Molecular Dynamics Simulation of Interfacial Thermal Resistance of Nanofins

In this study molecular dynamic (MD) simulations are performed to study the interfacial thermal resistance between a nanofin and a working fluid. A (5, 5) carbon nanotube (CNT) of diameter 6.78 Å and various lengths are immersed in different fluids in these analyses. For this simulation the total numbers of the fluid molecules, and the breath and the height of the cell are kept constant. In these simulations, the nanotube is placed at the centre of the cell and the matrix molecules surround the nanotube. Periodic boundary conditions are applied in all the directions. So the system under consideration is array of long nanotubes aligned in the horizontal direction. Simulation procedure consists of first minimizing the system. During the minimization the system is allowed to relax. During the simulations, nanotube and water molecules are allowed to move but the cell size remains constant. After minimization, NVT process is performed for 10ps to scale the velocities so that the average temperature of the cell is 300K. After the ensemble is equilibrated to the base temperature of 300K, the temperature of the nanotube is raised to 750K, by scaling the velocities of the carbon atoms. In the next step the system is allowed to relax under constant energy. This is done by performing the NVE equilibration for 10ps. The difference in the temperature of the carbon nanotube and the matrix is then calculated and plotted against the equilibration time. For the all three matrix, the temperature decreases exponentially with time as predicted by various researchers in the literature. From the graphs the interfacial resistance for water, ethyl alcohol and 1-Hexene is found to be 7.76×10-8, 6.76×10-8 and 35.1×10-8 W/m2K. The value of interfacial resistance for water is consistent with results in the literature.