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Related Concept Videos

Radical Chain-Growth Polymerization: Mechanism01:09

Radical Chain-Growth Polymerization: Mechanism

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The radical chain-growth polymerization mechanism consists of three steps: initiation, propagation, and termination of polymerization. The polymerization initiates when a free radical generated from the radical initiator adds to the unsaturated bond in the monomer. The unpaired electron of the free radical and one π electron in the unsaturated bond creates a σ bond between the free radical and the monomer. As a result, the other π electron in the unsaturated bond converts this...
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Radical Chain-Growth Polymerization: Chain Branching01:17

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The skeletal structure of polymers synthesized via radical polymerization is always branched. For example, the polymerization of ethylene by radical polymerization results in a low-density grade of polyethylene with a heavily branched skeletal structure. Here, the radical site abstracts hydrogen from the growing chain, and the radical site shifts from the end (a primary carbon center) to anywhere within the growing chain (a secondary carbon center). Consequently, the part of the chain from the...
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Radical Chain-Growth Polymerization: Overview01:10

Radical Chain-Growth Polymerization: Overview

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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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Free-Radical Chain Reaction and Polymerization of Alkenes02:35

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The conversion of alkenes to macromolecules called polymers is a reaction of high commercial importance. The structure of the polymer is defined by a repeating unit, while the terminal groups are considered insignificant. The average degree of polymerization represents the number of repeating units in the polymer molecule and is denoted by the subscript n.
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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.
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...
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A Machine Learning Model for Predicting the Propagation Rate Coefficient in Free-Radical Polymerization.

Yiming Wang1, Yue Fang1, Haifan Zhou1

  • 1Department of Chemical and Biological Engineering, The Hong Kong University of Science and Technology, Hong Kong 999077, China.

Molecules (Basel, Switzerland)
|October 16, 2024
PubMed
Summary

A new machine learning model predicts free-radical polymerization (FRP) propagation rate coefficients (kp) using only monomer structures. This efficient approach offers accurate predictions for various FRP monomers, aiding kinetic modeling.

Keywords:
Molecular Transformer embeddingsSMILESlasso regressionpropagation rate coefficient

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Area of Science:

  • Polymer Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Propagation rate coefficient (kp) is vital for free-radical polymerization (FRP) kinetics.
  • Experimental and computational methods for determining kp are time-consuming and resource-intensive.

Purpose of the Study:

  • To develop an efficient and accurate machine learning model for predicting kp.
  • To utilize monomer structural features for kp prediction, avoiding extensive experimental or computational work.

Main Methods:

  • Developed a machine learning model using molecular embedding and Lasso regression.
  • The model relies solely on the structural features of monomers involved in FRP.

Main Results:

  • Achieved a mean absolute percentage error (MAPE) of 5.49% for four new monomers, demonstrating strong generalization.
  • Accurately predicted the influence of ester side chain length on kp for (meth)acrylates, consistent with scientific knowledge.

Conclusions:

  • The developed model provides a rapid, accurate, and robust method for obtaining kp values.
  • The model is generalizable to a wide range of (meth)acrylate and butadiene FRP monomers, supporting polymerization kinetic modeling.