Molecular Simulations of Interface-Driven Crosslinked Network Formation and Mechanical Response in Composite...

Area of Science:

• Materials Science
• Computational Chemistry
• Chemical Engineering

Background:

• Composite solid propellants are crucial energetic materials for aerospace and military systems.
• Ensuring their safety and stability requires enhancing mechanical properties.
• Understanding interfacial interactions among propellant components is key to network formation.

Purpose of the Study:

• To investigate molecular-level interfacial interactions in composite propellants.
• To elucidate the influence of these interactions on crosslinked network formation.
• To provide a computational framework for optimizing propellant formulation.

Main Methods:

• Integrated computational framework combining coarse-grained simulations and reactive force fields.
• Molecular dynamics simulations to study interfacial reactions and mechanical properties.
• Systematic investigation of key parameters affecting performance.

Main Results:

• Elucidation of a two-step reaction mechanism at the AP interface: self-polymerization of bonding agents followed by curing agent participation.
• Identification of optimal parameters for mechanical property enhancement (~20% improvement).
• Demonstration of defect formation analysis near interfaces.

Conclusions:

• The study provides molecular-level insights into structure-property relationships in composite propellants.
• The developed computational framework enables guided optimization of propellant formulations.
• Tailored enhancement of mechanical properties is achievable through rational parameter selection.