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Related Concept Videos

Step-Growth Polymerization: Overview01:03

Step-Growth Polymerization: Overview

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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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Ziegler–Natta Chain-Growth Polymerization: Overview01:17

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Ziegler–Natta polymerization is another form of addition or chain‐growth polymerization used for synthesizing linear polymers over branched polymers. The catalyst used for polymerization is the Ziegler–Natta catalyst, named after Karl Ziegler and Giulio Natta, who developed it in 1953. This catalyst is an organometallic complex of titanium tetrachloride and triethyl aluminum, with the active form of the catalyst being an alkyl titanium compound. Using the Ziegler–Natta...
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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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Radical Chain-Growth Polymerization: Overview01:10

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Chain-growth or addition polymerization is successive addition reactions of monomers with a polymer chain. In radical chain-growth polymerization, the reaction proceeds via a free-radical intermediate. The free radical is formed from radical initiators, which spontaneously generate free radicals by homolytic fission. Organic peroxides (such as dibenzoyl peroxide, as shown in Figure 1) or azo compounds are popular radical initiators. A low concentration ratio of radical initiator to monomer is...
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Cationic Chain-Growth Polymerization: Mechanism00:57

Cationic Chain-Growth Polymerization: Mechanism

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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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Molecular Weight of Step-Growth Polymers01:08

Molecular Weight of Step-Growth Polymers

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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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SMiPoly: Generation of a Synthesizable Polymer Virtual Library Using Rule-Based Polymerization Reactions.

Mitsuru Ohno1, Yoshihiro Hayashi2,3, Qi Zhang2

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|August 21, 2023
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Summary
This summary is machine-generated.

This study introduces Small Molecules into Polymers (SMiPoly), a Python library that generates synthesizable polymers from small molecules. SMiPoly addresses the challenge of identifying synthetic routes for machine learning-designed polymers, accelerating de novo polymer synthesis.

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Area of Science:

  • Polymer Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Machine learning accelerates de novo molecular design in polymer research.
  • Current methods struggle with identifying synthetic routes for designed polymers.
  • Molecular generators are crucial for creating and modifying polymer structures.

Purpose of the Study:

  • To develop a computational tool for generating synthesizable polymers.
  • To address the unresolved challenge of predicting synthetic accessibility for designed polymers.
  • To integrate virtual polymer generation into molecular design workflows.

Main Methods:

  • Developed the Small Molecules into Polymers (SMiPoly) Python library.
  • Implemented 22 chemical rules for common polymerization reactions.
  • Generated polymers from 1083 readily available monomers, covering seven molecular types.

Main Results:

  • Generated 169,347 unique polymers, including polyolefins, polyesters, polyamides, and more.
  • Achieved 48% coverage and 53% novelty compared to existing synthesized polymers.
  • Demonstrated SMiPoly's ability to create an exhaustive list of potentially synthesizable polymers.

Conclusions:

  • SMiPoly facilitates the virtual generation of synthesizable polymers.
  • The library enhances de novo polymer design by predicting synthetic routes.
  • Incorporating SMiPoly accelerates the selection of viable candidate polymers for synthesis.