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相关概念视频

Phase Transitions02:31

Phase Transitions

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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...
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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...
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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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Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

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Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
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Stability of Equilibrium Configuration: Problem Solving01:13

Stability of Equilibrium Configuration: Problem Solving

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The stability of equilibrium configurations is an important concept in physics, engineering, and other related fields. In simple terms, it refers to the tendency of an object or system to return to its equilibrium position after being disturbed. The stability of an equilibrium configuration can be analyzed by considering the potential energy function of the system and examining its behavior near the equilibrium point.
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Cooperative Allosteric Transitions01:58

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结构上受约束的进化算法用于发现和设计元稳定阶段.

Busheng Wang1, Katerina P Hilleke1, Samad Hajinazar1

  • 1Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, United States.

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|October 19, 2023
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概括

这项研究引入了一种新的计算方法,通过考虑超出能量范围的结构特征来预测超稳定的材料. 这种方法有助于发现具有独特性质的新材料,用于各种应用.

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科学领域:

  • 材料科学 材料科学 材料科学
  • 计算化学计算化学
  • 晶体学 晶体学是指结晶学.

背景情况:

  • 超稳定材料表现出有价值的特性,但仅使用传统基于能源的方法就很难预测.
  • 现有的晶体结构预测算法往往忽略了代表局部热力学平衡的潜在可合成的元稳定相.
  • 纯能量过的局限性阻碍了各种材料结构的发现.

研究的目的:

  • 开发和实施一种新的计算方法来预测元稳定晶体结构.
  • 整合结构特征,如局部秩序和对称性,进化晶体结构的搜索.
  • 识别具有创新应用潜力的新型超稳定材料.

主要方法:

  • 开发了一种新方法,将局部晶体顺序 (协调号,化学环境) 和对称性 (布拉瓦斯格子,空间组) 结合起来,用于过候选结构.
  • 整合了这种基于特征的过与XtalOpt进化算法进行晶体结构预测.
  • 在已知的转移稳定系统上对该方法进行了基准测试:XeN8,brookite TiO2和高压BaH4相.

主要成果:

  • 成功预测已知的转移稳定阶段,证明了该方法的有效性.
  • 确定了一种新型的转移稳定的胺盐,P1̅ WC3N6,其能量比之前提出的结构低.
  • 新相P1̅ WC3N6的能量低于最近计算研究中的两个相.

结论:

  • 拟议的方法通过考虑结构特征,提高了对超稳定材料的预测.
  • 这种方法可以帮助识别已经合成的化合物的结构.
  • 它为发现具有理想材料性质的新合成目标提供了一条途径.