We investigate thermal transport in water/carbon nanotube (CNT) composite systems using molecular dynamics simulations. Carbon-carbon interactions are modeled using the second-generation REBO potential, water-water interactions are modeled using the TIP4P potential, and carbon-water interactions are modeled using a Lennard-Jones potential. The thermal conductivities of empty and water-filled CNTs with diameters between 0.83 nm and 1.66 nm are predicted using molecular dynamics simulation and a direct application of the Fourier law. For empty CNTs, the thermal conductivity decreases with increasing CNT diameter. As the CNT length approaches 1 micron, a length-independent thermal conductivity is obtained, indicative of diffusive phonon transport. When the CNTs are filled with water, the thermal conductivity decreases compared to the empty CNTs and transitions to diffusive phonon transport at shorter lengths. To understand this behavior, we calculate the spectral energy density of the empty and water-filled CNTs and calculate the mode-specific group velocities, relaxation times, and thermal conductivity. For the empty 1.10 nm diameter CNT, we show that the acoustic phonon modes account for 65 percent of the total thermal conductivity. This behavior is attributed to their long mean-free paths. When the CNT is filled with water, interactions with the water molecules shorten the acoustic mode mean-free path and lower the overall CNT thermal conductivity.
- Nanotechnology Institute
Coupling Between Phonons and Fluid Particles in Water/Carbon Nanotube Systems
McGaughey, AJH, Thomas, JA, Turney, J, & Iutzi, RM. "Coupling Between Phonons and Fluid Particles in Water/Carbon Nanotube Systems." Proceedings of the ASME 2009 Second International Conference on Micro/Nanoscale Heat and Mass Transfer. ASME 2009 Second International Conference on Micro/Nanoscale Heat and Mass Transfer, Volume 3. Shanghai, China. December 18–21, 2009. pp. 215-224. ASME. https://doi.org/10.1115/MNHMT2009-18305
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