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

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.