Interfacial thermal resistance between nanoconfined water and silicon: Impact of temperature and silicon phase

• Published in: Surfaces and interfaces 2022-10, Vol.33, p.102188, Article 102188
• Main Authors: Gonçalves, William, Isaiev, Mykola, Lacroix, David, Gomès, Séverine, Termentzidis, Konstantinos
• Format: Article
• Language: English
• Subjects: Kapitza resistance; Molecular simulations; Nanoscale heat transfer; Physics; Silicon
• ISSN: 2468-0230; 2468-0230
• DOI: 10.1016/j.surfin.2022.102188

Molecular dynamics simulations are used to investigate the interfacial thermal resistance (Kapitza resistance) between crystalline or amorphous silicon and nanoconfined water at nanoscale. The simulations are performed under various conditions such as: different silicon phases (crystalline or amorphous), various water slab thicknesses, average system temperature and temperature difference between the thermostats. The results indicate that the Kapitza resistance is larger between crystalline silicon slabs and water (≈1.2 10−8 K m2 W−1) than between amorphous silicon slabs and water (≈0.7 10−8 K m2 W−1), which can be interpreted as a density effect using the acoustic mismatch model. We have not observed significant size effects related to the water slab thickness on the Kapitza resistance nor on the thermal conductivity of the nanoconfined water. Furthermore, the interfacial thermal resistance is linearly impacted by temperature unless the temperature difference between the thermostats is larger than 50 K. The presented results provide new insights in nano heat transfer in presence of a solid/liquid interface.