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Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Thermal enhancement of graphene/polyethylene glycol (PEG) by interfacial crosslinking modification
T2 - molecular dynamics simulation
AU - Wu, X.
AU - Liu, M.
AU - Du, Y.
PY - 2025/5/23
Y1 - 2025/5/23
N2 - Polyethylene glycol (PEG) phase change materials (PCMs) are widely used in energy storage applications due to their excellent thermal properties. This study investigates, at the molecular level, the effects of graphene (GN) functionalization and the number of graphene layers on the interfacial thermal conductivity of composite phase change materials (CPCM) using the velocity rescaling method. By calculating the phonon density of states (PDOS), the study elucidates the mechanism through which functional groups enhance the interfacial thermal conductivity of GN/PEG composites. Additionally, the radial distribution function of carbon atoms in graphene with varying numbers of layers and PEG is analyzed. Finally, the thermal conductivity of the composite material is predicted using the effective medium theory. The results show that crosslinking modification significantly improves the thermal conductivity of the composite material, with -C7H15GN demonstrating the most notable enhancement in the GN/PEG interfacial thermal conductivity. When the filler volume fraction is 15 %, the thermal conductivities of the graphene based CPCM achieves 6.17 W/(m·K) or more, which is 643 % higher than the corresponding values of composite phase change materials with 1 % volume fraction of graphene.
AB - Polyethylene glycol (PEG) phase change materials (PCMs) are widely used in energy storage applications due to their excellent thermal properties. This study investigates, at the molecular level, the effects of graphene (GN) functionalization and the number of graphene layers on the interfacial thermal conductivity of composite phase change materials (CPCM) using the velocity rescaling method. By calculating the phonon density of states (PDOS), the study elucidates the mechanism through which functional groups enhance the interfacial thermal conductivity of GN/PEG composites. Additionally, the radial distribution function of carbon atoms in graphene with varying numbers of layers and PEG is analyzed. Finally, the thermal conductivity of the composite material is predicted using the effective medium theory. The results show that crosslinking modification significantly improves the thermal conductivity of the composite material, with -C7H15GN demonstrating the most notable enhancement in the GN/PEG interfacial thermal conductivity. When the filler volume fraction is 15 %, the thermal conductivities of the graphene based CPCM achieves 6.17 W/(m·K) or more, which is 643 % higher than the corresponding values of composite phase change materials with 1 % volume fraction of graphene.
U2 - 10.1016/j.est.2025.117169
DO - 10.1016/j.est.2025.117169
M3 - Journal article
VL - 127
JO - Journal of Energy Storage
JF - Journal of Energy Storage
SN - 2352-152X
M1 - 117169
ER -