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Related Concept Videos

Radical Chain-Growth Polymerization: Mechanism01:09

Radical Chain-Growth Polymerization: Mechanism

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 the...
Step-Growth Polymerization: Overview01:03

Step-Growth Polymerization: Overview

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...
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...
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...
Olefin Metathesis Polymerization: Ring-Opening Metathesis Polymerization (ROMP)01:16

Olefin Metathesis Polymerization: Ring-Opening Metathesis Polymerization (ROMP)

Ring-opening metathesis polymerization or ROMP involves strained cycloalkenes as starting materials. The mechanism of ROMP proceeds by reacting cycloalkene with Grubbs catalyst to give metallacyclobutane intermediate which undergoes a ring-opening reaction to form new carbene. The new carbene reacts with another molecule of cycloalkene. Repetition of these steps leads to the formation of an unsaturated open-chain polymer product. All these steps are reversible, however, relieving the ring...
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.

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Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
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Published on: September 1, 2023

From mesoscale back to atomistic models: a fast reverse-mapping procedure for vinyl polymer chains.

Giuseppe Santangelo1, Andrea Di Matteo, Florian Müller-Plathe

  • 1STMicroelectronics c/o IMAST P.le Enrico Fermi, 1 Località Granatello, I-80055 Italy.

The Journal of Physical Chemistry. B
|February 27, 2007
PubMed
Summary

This study presents a fast, geometrical method to create detailed atomistic polymer melt structures from mesoscale models. This technique efficiently reconstructs polymer chains, applicable to various vinyl polymers.

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Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
06:55

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

Published on: September 26, 2016

Area of Science:

  • Polymer Science
  • Computational Chemistry
  • Materials Science

Background:

  • Mesoscale models are crucial for simulating large polymer systems.
  • Generating accurate atomistic details from coarse-grained models remains a challenge.
  • Existing methods for polymer melt relaxation can be computationally intensive.

Purpose of the Study:

  • To develop a systematic and efficient procedure for obtaining well-relaxed atomistic melt structures from mesoscale polymer models.
  • To reconstruct atomistic detail from coarse-grained representations without relying on energy calculations.
  • To enable the simulation of large molecular weight melts of vinyl chains.

Main Methods:

  • Utilized coarse-grain models composed of 'meso' and 'racemo' superatoms.
  • Applied a methodology based on geometrical approaches, inspired by Milano and Müller-Plathe.
  • Relaxed mesoscale melts of atactic and syndiotactic polystyrene.

Main Results:

  • Successfully reconstructed atomistic details from mesoscale models efficiently.
  • Developed a method that bypasses computationally expensive potential energy and force evaluations.
  • Validated the approach against experimental data for polymer melt structures.

Conclusions:

  • The proposed geometrical method provides a fast and efficient route to atomistic polymer melt models.
  • This technique is applicable to both stereoregular and stereoirregular vinyl polymers.
  • The method facilitates the simulation of large molecular weight polymer melts, advancing polymer research.