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相关概念视频

Diffusion01:12

Diffusion

Diffusion is the passive movement of substances down their concentration gradients—requiring no expenditure of cellular energy. Substances, such as molecules or ions, diffuse from an area of high concentration to an area of low concentration in the cytosol or across membranes. Eventually, the concentration will even out, with the substance moving randomly but causing no net change in concentration. Such a state is called dynamic equilibrium, which is essential for maintaining overall...
Behavior of Gas Molecules: Molecular Diffusion, Mean Free Path, and Effusion03:48

Behavior of Gas Molecules: Molecular Diffusion, Mean Free Path, and Effusion

Although gaseous molecules travel at tremendous speeds (hundreds of meters per second), they collide with other gaseous molecules and travel in many different directions before reaching the desired target. At room temperature, a gaseous molecule will experience billions of collisions per second. The mean free path is the average distance a molecule travels between collisions. The mean free path increases with decreasing pressure; in general, the mean free path for a gaseous molecule will be...
Molecular Comparison of Gases, Liquids, and Solids02:26

Molecular Comparison of Gases, Liquids, and Solids

Particles in a solid are tightly packed together (fixed shape) and often arranged in a regular pattern; in a liquid, they are close together with no regular arrangement (no fixed shape); in a gas, they are far apart with no regular arrangement (no fixed shape). Particles in a solid vibrate about fixed positions (cannot flow) and do not generally move in relation to one another; in a liquid, they move past each other (can flow) but remain in essentially constant contact; in a gas, they move...
Diffusion01:21

Diffusion

Diffusion is a type of passive transport. In passive transport, a substance tends to move from an area of high concentration to an area of low concentration until the concentration is equal across the space. For example, take the diffusion of substances through the air. When someone opens a perfume bottle in a room filled with people, the perfume is at its highest concentration in the bottle and is at its lowest at the edges of the room. The perfume vapor will diffuse, or spread away, from the...
Ostwald’s Dilution Law01:25

Ostwald’s Dilution Law

Consider a binary electrolyte AB with a concentration ‘c’ that reversibly dissociates into its constituent ions. The degree of this dissociation is represented by ⍺. This means that the equilibrium concentration of each ionic species can be expressed as ⍺c. As well as this, the fraction of the electrolyte that remains undissociated at equilibrium is given by (1−⍺). The corresponding equilibrium concentration for this undissociated portion is then calculated as (1−⍺)c. For such solutions,...
Theories of Dissolution: Diffusion Layer Model01:15

Theories of Dissolution: Diffusion Layer Model

Dissolution, the process by which drug particles dissolve in a solvent, is explained by the diffusion layer model, a theoretical framework that simulates the absorption of oral drugs and allows us to analyze experimental data.
This process starts with a thin layer, saturated with the drug, forming at the interface between the solid and liquid. The solute then diffuses from this layer into the main solution. The Noyes-Whitney equation suggests that the rate of dissolution relies on the diffusion...

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In Situ Neutron Powder Diffraction Using Custom-made Lithium-ion Batteries
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使用机器学习模拟器在氧化混合离子玻璃玻璃中进行扩散.

Shingo Urata1, Noriyoshi Kayaba2

  • 1Innovative Technology Laboratories, AGC Inc., Yokohama, Kanagawa 230-0045, Japan.

The Journal of chemical physics
|October 1, 2024
PubMed
概括

将酸玻璃添加,可以提高离子的移动性,这对于固态电池接口材料至关重要. 机器学习模拟显示,当含量更高时,离子扩散增加.

科学领域:

  • 材料科学 材料科学 材料科学
  • 固态化学 固态化学
  • 计算材料科学科学 计算材料科学

背景情况:

  • 酸玻璃是固态电池的有希望的接口材料,因为它们的可塑性.
  • 众所周知,的结合提高了酸盐玻璃中的电子导电性.

研究的目的:

  • 为了研究兴奋剂对动态在酸盐和酸盐玻璃的影响.
  • 为了验证机器学习原子间电位 (MLIP) 的准确性,用于建模这些玻璃系统.

主要方法:

  • 分子动力学 (MD) 模拟利用机器学习的原子间潜力 (MLIP).
  • 与实验数据对比MLIP准确性的验证,包括密度,中子衍射S(q) 和玻璃过渡温度 (Tg).
  • 对结构性质和离子扩散机制的分析.

主要成果:

  • 在MLIP-MD模拟中显示,酸盐 (LBCl) 和酸盐 (LBSCl) 玻璃中的离子扩散增加,含量更高.
  • 结构分析显示,主要与离子相互作用,增强它们的移动性.
  • 虽然密度预测需要NVT-then-NPT组合放松,但模型显示了合理的准确性.

结论:

  • MLIP适用于模拟含的酸盐玻璃,并研究对离子导电性的影响.

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  • 增加的含量适度提高离子的移动性,有利于电池应用.
  • 需要对MLIP进行进一步的改进,以准确地捕捉这些玻璃的中距离结构 (S(q)).