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Related Concept Videos

Characteristics and Nomenclature of Copolymers01:24

Characteristics and Nomenclature of Copolymers

3.4K
Copolymers are the products obtained from the polymerization of multiple monomer species. So, in a polymer chain itself, there can be multiple repeating units that come from different monomers. The process of synthesizing a polymer from different monomer species is called copolymerization. When two monomers are involved, the polymer is known as a bipolymer. Polymers with three and four monomers are termed terpolymers and quaterpolymers, respectively. Figure 1 depicts the copolymerization of...
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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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Polymers: Molecular Weight Distribution01:10

Polymers: Molecular Weight Distribution

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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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Step-Growth Polymerization: Overview01:03

Step-Growth Polymerization: Overview

4.5K
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.
Many natural and synthetic polymers are produced by...
4.5K
Radical Chain-Growth Polymerization: Chain Branching01:17

Radical Chain-Growth Polymerization: Chain Branching

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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...
2.5K
Radical Chain-Growth Polymerization: Overview01:10

Radical Chain-Growth Polymerization: Overview

3.5K
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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Related Experiment Video

Updated: Feb 17, 2026

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
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Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Published on: September 26, 2016

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Reverse mapping method for complex polymer systems.

Jakub Krajniak1, Zidan Zhang2, Sudharsan Pandiyan2

  • 1KU Leuven Department of Computer Science, Celestijnenlaan 200A, Leuven, 3001, Belgium.

Journal of Computational Chemistry
|December 8, 2017
PubMed
Summary
This summary is machine-generated.

This study introduces a new method for reverse mapping complex polymer systems simulated at the coarse-grained scale. The approach accurately reconstructs fine-grained polymer structures, ensuring stability and providing insights into material properties.

Keywords:
dendriticepoxymelaminemolecular dynamicspolyesterpolymer networksreverse mappingsimulationsoft matter

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Fabricating Degradable Thermoresponsive Hydrogels on Multiple Length Scales via Reactive Extrusion, Microfluidics, Self-assembly, and Electrospinning
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Area of Science:

  • Polymer Science
  • Computational Chemistry
  • Materials Science

Background:

  • Coarse-grained (CG) simulations are crucial for modeling large polymer systems.
  • Reverse mapping CG models to fine-grained (FG) representations is essential for property prediction.
  • Existing reverse mapping methods struggle with complex polymer architectures and dynamic connectivity.

Purpose of the Study:

  • To develop and validate a generic adaptive reverse mapping procedure for CG polymer systems with dynamically changing connectivity.
  • To assess the method's independence from specific force fields and its reliance on a single control parameter.
  • To investigate the impact of reverse mapping on the fine-grained structure and properties of various polymer systems.

Main Methods:

  • Adaptation of a generic adaptive reverse mapping procedure for CG polymer systems with reaction-driven connectivity.
  • Application of the method to four distinct polymer systems: epoxy network, trimethylol melamine network, hyperbranched polymer, and polyethylene terephthalate.
  • Analysis of fine-grained structures using radial distribution functions and mechanical properties (Young's modulus for epoxy).

Main Results:

  • Successful reverse mapping of all four polymer systems to atomistic or united-atom descriptions.
  • Demonstrated stability of the resulting FG structures across a range of the control parameter.
  • Identified a specific issue with chemically incorrect conformations in trimethylol melamine networks when reverse mapping is too rapid, and proposed a solution.

Conclusions:

  • The developed reverse mapping approach is robust and applicable to complex polymer systems with varying connectivity.
  • The method provides stable FG models whose properties are largely insensitive to the control parameter.
  • The study offers a reliable technique for bridging CG simulations and FG atomistic details in polymer science.