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Related Concept Videos

Cationic Chain-Growth Polymerization: Mechanism00:57

Cationic Chain-Growth Polymerization: Mechanism

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 generated carbocation,...
Anionic Chain-Growth Polymerization: Overview01:20

Anionic Chain-Growth Polymerization: Overview

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,...
Anionic Chain-Growth Polymerization: Mechanism01:04

Anionic Chain-Growth Polymerization: Mechanism

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 acceptor.
Ziegler–Natta Chain-Growth Polymerization: Overview01:17

Ziegler–Natta Chain-Growth Polymerization: Overview

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 catalyst, high molecular...
Conformations of Cyclohexane02:11

Conformations of Cyclohexane

Cyclohexane does not exist in a planar form due to the high angle and torsional strain it would experience in the planar structure. Instead, it adopts non-planar chair and boat conformations.
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal tetrahedral value,...
Radical Chain-Growth Polymerization: Chain Branching01:17

Radical Chain-Growth Polymerization: Chain Branching

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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Synthesis of Monodisperse Cylindrical Nanoparticles via Crystallization-driven Self-assembly of Biodegradable Block Copolymers
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Synthesis of Monodisperse Cylindrical Nanoparticles via Crystallization-driven Self-assembly of Biodegradable Block Copolymers

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An ellipsoid-chain model for conjugated polymer solutions.

Cheng K Lee1, Chi C Hua, Show A Chen

  • 1Research Center for Applied Sciences, Academia Sinica, Taipei 115, Taiwan.

The Journal of Chemical Physics
|March 3, 2012
PubMed
Summary

A new ellipsoid-chain model efficiently simulates semiflexible, amphiphilic conjugated polymers. This coarse-grained model offers significant speedups but struggles with complex binary solvent systems.

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Area of Science:

  • Computational chemistry and materials science.
  • Polymer physics and simulation.
  • Soft matter physics.

Background:

  • Semiflexible, amphiphilic conjugated polymers are crucial in advanced materials.
  • Accurate simulation of these polymers in various solvents is computationally demanding.
  • Existing coarse-grained models have limitations in efficiency and accuracy.

Purpose of the Study:

  • To develop and validate a novel ellipsoid-chain model for simulating conjugated polymers.
  • To assess the model's efficiency and accuracy compared to existing methods.
  • To investigate the impact of defects and solvent media on polymer behavior.

Main Methods:

  • Development of an ellipsoid-chain coarse-grained model representing ten monomer units.
  • Parameterization using umbrella-sampling and simplex optimization with atomistic data.
  • Comparison with finer-grained models (CGMD, CGLD) using Monte Carlo (CGMC) simulations.

Main Results:

  • The ellipsoid-chain model (CGMC) is approximately 300 times faster than explicit-solvent CGMD for single-solvent systems.
  • It is also several times faster than implicit-solvent CGLD models.
  • Implicit-solvent models, including CGMC and CGLD, fail to capture concentration fluctuations in binary solvent mixtures.

Conclusions:

  • The ellipsoid-chain model provides a highly efficient approach for simulating single-chain polymer structures in simple solvents.
  • The model's limitations in complex, mixed solvent systems highlight the need for advanced approaches.
  • Further strategies involving coordinated simulations are proposed for enhanced accuracy and scale.