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相关概念视频

Phase Transitions: Melting and Freezing02:39

Phase Transitions: Melting and Freezing

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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...
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Phase Transitions: Vaporization and Condensation02:39

Phase Transitions: Vaporization and Condensation

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The physical form of a substance changes on changing its temperature. For example, raising the temperature of a liquid causes the liquid to vaporize (convert into vapor). The process is called vaporization—a surface phenomenon. Vaporization occurs when the thermal motion of the molecules overcome the intermolecular forces, and the molecules (at the surface) escape into the gaseous state. When a liquid vaporizes in a closed container, gas molecules cannot escape. As these gas phase molecules...
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Precipitation Processes01:12

Precipitation Processes

6.3K
The experimental conditions in a gravimetric analysis should be optimized to maximize the particle size and purity of the obtained precipitate. Ideally, the concentration of the precipitating reagent should be low with effective stirring to maintain low relative supersaturation for the growth of large crystals. In homogeneous precipitation, the precipitant is slowly generated by a chemical reaction in the solution to avoid local reagent excesses. For example, urea decomposes gradually to...
6.3K
Phase Transitions: Sublimation and Deposition02:33

Phase Transitions: Sublimation and Deposition

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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...
20.5K
Precipitate Formation and Particle Size Control01:16

Precipitate Formation and Particle Size Control

6.9K
In precipitation gravimetry, the precipitating agent should react specifically or selectively with the analyte. While a specific reagent reacts with the analyte alone, a selective reagent can react with a limited number of chemical species.
The obtained precipitate should be either a pure substance of known composition or easily converted to one by a simple process, such as ignition or drying. In addition, the precipitate should be insoluble and easily filterable. In general, filterability...
6.9K
Recrystallization: Solid–Solution Equilibria01:10

Recrystallization: Solid–Solution Equilibria

4.2K
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...
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A Microfluidic Approach for the Study of Ice and Clathrate Hydrate Crystallization
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冰核形成中的非马科夫动力学

Pablo Montero de Hijes1, Sebastian Falkner2, Christoph Dellago3

  • 1Faculty of Physics, University of Vienna, A-1090 Vienna, Austria.

The Journal of chemical physics
|March 2, 2026
PubMed
概括

经典核化理论假设核大小动态是马科维. 这项研究揭示了同质冰核形成的非马科夫动态,表明核大小不是足够的反应坐标.

科学领域:

  • 物理化学 物理化学
  • 计算物理 计算物理
  • 材料科学 材料科学 材料科学

背景情况:

  • 最大的晶核的大小是结晶模拟中常见的反应坐标.
  • 经典的核化理论经常假设马科夫动力学对于这个坐标.

研究的目的:

  • 为了调查同质冰核中核大小动态是否是马科维亚.
  • 识别缓慢模式并开发改进的反应坐标.

主要方法:

  • 300个独立的冰核形成轨迹的分子动力学模拟.
  • 分析平均复发时间和结构描述符.
  • 神经网络培训,以学习提交器功能.
  • 符号回归用于开发一个近似的提交者.

主要成果:

  • 核大小动态表现出历史依赖,表明非马科夫行为.
  • 在早期和晚期复发之间观察到核结构的系统差异.
  • 识别集体变量和一个紧的近似的承诺者.

结论:

  • 仅核的大小就不足以作为同质冰核反应的反应坐标.

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  • 识别的集体变量和近似的承诺者为核化动态提供了改进的描述器.