Nanoconfinement Effects on the Kapitza Resistance at Water-CNT Interfaces
| Autor: | Sridhar Kumar Kannam, Sobin Alosious, Billy D. Todd, Sarith P. Sathian |
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| Rok vydání: | 2021 |
| Předmět: |
Work (thermodynamics)
Nanotube Materials science Graphene Flow (psychology) 02 engineering and technology Surfaces and Interfaces 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences law.invention Condensed Matter::Materials Science Molecular dynamics Planar Chemical physics law Electrochemistry Molecule Interfacial thermal resistance General Materials Science 0210 nano-technology Spectroscopy |
| Zdroj: | Langmuir : the ACS journal of surfaces and colloids. 37(7) |
| ISSN: | 1520-5827 |
| Popis: | The Kapitza resistance (Rk) at the water-carbon nanotube (CNT) interface, with water on the inside of the nanotube, was investigated using molecular dynamics simulations. We propose a new equilibrium molecular dynamics (EMD) method, also valid in the weak flow regime, to determine the Kapitza resistance in a cylindrical nanoconfinement system where nonequilibrium molecular dynamics (NEMD) methods are not suitable. The proposed method is independent of the correlation time compared to Green-Kubo-based methods, which only work in short correlation time intervals. Rk between the CNT and the confined water strongly depends on the diameter of the nanotube and is found to decrease with an increase in the CNT diameter, the opposite to what is reported in the literature when water is on the outside of the nanotube. Rk is furthermore found to converge to the planar graphene surface value as the number of water molecules per unit surface area approaches the value in the graphene surface and a higher overlap of the vibrational spectrum. A slight increase in Rk with the addition of the number of CNT walls was observed, whereas the chirality and flow do not have any impact. |
| Databáze: | OpenAIRE |
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