Molecular Dynamics Simulation of Thermal Conductivity of Al2O3/PDMS Composites

doi:10.6023/A21030098

Abstract

Molecular dynamics simulation was carried out to study the heat transfer behavior of the Al₂O₃/polydimethyl- siloxane (PDMS) composites, through analyzing the thermal conductivity, temperature gradient and the thermal conductivity enhancement, we discussed the effect of the radius and volume content on the thermal conductivity of Al₂O₃/PDMS composites. The results show that the thermal conductivity of the Al₂O₃/PDMS composites decreases first and then increases. Besides, when the particle radius is 5 nm, the thermal conductivity of Al₂O₃/PDMS composites attains the largest, which is higher than that with same volume content. In addition, by investigating the temperature and structure changes during the heat transfer behavior, we also found that the heat transfer of Al₂O₃/PDMS composites with smaller Al₂O₃fillers is mainly conducted in the form of phonons, the main influence factors that determine the thermal conductivity are heat capacity c, average velocity v and average free path l. Meanwhile, when the volume content is 15%, the conduction chains occur, the thermal can transfer successfully through the conduction chains formed by the Al₂O₃ composites, which is beneficial to the increases of the thermal conductivity. We also observed the change of the structure and surface meshes of the Al₂O₃/PDMS composites with the increasing of the volume content. The Al₂O₃ fillers increase, PDMS chains distribute separately, and the pore structure increases, promoting the rigidity of the molecules. Moreover, when the volume content is 15%, the PDMS chains are wrapped around the Al₂O₃ fillers, forming a PDMS-Al₂O₃ composite conductor, which enhances the synergistic effect of heat transfer, further explaining the conclusion that the Al₂O₃/PDMS composites with higher volume content has higher heat conduction. The whole system has similar change in the structure: i) with the increasing of the filler radius, the strip structure decreases, and the sphere structure increases. ii) the viewing of the partial enlarged drawing leads to the idea that the contribution of Al₂O₃ fillers to the conduction path increases with the increasing of the radius. iii) when the fillers are small, the distribution is more dispersed.

Key words: molecular dynamics simulation, thermal conductivity, polydimethylsiloxane, Al₂O₃ fillers, composites, thermal interface materials

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Yingzhe Du, Heng Zhang, Shiling Yuan. Molecular Dynamics Simulation of Thermal Conductivity of Al₂O₃/PDMS Composites[J]. Acta Chimica Sinica, 2021, 79(6): 787-793.

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Fig. & Tab. 10

Figure 1. Molecular structures of Al2O3 particles and Al2O3/PDMS composites. (a) Al2O3 fillers, (b) initial structure. Red represents oxygen atoms, gray represents aluminum atoms, purple represents PDMS skeleton, yellow represents Al2O3 particles

Particle radii/nm	Al₂O₃ loading (volume content/%)
5	5	10	15	20
7	5	10	15	20

Table 1. The size and volume content (%) of Al2O3 filler

Figure 2. The changes in the thermal properties with different filler volume contents. (a) Thermal conductivity. (b) TCE

Figure 3. The thermal conductivity of Al2O3/PDMS composites with different particle radius

Figure 4. The temperature distribution and particle type in z-direction of Al2O3/PDMS composites and PDMS. (a) pure PDMS. (b) Al2O3/PDMS composites

Figure 5. The temperature changes of the Al2O3 fillers during the thermal conduction. (a) 5 nm, (b) 7 nm

Figure 6. The formation of the conduction chains formed by Al2O3 fillers of radius 5 nm with different volume contents

Figure 7. The structure change of the Al2O3/PDMS composites with the increasing of the volume content

Figure 8. The surface meshes of the Al2O3/PDMS composites and partial enlarged drawing

Figure 9. The dynamics process analysis of PDMS chains. (a) PDMS chains wrapped around Al2O3 fillers, (b) individual PDMS chains. Light purple represents PDMS skeleton, red represents oxygen atoms, deep purple represents aluminum atoms

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Al₂O₃/PDMS复合材料热传导的分子动力学模拟

Molecular Dynamics Simulation of Thermal Conductivity of Al₂O₃/PDMS Composites

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Al2O3/PDMS复合材料热传导的分子动力学模拟