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Related Concept Videos

Radical Chain-Growth Polymerization: Chain Branching01:17

Radical Chain-Growth Polymerization: Chain Branching

2.6K
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: 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 species into...
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Anionic Chain-Growth Polymerization: Mechanism01:04

Anionic Chain-Growth Polymerization: Mechanism

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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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Polymer Classification: Architecture01:14

Polymer Classification: Architecture

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Polymers are classified as linear or branched on the basis of their chain architecture. The polymer chains in linear polymers have a long chain-like structure with minimal to no branching at all. Even if a polymer features large substituent groups on the monomer, which appear as branches to the skeleton, it is not considered a branched polymer. A branched polymer contains secondary polymer chains that arise from the main polymer chain. The branching occurs when the polymer growth shifts from...
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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.
Many natural and synthetic polymers are produced by...
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Free-Radical Chain Reaction and Polymerization of Alkenes02:35

Free-Radical Chain Reaction and Polymerization of Alkenes

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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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Related Experiment Video

Updated: Mar 9, 2026

Extraction of Lignin with High β-O-4 Content by Mild Ethanol Extraction and Its Effect on the Depolymerization Yield
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Extraction of Lignin with High β-O-4 Content by Mild Ethanol Extraction and Its Effect on the Depolymerization Yield

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Depolymerization Pathways for Branching Lignin Spirodienone Units Revealed with ab Initio Steered Molecular Dynamics.

Brendan D Mar1, Heather J Kulik1

  • 1Department of Chemical Engineering, Massachusetts Institute of Technology , Cambridge, Massachusetts 02139, United States.

The Journal of Physical Chemistry. A
|December 23, 2016
PubMed
Summary

Computational simulations reveal eight new pathways for breaking down lignin, a complex biopolymer. This research identifies key targets for designing catalysts to efficiently depolymerize lignin for biofuel production.

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Designed for Molecular Recycling: A Lignin-Derived Semi-aromatic Biobased Polymer
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Quantitative 31P NMR Analysis of Lignins and Tannins
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Quantitative 31P NMR Analysis of Lignins and Tannins

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Related Experiment Videos

Last Updated: Mar 9, 2026

Extraction of Lignin with High β-O-4 Content by Mild Ethanol Extraction and Its Effect on the Depolymerization Yield
10:18

Extraction of Lignin with High β-O-4 Content by Mild Ethanol Extraction and Its Effect on the Depolymerization Yield

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Designed for Molecular Recycling: A Lignin-Derived Semi-aromatic Biobased Polymer
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Quantitative 31P NMR Analysis of Lignins and Tannins
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Quantitative 31P NMR Analysis of Lignins and Tannins

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Area of Science:

  • Biomass Valorization
  • Computational Chemistry
  • Polymer Science

Background:

  • Lignocellulosic biomass is a rich source of aromatic compounds, but its direct utilization is limited by lignin's complex structure and variable linkages.
  • Traditional methods struggle to efficiently depolymerize lignin due to its heterogeneity.

Purpose of the Study:

  • To computationally screen and identify pathways for lignin depolymerization using Ab initio steered molecular dynamics (AISMD).
  • To investigate the depolymerization of the spirodienone lignin branching linkage, a significant component in some softwoods.

Main Methods:

  • Employed Ab initio steered molecular dynamics (AISMD) with over 750 trajectories to simulate lignin depolymerization.
  • Analyzed reaction pathways and identified energetically favorable routes for bond cleavage.
  • Investigated dynamical effects beyond traditional bond dissociation energy calculations.

Main Results:

  • Discovered eight unique major depolymerization pathways for the spirodienone lignin linkage.
  • Identified thermodynamically favorable aromaticity recovery and stabilizing hydrogen-bonding effects.
  • Found low energy barriers (around 2 eV) for C-C bond cleavage in spirodienone fragments.

Conclusions:

  • AISMD is effective for identifying lignin depolymerization products and pathways.
  • Dynamical effects play a crucial role in lignin breakdown mechanisms.
  • The identified pathways and low-barrier cleavages offer targets for designing catalysts for efficient lignin valorization.