Publicou 18 edições por ano
ISSN Imprimir: 1064-2285
ISSN On-line: 2162-6561
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THERMAL CONDUCTIVITY OF NAFION MOLECULAR CHAIN BASED ON FIRST-PRINCIPLE CALCULATION
RESUMO
The thermal conductance in Nafion molecular chain is investigated by VASP, Phonopy, and ShengBTE based on the first-principle calculation. By using the mechanical structural analysis and chemical bond analysis of crystal orbital overlap population, the strength of carbon-carbon bond, carbon-oxygen bond, and carbon-sulfur bond is discussed. Combined with the pDOS (phonon density of state) analysis, we have determined that the backbone linked by carbon-carbon bonds is always the main route of phonon transport in the Nafion molecular chain, and the branches with sulfonate ions also play a non-negligible phonon transfer role in the local molecular chains. The results of thermal conductivity calculation prove the above analysis that the thermal conductivity of the Nafion molecular chain is much higher than that of the bulk/ membrane, but still at a lower level [< 7 W/(m·K)]. The relationship between the structure and thermal conductivity is further discussed by comparing the Nafion structure and exemplary two-dimensional material structure (silicene and 12C/13C graphene superlattice).
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