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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.
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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...
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An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO Method.

Peng Xie1, Yuuichi Orimoto2, Yuriko Aoki3,4

  • 1Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka 816-8580, Japan. ak-x-peng@mms.kyushu-u.ac.jp.

Materials (Basel, Switzerland)
|August 16, 2017
PubMed
Summary
This summary is machine-generated.

A novel elongation molecular dynamics (ELG-MD) method enhances polymer simulations. This approach reveals that hydrogen bonds in specific rings drive polyglycine helix formation in water.

Keywords:
elongation methodhelix forminghydrogen bondmolecular dynamics

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Polymer Science

Background:

  • Simulating large aperiodic polymer systems requires efficient computational methods.
  • Understanding the influence of solvent molecules on polymer conformation is crucial.

Purpose of the Study:

  • To introduce and validate a new computational method, elongation molecular dynamics (ELG-MD).
  • To investigate the conformational behavior of polyglycine in aqueous environments.

Main Methods:

  • Developed a hybrid method combining the elongation method (ELG) with the Gear predictor corrector (GPC) algorithm.
  • Applied ELG-MD for the first time to simulate polyglycine in water.
  • Analyzed the role of hydrogen bonding in stabilizing polyglycine structures.

Main Results:

  • ELG-MD demonstrated high efficiency for simulating aperiodic polymer systems.
  • The study identified specific hydrogen bond ring structures influencing polyglycine conformation.
  • Water molecules were shown to significantly impact the formation of polyglycine helices.

Conclusions:

  • ELG-MD is a promising tool for efficient polymer simulations.
  • Hydrogen bonding plays a critical role in the structural stabilization of polyglycine.
  • Solvent effects, particularly water, are key factors in determining polyglycine's stable conformation.