Atomistic insights into the heat conductance across the interfaces between erythritol and different metals: A non-equilibrium molecular dynamics study

Biao Feng, Jia Liu, Yi Zeng, Li-Wu Fan

Research output: Contribution to journalArticlepeer-review

1 Scopus Citations

Abstract

The heat conductance across the interface between a phase change material (PCM) and the metal shell is important for thermal design of latent heat storage systems. Non-equilibrium molecular dynamics simulations were carried out in this work to unravel, at the atomistic level, the interfacial heat conductance mechanisms between erythritol (the most promising medium-temperature polyol PCM) and two different metals (i.e., copper and aluminum). The interfacial contact ratio was introduced as a parameter to represent different contact conditions at the interfaces, for example, different surface roughness levels of the metals. It was found that with the increase of interfacial contact ratio, the temperature difference between the erythritol/metal interfaces decreases, whereas the interfacial heat transfer coefficient increases gradually. At the perfect contact condition, i.e., the interfacial contact ratio reaches 100%, the interfacial heat transfer coefficients across the erythritol/Cu and erythritol/Al interfaces were predicted to be 398 ± 26 MW/m2K and 544 ± 11 MW/m2K, respectively. The interfacial heat conductance of erythritol/Al is better than that of erythritol/Cu. The mismatch of atomic spectral density across the interfaces between erythritol and the two metals was analyzed and distinguished. These results could guide the selection of packaging materials and the thermal design of erythritol-based latent heat storage systems.

Original languageAmerican English
Article number102599
Number of pages11
JournalCase Studies in Thermal Engineering
Volume41
DOIs
StatePublished - 2023

Bibliographical note

Publisher Copyright:
© 2022 The Authors.

NREL Publication Number

  • NREL/JA-5500-84941

Keywords

  • Interfacial contact ratio
  • Interfacial heat conductance
  • Lattice vibrations
  • Molecular dynamics
  • Polyol phase change material

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