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Related Concept Videos

Measurements of Strain01:27

Measurements of Strain

2.5K
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...
2.5K
Strain Energy01:13

Strain Energy

900
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...
900
Elastic Strain Energy for Normal Stresses01:22

Elastic Strain Energy for Normal Stresses

543
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.
If...
543
Elastic Strain Energy for Shearing Stresses01:20

Elastic Strain Energy for Shearing Stresses

475
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...
475
Strain-Energy Density01:20

Strain-Energy Density

826
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.
In the elastic region of a material, the relationship between the stress and the strain is linear and follows Hooke's Law. The strain energy density in this region...
826
True Stress and True Strain01:28

True Stress and True Strain

777
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.
In contrast, true stress offers a more precise portrayal. It is computed by dividing the...
777

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Related Experiment Video

Updated: Jan 12, 2026

Production of a Strain-Measuring Device with an Improved 3D Printer
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Fast and Accurate Ring Strain Energy Predictions with Machine Learning and Application in Strain-Promoted Reactions.

Zhen Liu1, Jessica Vinskus1, Yue Fu2

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

JACS Au
|October 31, 2025
PubMed
Summary

We developed a fast machine learning (ML) method to predict ring strain energy (RSE), crucial for chemical reactions. This approach bypasses slow quantum mechanics calculations, making RSE easily computable for drug discovery and materials science.

Keywords:
DFTclick chemistryhomodesmotic reactionmachine learningpolymerizationring strain energy

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Area of Science:

  • Computational Chemistry
  • Machine Learning in Chemistry
  • Chemical Reactivity Prediction

Background:

  • Ring strain energy (RSE) is vital for predicting molecular reactivity across various chemical disciplines.
  • Experimental and quantum mechanics (QM) methods for RSE determination are computationally expensive and time-consuming.
  • Limited accessibility of RSE hinders its widespread application in reaction design and discovery.

Purpose of the Study:

  • To develop a rapid and accurate machine learning (ML) workflow for predicting RSE, overcoming the limitations of traditional methods.
  • To enable efficient and large-scale computation of RSE for diverse chemical systems.
  • To create a valuable resource for researchers studying the impact of RSE on chemical processes.

Main Methods:

  • Utilized AIMNet2 machine learning interatomic potentials and Auto3D for conformer identification and RSE calculation.
  • Developed an ML-based workflow that bypasses conventional QM calculations for RSE prediction.
  • Benchmarked the ML workflow against high-level QM methods (ωB97M-D4/Def2-TZVPP) for accuracy and speed.

Main Results:

  • Achieved high prediction accuracy with an R-squared of 0.997 and a mean absolute error (MAE) of 0.896 kcal/mol.
  • Demonstrated significant speed improvements, with the ML workflow running orders of magnitude faster than DFT calculations.
  • Successfully applied the workflow to differentiate reactive and non-reactive molecules in click chemistry and polymerization reactions.
  • Compiled the RSE Atlas, a database of 16,905 single-ring molecules, as a public resource.

Conclusions:

  • The ML workflow provides a reliable and efficient alternative for RSE computation, transforming it into an accessible property.
  • The developed method facilitates the integration of RSE considerations into reaction design, drug discovery, and materials science.
  • The RSE Atlas serves as a comprehensive resource for exploring structure-property relationships related to ring strain.