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Published on: July 3, 2020
Curing and Molecular Dynamics Simulation of MXene/Phenolic Epoxy Composites with Different Amine Curing Agent Systems
Rui Cai1,2, Jinlong Zhao3, Naixin Lv1
1State Key Laboratory for Performance and Structure Safety of Petroleum Tubular Goods and Equipment Materials, CNPC Tubular Goods Research Institute, Xi'an 710077, China.
Adding MXene to phenolic epoxy composites accelerates curing and enhances the glass transition temperature (Tg). This improvement, observed with both 4,4-diaminodiphenyl sulfone (DDS) and dicyandiamine (DICY) curing agents, stems from restricted molecular movement, confirmed by simulations.
Area of Science:
- Materials Science
- Polymer Chemistry
- Nanocomposites
Background:
- Epoxy resins are widely used polymers requiring curing agents to form cross-linked networks.
- MXene nanomaterials offer potential for enhancing polymer properties.
- Understanding curing kinetics and thermal properties is crucial for material performance.
Purpose of the Study:
- To investigate the curing kinetics and glass transition temperature (Tg) of MXene/phenolic epoxy composites.
- To evaluate the influence of MXene content and different curing agents (DDS and DICY) on composite properties.
- To correlate experimental findings with mathematical modeling and molecular dynamics simulations.
Main Methods:
- Experimental characterization of MXene/phenolic epoxy composites.
- Mathematical modeling using the SB(m,n) two-parameter autocatalytic model.
- Molecular dynamics simulations to analyze Tg and free volume fraction (FFV).
Main Results:
- MXene/epoxy composites with both DDS and DICY curing agents followed the SB(m,n) model.
- MXene addition accelerated curing and increased Tg by approximately 20 K.
- Molecular dynamics simulations confirmed that MXene enhances Tg and FFV by restricting molecular motion.
Conclusions:
- MXene incorporation effectively modifies the curing behavior and thermal properties of phenolic epoxy composites.
- The observed improvements in Tg and FFV are attributed to MXene's ability to limit polymer chain mobility.
- Experimental and simulation results show good agreement, validating the proposed mechanisms.
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