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相关概念视频

Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

1.6K
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...
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Recrystallization: Solid–Solution Equilibria01:10

Recrystallization: Solid–Solution Equilibria

1.0K
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...
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X-ray Crystallography02:18

X-ray Crystallography

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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...
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DNA as a Genetic Template02:05

DNA as a Genetic Template

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Two structural features of the DNA molecule provide a basis for the mechanisms of heredity: the four nucleotide bases and its double-stranded nature. The Watson-Crick model of double-helical DNA structure, proposed in 1952, drew heavily upon the X-ray crystallography work of researchers Rosalind Franklin and Maurice Wilkins. Watson, Crick, and Wilkins jointly received the Nobel Prize in Physiology or Medicine for their work in 1962. Franklin was, controversially, excluded from the prize for...
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Polymer Classification: Crystallinity01:21

Polymer Classification: Crystallinity

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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...
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Iterative Optimization of DNA Duplexes for Crystallization of SeqA-DNA Complexes
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科布-安德森模型晶体结构:遗传算法与自发结晶相比

Yu D Fomin1, N M Chtchelkatchev1

  • 1Vereshchagin Institute of High Pressure Physics, Russian Academy of Sciences, Kaluzhskoe shosse, 14, Troitsk, Moscow 108840, Russia.

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概括
此摘要是机器生成的。

基因算法计算显示了Kob-Andersen混合物的稳定晶体结构. 研究人员确定了特定的组成 (ABn,n=2-4) 和转移稳定相,验证了在有限温度下的稳定性.

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科学领域:

  • 凝聚物质物理学 凝聚物质物理学
  • 计算材料科学科学 计算材料科学

背景情况:

  • 科布-安德森混合物是一种模型系统,用于研究二进制混合物的相位行为.
  • 了解由这种混合物形成的晶体结构对于预测它们的宏观性质至关重要.

研究的目的:

  • 通过计算来确定Kob-Andersen混合物在各种摩尔分数中的稳定和转移稳定的晶体结构.
  • 评估这些已识别的结构在有限温度下的稳定性.

主要方法:

  • 用基因算法计算来探索潜在能量表面,并识别低能量晶体结构.
  • 用分子动力学模拟来研究从液态自发结晶.
  • 在有限的温度下进行稳定性分析以验证预测的结构.

主要成果:

  • 确定了符合组合ABn的稳定晶体结构,其中n=2,3和4.
  • 还发现了具有AB0.4和AB0.58组成的转移稳定结构.
  • 确定结构在有限温度下的稳定性得到证实.

结论:

  • 科布-安德森混合物表现出丰富的相位图,具有多个稳定和转移稳定的晶体相.
  • 遗传算法和分子动力学等计算方法是预测复杂混合物中的晶体结构的有效工具.