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相关概念视频

Potential Energy00:52

Potential Energy

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The energy stored by a structure and location of matter in space is called potential energy. For instance, raising a kettlebell changes its spatial location and increases its potential energy. Similarly, a stretched rubber band contains potential energy which, under certain conditions, can be converted into other forms of energy, such as kinetic energy.
Chemical bonds that form attractive forces between atoms also contain potential energy, called chemical energy. When a chemical reaction...
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Potential-Energy Criterion for Equilibrium01:16

Potential-Energy Criterion for Equilibrium

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Potential energy or potential function plays an essential role in determining the stability of a mechanical system. If a system is subjected to both gravitational and elastic forces, the potential function of the system can be expressed as the algebraic sum of gravitational and elastic potential energy. If the system is in equilibrium and is displaced by a small amount, then the work done on the system equals the negative of the change in the system's potential energy from the initial to...
629
The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

24.5K
In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
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Energy Diagrams, Transition States, and Intermediates02:13

Energy Diagrams, Transition States, and Intermediates

17.3K
Free-energy diagrams, or reaction coordinate diagrams, are graphs showing the energy changes that occur during a chemical reaction. The reaction coordinate represented on the horizontal axis shows how far the reaction has progressed structurally. Positions along the x-axis close to the reactants have structures resembling the reactants, while positions close to the products resemble the products.  Peaks on the energy diagram represent stable structures with measurable lifetimes, while...
17.3K
Surface Tension and Surface Energy01:16

Surface Tension and Surface Energy

1.9K
When a paint brush is immersed in water, the bristles wave freely inside the water. When it is taken out, the bristles stick together. The reason behind this effect is surface tension.
Consider a beaker filled with liquid. The bulk molecules in the liquid experience equal attractive forces on all sides with the surrounding molecules. However, the surface molecules experience a net attractive force downward due to the bulk molecules. The surface of the liquid behaves like a stretched membrane,...
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Force and Potential Energy in Three Dimensions01:04

Force and Potential Energy in Three Dimensions

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Consider a particle moving under the action of a conservative force that has components along each coordinate axis. Each component of force is a function of the coordinates. The potential energy function U is also a function of all three spatial coordinates. Force in one dimension can be written as the negative ratio of potential energy change to the displacement along that coordinate. For minimal displacement, the ratios become derivatives. If a function has many variables, the derivative only...
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相关实验视频

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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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一个用于探索和学习潜在能量表面的自动化框架.

Yuanbin Liu1, Joe D Morrow1, Christina Ertural2

  • 1Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford, UK.

Nature communications
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概括

开发机器学习的原子间潜能是通过自动复数加速的,自动化框架用于探索和装配潜在能量表面. 这项创新简化了数据生成,克服了计算材料科学的关键瓶.

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科学领域:

  • 计算材料科学科学 计算材料科学
  • 材料建模 材料建模
  • 机器学习 机器学习

背景情况:

  • 机器学习 (ML) 是材料建模的组成部分,使大规模的原子模拟具有量子力学准确性.
  • 开发精确的ML原子间潜力需要高质量的训练数据,但手动数据生成和策划存在重大瓶.

研究的目的:

  • 引入一个自动化框架,自动复合,以高效地探索和装配潜在能量表面.
  • 提高原子机器学习在计算材料科学中的速度和可访问性.

主要方法:

  • 开发了一个开源软件包,Autoplex,用于自动化潜能表面勘探和装配.
  • 专注于与现有软件架构和用户友好的计算工作流程的互操作性.

主要成果:

  • 在各种系统中展示了自动复杂的功能:-氧,SiO2,晶体和液态水,以及相变存储材料.
  • 成功自动生成和策划用于机器学习原子间潜力的训练数据.

结论:

  • 自动化显著加速了机器学习的原子间潜力的发展.
  • autoplex为材料科学的原子化机器学习中的数据瓶提供了多功能和高效的解决方案.