Mechanistic Study on Interface Improvement of Thermal Conductivity and Leakage Prevention for ODA‐Based Functionalized CNT Composite Phase Change Materials

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Abstract Research on how interface issues affect the thermal conductivity and leakage resistance of composite phase change materials (CPCMs) is limited. Therefore, this study introduces different functional groups into CPCMs to explore their impact on leakage resistance and thermal conductivity, along with the underlying mechanisms. Octadecylamine (ODA) is selected as the phase change materials (PCM), polyurethane (PU) as the matrix, and single‐walled carbon nanotubes (CNTs) as the thermal filler. Molecular dynamics (MD) simulations are adopted to construct hydroxyl, amino, and carboxyl‐functionalized ODA/CNTs/PU composite systems. The effect of modified functional groups on the interface of the composite is analyzed using interfacial binding energy ( E binding ) and mean square displacement (MSD). Then, the thermal conductivity and phonon vibration power spectrum (PVPS) of the composite system are studied to explore the intrinsic relationship between the thermal conductivity of the composite and the functional groups. The results showed that the functionalized CNTs in the ODA/CNTs/PU system can play an excellent “adhesion” effect. After heating, the ODA/CNT‐OH/PU system showed improved interfacial properties, with the lowest MSD curve and the best leakage prevention performance. At 298 K, the thermal conductivity of the ODA/CNT‐OH/PU system reaches ≈0.62 W m −1 K −1 , which is a 167.4% increase compared to the pure ODA system.

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