实验验证.
  • 新兴领域包括建模缺陷,混乱和合成约束.

结论:

  • 生成型建模正在改变反向材料设计和发现.
  • 该审查提供了对模型选择,评估和未来研究方向的见解.
  • 桥梁ML专家和实验科学家是实际应用的关键.