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Related Concept Videos

Stability of Conjugated Dienes01:28

Stability of Conjugated Dienes

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Introduction
A comparison of the enthalpies of hydrogenation of dienes reveals that conjugated dienes release less heat on hydrogenation, rendering them more stable than their nonconjugated analogs.
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π Molecular Orbitals of 1,3-Butadiene01:24

π Molecular Orbitals of 1,3-Butadiene

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Conjugated dienes have lower heats of hydrogenation than cumulated and isolated dienes, making them more stable. The enhanced stabilization of conjugated systems can be understood from their π molecular orbitals.
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
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Polymer Classification: Architecture01:14

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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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Ziegler–Natta Chain-Growth Polymerization: Overview01:17

Ziegler–Natta Chain-Growth Polymerization: Overview

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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...
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Structure of Conjugated Dienes01:16

Structure of Conjugated Dienes

8.0K
Introduction
Conjugated dienes are compounds characterized by the presence of alternating double and single bonds. In a conjugated system like 1,3-butadiene, the unhybridized 2p orbital on each carbon overlaps continuously, allowing the π electrons to be delocalized across the entire molecule. In contrast, this type of overlap does not occur in cumulated and isolated dienes, such as 2,3-pentadiene and 1,4-pentadiene, respectively. Instead, the π electrons remain localized between the double...
8.0K
Electrophilic 1,2- and 1,4-Addition of HX to 1,3-Butadiene01:17

Electrophilic 1,2- and 1,4-Addition of HX to 1,3-Butadiene

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The electrophilic addition of hydrogen halides such as HBr to alkenes and nonconjugated dienes gives a single product as per Markovnikov’s rule.
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The Preparation and Properties of Thermo-reversibly Cross-linked Rubber Via Diels-Alder Chemistry
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Molecular Model for HNBR with Tunable Cross-Link Density.

N Molinari1, M Khawaja1, A P Sutton1

  • 1Department of Physics and ‡Department of Materials, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London , London SW7 2AZ, U.K.

The Journal of Physical Chemistry. B
|December 16, 2016
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Summary

We developed a new all-atom model for hydrogenated nitrile butadiene rubber (HNBR) that accurately predicts mass density and glass-transition temperature. This model mimics real-world HNBR production processes.

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Area of Science:

  • Polymer Science
  • Materials Science
  • Computational Chemistry

Background:

  • Hydrogenated nitrile butadiene rubber (HNBR) is a versatile elastomer with applications in demanding environments.
  • Accurate modeling of HNBR properties is crucial for material design and performance prediction.
  • Existing models may not fully capture the complex relationship between HNBR structure and properties.

Purpose of the Study:

  • To introduce and validate a chemically inspired, all-atom model for HNBR.
  • To assess the model's ability to predict key material properties like mass density and glass-transition temperature.
  • To investigate the influence of cross-link density on HNBR characteristics.

Main Methods:

  • Development of HNBR structures using a procedure mimicking industrial production (saturation of NBR double bonds).
  • Application of the all-atom Optimized Potentials for Liquid Simulations (OPLS-AA) force field.
  • Computation of mass density and glass-transition temperature as a function of cross-link density.

Main Results:

  • The OPLS-AA force field was assessed using nitrile butadiene rubber (NBR) bulk properties.
  • The HNBR model reproduced experimental densities within 3% accuracy.
  • Qualitatively correct trends for glass-transition temperature were obtained concerning monomer composition and cross-link density.

Conclusions:

  • The proposed all-atom model provides a valid and accurate representation of HNBR.
  • The model successfully captures the relationship between cross-link density and key material properties.
  • This computational approach can aid in the design and optimization of HNBR materials.