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Dissipative Particle Dynamics Simulation for Reaction-Induced Phase Separation of Thermoset/Thermoplastic Blends
Yoshiaki Kawagoe1, Gota Kikugawa2, Keiichi Shirasu3
1Department of Aerospace Engineering, Tohoku University, 6-6-01, Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, Japan.
The Journal of Physical Chemistry. B
|February 19, 2024
Summary
This study simulates reaction-induced phase separation in thermoset resins using dissipative particle dynamics (DPD). Controlling morphology formation is key to toughening, with simulations revealing strain field effects.
Area of Science:
- Polymer Science
- Materials Science
- Computational Chemistry
Background:
- Reaction-induced phase separation is crucial for toughening thermoset resins by incorporating thermoplastic additives.
- Controlling the morphology of phase-separated structures is critical for tailoring resin properties.
- Understanding this phenomenon requires bridging chemical reaction scales with mesoscale polymer dynamics.
Purpose of the Study:
- To reproduce reaction-induced phase separation using advanced simulation techniques.
- To investigate the influence of various factors on phase-separation morphology.
- To link molecular-level simulations with macroscopic material properties like cure shrinkage, stiffness, and strain distribution.
Main Methods:
- Coupling dissipative particle dynamics (DPD) simulations with a reaction model to simulate curing.
- Determining thermoset resin curing properties via ab initio quantum chemical calculations.
- Calibrating DPD parameters using all-atom molecular dynamics simulations for intrinsic material property reflection.
Main Results:
- Simulations successfully reproduced reaction-induced phase separation, reflecting intrinsic material properties.
- Evaluated the impact of thermoplastic concentration, molecular weight, and curing conditions on morphology.
- Confirmed simulation consistency with experimental trends for cure shrinkage and stiffness.
- Visualized local strain fields, revealing inhomogeneous deformation due to differing resin stiffnesses.
Conclusions:
- The study provides a molecular-level understanding of how thermoplastic additives toughen thermoset resins through controlled phase separation.
- The simulation methodology enables accurate prediction of material properties based on fundamental chemical and physical principles.
- This approach facilitates the rational design of advanced polymer composites with enhanced mechanical performance.
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