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Related Concept Videos

Step-Growth Polymerization: Overview01:03

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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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Basic Postulates of Kinetic Molecular Theory: Particle Size, Energy, and Collision02:43

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The ideal-gas equation, which is empirical, describes the behavior of gases by establishing relationships between their macroscopic properties. For example, Charles’ law states that volume and temperature are directly related. Gases, therefore, expand when heated at constant pressure. Although gas laws explain how the macroscopic properties change relative to one another, it does not explain the rationale behind it.
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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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Radical Chain-Growth Polymerization: Mechanism01:09

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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 species into...
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Anionic Chain-Growth Polymerization: Overview01:20

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The polymerization process that involves carbanion as an intermediate is called anionic polymerization. It is also a type of addition or chain-growth polymerization. Anionic polymerization gets initiated by a strong nucleophile such as an organolithium or a Grignard reagent. The most commonly used initiator for anionic polymerization is butyl lithium. Monomers involved in anionic polymerization must possess a vinyl group bonded to one or two electron-withdrawing groups. For instance,...
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Anionic Chain-Growth Polymerization: Mechanism01:04

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The mechanism for anionic chain-growth polymerization involves initiation, propagation, and termination steps. In the initiation step, a nucleophilic anion, such as butyl lithium, initiates the polymerization process by attacking the π bond of the vinylic monomer. As a result, a carbanion, stabilized by the electron‐withdrawing group, is generated. The resulting carbanion acts as a Michael donor in the propagation step and attacks the second vinylic monomer, which acts as a Michael...
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Ethylene Polymerizations Using Parallel Pressure Reactors and a Kinetic Analysis of Chain Transfer Polymerization
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Kinetic step-growth polymerization: A dissipative particle dynamics simulation study.

Dan Xu1, Chun-Yan Ni2, You-Liang Zhu3

  • 1Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.

The Journal of Chemical Physics
|January 15, 2018
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Summary
This summary is machine-generated.

This study demonstrates that kinetic step-growth polymerization follows second-order reaction kinetics using a novel coarse-grained simulation algorithm. The method accurately predicts polymer distributions, offering a versatile platform for reactive polymer systems.

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Area of Science:

  • Polymer Chemistry
  • Computational Materials Science
  • Chemical Kinetics

Background:

  • Step-growth polymerization is a fundamental process in polymer synthesis.
  • Understanding the kinetics of polymerization is crucial for controlling polymer properties.
  • Existing simulation methods may have limitations in capturing complex polymerization dynamics.

Purpose of the Study:

  • To investigate the kinetic behavior of step-growth polymerization.
  • To validate a newly developed coarse-grained reaction algorithm.
  • To explore the influence of subunit flexibility and confinement on polymerization kinetics.

Main Methods:

  • Dissipative Particle Dynamics (DPD) simulations.
  • A previously developed coarse-grained reaction algorithm.
  • Simulations of step-growth polymerization with varying subunit flexibility and confinement.

Main Results:

  • The simulation results confirm that step-growth polymerization follows second-order reaction kinetics.
  • The algorithm accurately reproduces number fraction distributions, aligning with the Flory distribution.
  • The approach is effective for simulating polymerization under different conditions.

Conclusions:

  • The developed coarse-grained algorithm is a reliable tool for studying kinetic step-growth polymerization.
  • This method provides a convenient platform for simulating reactive polymer systems.
  • The findings contribute to a deeper understanding of polymerization mechanisms and control.