,使.

Zhen Liu1, Jessica Vinskus1, Yue Fu2

  • 1Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.

JACS Au
|October 31, 2025
PubMed
概括

我们开发了一种快速机器学习 (ML) 方法来预测环张力能量 (RSE),这对于化学反应至关重要. 这种方法绕过了缓慢的量子力学计算,使得RSE易于用于药物发现和材料科学.

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Measurements of Strain01:27

Measurements of Strain

Strain quantifies the deformation of a material under force, typically measured as normal strain, which represents the change in length when compared with the original length. Electrical strain gauges are used for enhanced accuracy. These devices consist of a conductive wire mounted on a paper backing that adheres to the material's surface. These gauges operate on the piezoresistive effect, where the wire's electrical resistance changes in response to mechanical deformation. The strain...
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Strain Energy01:13

Strain Energy

Strain energy is a fundamental concept in the field of materials science and structural engineering, describing the energy absorbed by a material or structure when it is deformed under load.
Consider a rod that is fixed at one end and subjected to an axial force at the free end. This axial force induces stress within the rod, leading to its elongation. As the axial force increases, so does the elongation of the rod, illustrating a direct relationship between the force applied and the resulting...
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Elastic Strain Energy for Normal Stresses01:22

Elastic Strain Energy for Normal Stresses

Strain energy quantifies the energy stored within a material due to deformation under loading conditions, a fundamental concept in materials science and engineering. The strain energy can be modeled when a material is subjected to axial loading with uniformly distributed stress. In this scenario, the stress experienced by the material is the internal force divided by the cross-sectional area, and the strain induced is directly proportional to this stress through the modulus of elasticity.
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Elastic Strain Energy for Shearing Stresses01:20

Elastic Strain Energy for Shearing Stresses

As discussed in previous lessons, strain energy in a material is the energy stored when it is elastically deformed, a concept crucial in materials science and mechanical engineering. This energy results from the internal work done against the cohesive forces within the material. When a material undergoes shearing stress and corresponding shearing strain, the strain energy density, which is the energy stored per unit volume, is calculated. Within the elastic limit, where the stress is...
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Strain-Energy Density01:20

Strain-Energy Density

Understanding the strain energy density in materials under axial load is crucial for evaluating their mechanical behavior and durability. When a rod is subjected to such a load, it elongates and stores energy, known as strain energy, as potential energy within the material. This energy is measured in terms of energy per unit volume.
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True Stress and True Strain01:28

True Stress and True Strain

Engineering stress is calculated as the load divided by the original, undeformed cross-sectional area. It approximates a material under load. This approximation is especially relevant post-yield in ductile materials. Though engineering stress-strain diagrams are often used for their convenience and accessibility, they can sometimes fall short in accuracy, particularly when dealing with large strain values.
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