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相关概念视频

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...
20.5K
Phase Diagrams02:39

Phase Diagrams

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A phase diagram combines plots of pressure versus temperature for the liquid-gas, solid-liquid, and solid-gas phase-transition equilibria of a substance. These diagrams indicate the physical states that exist under specific conditions of pressure and temperature and also provide the pressure dependence of the phase-transition temperatures (melting points, sublimation points, boiling points). Regions or areas labeled solid, liquid, and gas represent single phases, while lines or curves represent...
48.6K
States of Water01:23

States of Water

55.9K
Water exists in any one of the three classical states: solid (ice), liquid (water), and gas (steam or water vapor). The state of water depends on i) the intermolecular forces that draw molecules together and ii) the kinetic energy that leads to movements that pull them apart.
Water freezes when the intermolecular forces are greater than the kinetic energy. Unlike most other substances, water is less dense in its solid state than in its liquid state. This is because each water molecule can form...
55.9K
Distillation: Vapor–Liquid Equilibria01:01

Distillation: Vapor–Liquid Equilibria

4.3K
Distillation is a separation technique that takes advantage of the boiling point properties of disparate elements in a mixture. To perform distillation, we begin by heating a miscible mixture of two liquids with a significant difference in boiling points (at least 20°C). As the solution heats up and reaches the bubble point of the more volatile component, some molecules of the more volatile component transition into the gas phase and travel upward into the condenser, which is a glass tube...
4.3K
Molecular Comparison of Gases, Liquids, and Solids02:26

Molecular Comparison of Gases, Liquids, and Solids

53.2K
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...
53.2K
Phase Diagram01:19

Phase Diagram

6.9K
The phase of a given substance depends on the pressure and temperature. Thus, plots of pressure versus temperature showing the phase in each region provide considerable insights into the thermal properties of substances. Such plots are known as phase diagrams. For instance, in the phase diagram for water (Figure 1), the solid curve boundaries between the phases indicate phase transitions (i.e., temperatures and pressures at which the phases coexist).
6.9K

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相关实验视频

Updated: Jan 12, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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面向常规的冷凝相模拟与三角形学习合集群精度:适用于液态水的应用.

Niamh O'Neill1,2,3, Benjamin X Shi4, William J Baldwin3,5

  • 1Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.

Journal of chemical theory and computation
|November 7, 2025
PubMed
概括
此摘要是机器生成的。

现在精确模拟液态水使用机器学习潜力 (MLP) 与合集群理论 (CCSD) 模拟的局部相关性近似相结合. 这种实用方法实现了对水的实验性协议.

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科学领域:

  • 计算化学的计算化学
  • 材料科学 材料科学 材料科学
  • 量子力学就是量子力学.

背景情况:

  • 精确模拟液态水需要精确的电子结构方法和核运动采样.
  • 结合集群理论与单,双和扰动三次激发 [CCSD(T]提供了高精度,但对于凝聚相来说,计算成本昂贵.
  • 机器学习潜力 (MLP) 在实现液态水模拟的实验协议方面表现有前途.

研究的目的:

  • 在液态水模拟中开发一种实用和常规的方法来实现CCSDT级准确性.
  • 将机器学习潜力与局部相关性近似相结合,以实现高效的模拟.
  • 为了能够准确地预测结构性/运输性质和散装性质,如密度最大.

主要方法:

  • 开发了一种实用方法,将机器学习潜力 (MLP) 与本地相关性近似结合起来.
  • 启用了常规合集群理论,用于凝聚相系统的单,双和扰动三次激发[CCSD(T]级模拟.
  • 集成的核量子效应和恒压模拟用于全面的属性预测.

主要成果:

  • 对液态水的结构和运输特性与实验数据达成一致.
  • 通过使用基于MLP的CCSD (T) 模型,成功预测了等热-等热体散体特性,包括水的最大密度.
  • 证明了开发的模拟方法的实用性和常规适用性.

结论:

  • MLP和局部相关性近似的结合方法为常规的CCSD (T) 基于模拟的缩短相提供了实用的蓝图.
  • 这种方法方便对液态水的性能进行准确的预测,弥合了理论准确性和实验数据之间的差距.
  • 这项工作为在凝聚物质模拟中更广泛地应用高精度电子结构方法铺平了道路.