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Material identification for improving the strength of silica/SBR interface using MD simulations.

Edwin Joseph1, N Swaminathan2, K Kannan1

  • 1Department of Mechanical Engineering, Indian Institute of Technology Madras, Chennai, India.

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|August 18, 2020
PubMed
Summary

New research explores material modifications for green tires, finding amino-based silane coupling agents (SCAs) with specific styrene-butadiene rubber (SBR) blends enhance silica-SBR interfaces. This improves strength and reduces hysteresis, potentially lowering rolling resistance and emissions.

Keywords:
Computational frameworkEmissionsGreen tyreNanointerfacesSBRSilane coupling agents

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Polymer Science

Background:

  • Green tires utilize silica, silane coupling agents (SCAs), and styrene-butadiene rubber (SBR) to improve fuel efficiency and reduce emissions.
  • Nanointerfaces between these components significantly influence material properties like strength and hysteresis.
  • Optimizing these interfaces is crucial for reducing rolling resistance (RR).

Purpose of the Study:

  • To identify material modifications enhancing nanointerface strength and reducing hysteresis losses.
  • To explore the impact of SBR blends, SCA types, and SCA surface occupancy on silica-SBR interfaces.
  • To develop a hierarchical computational framework for efficient screening of material combinations.

Main Methods:

  • Comprehensive molecular dynamics simulations were employed.
  • A hierarchical computational framework was developed to manage numerous material combinations.
  • Simulations investigated various SBR blends, SCAs, and SCA surface coverages on silica.

Main Results:

  • Certain amino-based SCAs, combined with specific SBR blends, demonstrated improved interface strength.
  • These combinations also showed a reduction in hysteresis losses compared to conventional SCAs.
  • The hierarchical framework effectively reduced the sample space for complex material studies.

Conclusions:

  • Amino-based SCAs offer a promising alternative to sulfur-based SCAs like TESPT for green tire applications.
  • Optimized silica-SBR interfaces using specific SCA/SBR combinations can lead to reduced rolling resistance.
  • Computational simulations provide an effective strategy for designing advanced tire materials.