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Related Concept Videos

Polymer Classification: Stereospecificity01:26

Polymer Classification: Stereospecificity

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...
Classification and Mechanical Properties of Synthetic Polymers01:28

Classification and Mechanical Properties of Synthetic Polymers

Synthetic polymers are classified as elastomers, fibers, or plastics based on their crystallinity. Crystallinity, the degree of long-range order in the solid state, influences the mechanical properties (stretching or contracting) of elastomers. Elastomers are flexible polymers that can expand or contract easily upon the application of an external force. They have numerous crosslinks that pull them back into their original shape when stress is removed. Silicones, for instance, are highly elastic...
Molecular Weight of Step-Growth Polymers01:08

Molecular Weight of Step-Growth Polymers

Step growth polymerization involves bi or multifunctional monomers. Bifunctional monomers react to form linear step growth polymers, whereas multifunctional monomers react to form non-linear or branched polymers.
As the step-growth polymerization involves step-wise condensation of monomers, the molecular weight also builds up eventually. Consequently, high molecular weight polymers are obtained at the late stages of the polymerization, where 99% of monomers have been consumed.
The extent of the...
Polymer Classification: Crystallinity01:21

Polymer Classification: Crystallinity

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...
Polymer Classification: Architecture01:14

Polymer Classification: Architecture

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...
Polymers: Molecular Weight Distribution01:10

Polymers: Molecular Weight Distribution

For any given polymer, the weight average molecular weight (Mw) is higher than, if not equal to, the number average molecular weight (Mn). The only situation in which the weight average molecular weight and the number average molecular weight are equal is when a polymer consists only of chains with equal molecular weight. However, this never happens in a synthetic polymer, since it is difficult to control the polymerization process up to a molecular level with accuracy to a hundred percent.

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How good are coarse-grained polymer models? A comparison for atactic polystyrene.

Hossein Ali Karimi-Varzaneh1, Nico F A van der Vegt, Florian Müller-Plathe

  • 1Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Germany. ali.karimi@biophys.mpg.de

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
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Summary

This review compares coarse-grained models for amorphous polystyrene, highlighting how different force fields and mapping schemes impact performance. It guides researchers in selecting the optimal model for specific applications.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Polymer Physics

Background:

  • Coarse-grained (CG) models are essential for simulating large-scale polymer systems.
  • Amorphous polystyrene is a widely studied polymer, necessitating efficient simulation methods.
  • Existing CG models for polystyrene vary significantly due to different development techniques.

Purpose of the Study:

  • To provide a comprehensive overview of recently developed coarse-grained models for amorphous polystyrene.
  • To compare the performance of various models based on their force field development and mapping schemes.
  • To assist researchers in selecting the most suitable CG model for their specific research needs.

Main Methods:

  • Literature review of published coarse-grained models for amorphous polystyrene.
  • Categorization of models based on force field generation techniques.
  • Analysis of different mapping schemes used to represent polystyrene beads.
  • Comparison of model performance across various investigated properties.

Main Results:

  • Different force field development techniques and mapping strategies yield models with distinct predictive capabilities.
  • Model performance is highly dependent on the specific material properties being investigated.
  • No single model universally outperforms others across all properties.

Conclusions:

  • The choice of coarse-grained model for amorphous polystyrene is critical and application-dependent.
  • Understanding the underlying methodologies of CG models is key to effective application.
  • The principles discussed for polystyrene coarse-graining may offer general insights for other polymer systems.