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The cationic polymerization mechanism consists of three steps: initiation, propagation, and termination. In the initiation step of the polymerization process, the π bond of a monomer gets protonated by the Lewis acid catalyst, which is formed from boron trifluoride and water. The protonation of the π bond generates a carbocation stabilized by the electron‐donating group. In the propagation step, the π bond of the second monomer acts as a nucleophile and attacks the...
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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.
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Step-growth or condensation polymerization is a stepwise reaction of bi or multifunctional monomers to form long-chain polymers. As all the monomers are reactive, most of the monomers are consumed at the early stages of the reaction to form small chains of reactive oligomers, which then combine to form long polymer chains in the late stages. Hence, the reaction has to proceed for a long time to achieve high molecular weight polymers.
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Self-assembling Morphologies Obtained from Helical Polycarbodiimide Copolymers and Their Triazole Derivatives
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A modelling algorithm for amorphous covalent triazine-based polymers.

Ce Song1, Fangyuan Hu2, Zhaoliang Meng3

  • 1School of Mathematical Sciences, Dalian University of Technology, Dalian 116024, China. jian4616@dlut.edu.cn and State Key Laboratory of Fine Chemicals, Liaoning Province Engineering Research Centre of High Performance Resins, Dalian University of Technology, Dalian 116024, China.

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Summary
This summary is machine-generated.

A new modeling algorithm accurately predicts properties of amorphous covalent triazine-based polymers. This approach aids in designing advanced materials with specific characteristics for diverse applications.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Polymer Science

Background:

  • Designing amorphous materials with specific structures is challenging due to their inherent disorder.
  • Covalent triazine-based polymers are a class of amorphous materials with potential applications.

Purpose of the Study:

  • To develop a modeling algorithm for constructing atomistic representative models of amorphous covalent triazine-based polymers.
  • To validate the algorithm's ability to reproduce experimentally measured properties.
  • To assess the algorithm's predictive capability for new materials.

Main Methods:

  • Developed a modeling algorithm for amorphous covalent triazine-based polymers.
  • Constructed atomistic representative models.
  • Compared simulated properties (surface area, pore volume, structure factor) with experimental data.
  • Validated the model using a new covalent triazine-based polymer.

Main Results:

  • The algorithm successfully generated models that reproduced experimental properties.
  • Simulated and experimental properties showed good consistency, validating the models.
  • The algorithm accurately predicted the porosity (surface area and pore volume) of a new polymer, matching experimental data.

Conclusions:

  • The proposed modeling algorithm is effective for creating accurate models of amorphous covalent triazine-based polymers.
  • The algorithm demonstrates strong predictive capacity for material properties.
  • This approach offers a promising pathway for the prediction and development of advanced covalent triazine-based polymers.