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相关概念视频

Molecular Comparison of Gases, Liquids, and Solids02:26

Molecular Comparison of Gases, Liquids, and Solids

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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...
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Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

13.1K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
13.1K
Molecular and Ionic Solids02:54

Molecular and Ionic Solids

17.2K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
17.2K
Phase Transitions: Melting and Freezing02:39

Phase Transitions: Melting and Freezing

12.4K
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...
12.4K
Intermolecular Forces in Solutions02:28

Intermolecular Forces in Solutions

33.9K
The formation of a solution is an example of a spontaneous process, a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...
33.9K
Distribution of Molecular Speeds01:27

Distribution of Molecular Speeds

4.0K
The motion of molecules in a gas is random in magnitude and direction for individual molecules, but a gas of many molecules has a predictable distribution of molecular speeds. This predictable distribution of molecular speeds is known as the Maxwell-Boltzmann distribution. The distribution of molecular speeds in liquids is comparable to that of gases but not identical and can help to understand the phenomenon of the boiling and vapor pressure of a liquid. Consider that a molecule requires a...
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相关实验视频

Updated: Jul 13, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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对于水和冰的快速准中心分子动力学.

Joseph E Lawrence1, Annina Z Lieberherr2, Theo Fletcher2

  • 1Laboratory of Physical Chemistry, ETH Zürich, 8093 Zürich, Switzerland.

The journal of physical chemistry. B
|October 13, 2023
PubMed
概括

快速准中心分子动力学 (f-QCMD) 方法准确地模拟了冷凝相系统中的核量子效应. 这种方法表明,在理解这些对水和冰的振动光谱的影响方面存在共识.

科学领域:

  • 计算化学计算化学
  • 物理化学 物理化学
  • 频谱学是一种光谱学.

背景情况:

  • 中心分子动力学 (CMD) 方法对于研究核量子效应至关重要.
  • 在水和冰等凝聚相系统中准确地建模这些效应仍然具有挑战性.
  • 以前的方法需要大量的计算资源或近似值.

研究的目的:

  • 适应快速准中心分子动力学 (f-QCMD) 方法用于凝聚相系统.
  • 研究核量子效应对水和冰的振动光谱的影响.
  • 关于这些影响,在现代CMD方法中建立共识.

主要方法:

  • 作为分子内部和分子内部的纠正,估计平均力的准中心潜力.
  • 使用规则化的代博尔兹曼逆转来导出准中心分布函数.
  • 使用途径积分分子动力学模拟.

主要成果:

  • f-QCMD方法与已建立的QCMD双极吸收光谱对液态水有很好的一致性.
  • 对冰的振动光谱达成了令人满意的协议.
  • 结果与最近的中心分子动力学 (CMD) 实现的光谱非常一致.

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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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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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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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结论:

  • f-QCMD方法为凝聚相系统提供了计算效率高,准确的方法.
  • 现代CMD技术正在趋同于对水和冰光谱中的核量子效应的一致理解.
  • 这项工作验证了f-QCMD作为凝聚物质光谱研究的可靠工具.