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Related Concept Videos

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

Radical Chain-Growth Polymerization: Overview

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...
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,...
Polymers: Molecular Weight Distribution01:10

Polymers: Molecular Weight Distribution

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.
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...
Polymer Classification: Architecture01:14

Polymer Classification: Architecture

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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Combinatorial Synthesis of and High-throughput Protein Release from Polymer Film and Nanoparticle Libraries
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A computational molecular design framework for crosslinked polymer networks.

J C Eslick1, Q Ye, J Park

  • 1Department of Chemical and Petroleum Engineering, The University of Kansas, 1530 W. 15th St., Lawrence, KS 66045, United States.

Computers & Chemical Engineering
|August 2, 2013
PubMed
Summary

Computational molecular design (CMD) accelerates the development of durable dental polymers by optimizing monomer selection. This approach overcomes limitations of traditional trial-and-error methods for creating advanced polymethacrylate materials.

Keywords:
Molecular designPolymer

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Area of Science:

  • Polymer Science and Engineering
  • Biomaterials Science
  • Computational Chemistry

Background:

  • Crosslinked polymers are crucial for dental restorative materials, but current options exhibit limited durability in the oral environment.
  • Traditional material design relies on time-consuming experimental trial-and-error, hindering rapid innovation in dental polymers.

Purpose of the Study:

  • To introduce a computational molecular design (CMD) framework for developing improved crosslinked polymethacrylate dental materials.
  • To provide tools for applying CMD to polymer networks, focusing on optimizing monomer selection for enhanced material properties.

Main Methods:

  • Development of a mathematical framework with novel data structures for efficient calculation of structural descriptors in polymer networks.
  • Formulation of an optimization problem using quantitative structure-property relations (QSPRs) and a heuristic optimization method (Tabu Search) for monomer identification.
  • Creation of a software package to grant polymer researchers access to the CMD design framework.

Main Results:

  • The proposed framework enables the application of CMD to crosslinked polymer systems, facilitating the design of novel materials.
  • The Tabu Search algorithm efficiently identifies candidate monomers, demonstrating independence from specific QSPR types and suitability for combinatorial problems.
  • A comprehensive example illustrates the methodology's application to polymethacrylate dental materials.

Conclusions:

  • The developed CMD framework offers a powerful, efficient alternative to traditional methods for designing advanced dental polymers.
  • This computational approach has the potential to significantly accelerate the discovery and development of more durable and effective dental restorative materials.