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Polymers02:34

Polymers

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The word polymer is derived from the Greek words “poly” which means “many” and “mer” which means “parts”. Polymers are long chains of molecules composed of repeating units of smaller molecules, known as monomers. They either occur naturally, such as DNA and proteins, or can be constructed synthetically, like plastics. They have varied structural characteristics, such as linear chains, branched chains, or complex networks, that contribute to the...
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Polymers02:34

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Polymer Classification: Architecture01:14

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Polymers are classified as linear or branched on the basis of their chain architecture. The polymer chains in linear polymers have a long chain-like structure with minimal to no branching at all. Even if a polymer features large substituent groups on the monomer, which appear as branches to the skeleton, it is not considered a branched polymer. A branched polymer contains secondary polymer chains that arise from the main polymer chain. The branching occurs when the polymer growth shifts from...
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Polymer Classification: Crystallinity01:21

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Unlike ionic or small covalent molecules, polymers do not form crystalline solids due to the diffusion limitations of their long-chain structures. However, polymers contain microscopic crystalline domains separated by amorphous domains.
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
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Polymer Classification: Stereospecificity01:26

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Polymerization generates chiral centers along the entire backbone of a polymer chain. Accordingly, the stereochemistry of the substituent group has a significant effect on polymer properties. Polymers formed from monosubstituted alkene monomers feature chiral carbons at every alternate position in the polymer backbone. Relative to the predominant orientation of substituents at the adjacent chiral carbons, the polymer can exist in three different configurations: isotactic, syndiotactic, and...
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Substitution Rule Applied to Indefinite Integrals01:27

Substitution Rule Applied to Indefinite Integrals

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When a force is applied to a linear spring, the restoring force increases proportionally with the amount of displacement. This behavior is described by Hooke’s law, which allows the work done on the spring to be determined directly from the force–displacement relationship. In this case, the force varies in a simple and predictable manner, making the calculation relatively simple.On the other hand, a nonlinear spring does not obey Hooke’s law. Its restoring force depends on...
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A Testing Platform for Durability Studies of Polymers and Fiber-reinforced Polymer Composites under Concurrent Hygrothermo-mechanical Stimuli
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The heterogeneous multiscale method applied to inelastic polymer mechanics.

M Vassaux1, R A Richardson1, P V Coveney1

  • 1Centre for Computational Science , Department of Chemistry , University College London , 20 Gordon St , WC1H 0AJ London , UK.

Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
|April 11, 2019
PubMed
Summary

The heterogeneous multiscale method (HMM) enables concurrent simulation across scales for materials science. This study applies HMM to inelastic polymer fracture mechanics, showing its efficiency and accuracy for predicting macroscopic properties.

Keywords:
fractureheterogeneous multiscale methodhigh performance computinginelasticitypolymer mechanics

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Area of Science:

  • Multiscale modeling and simulation
  • Computational physics and materials science
  • High-performance computing applications

Background:

  • Mechanisms across multiple scales are common in physics, necessitating advanced investigation methods.
  • The heterogeneous multiscale method (HMM) simulates different scales concurrently while maintaining separation.
  • HMM's computational expense has limited its application, especially in nonlinear mechanics, where data management also becomes challenging.

Purpose of the Study:

  • To detail the application of HMM to inelastic mechanics of materials.
  • To emphasize the efficiency and accuracy of HMM's scale-bridging methodology.
  • To demonstrate HMM's suitability for predicting macroscopic properties of polymers and nanocomposites from atomistic structures.

Main Methods:

  • Application of the heterogeneous multiscale method (HMM) to inelastic materials mechanics.
  • Concurrent simulation of different scales, bridging atomistic and macroscopic descriptions.
  • Workflow development for applying HMM to polymer fracture mechanics.

Main Results:

  • Demonstrated the efficiency and accuracy of HMM for inelastic mechanics.
  • Successfully applied HMM to estimate macroscopic properties of polymers from their atomistic chemical structure.
  • Showcased deviation in predicted fracture toughness compared to single-scale molecular dynamics, highlighting HMM's necessity.

Conclusions:

  • HMM is a scalable and efficient method for multiscale simulations, particularly in inelastic mechanics.
  • HMM accurately predicts macroscopic material properties, such as fracture toughness in polymers.
  • Concurrent multiscale methods like HMM are crucial for predictive materials science, especially for complex behaviors like polymer fracture.