Molecular Dynamics Simulation of the Effects of the Carbon-Water Interaction Parameters on the Nanofluidic Energy Absorption System

SH Ganjiani and AH Nezhad, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 11864-11870 (2016).

DOI: 10.1021/acs.jpcc.6b00421

In this paper, the effects of the energy (epsilon) and distance (a) parameters of Lennard-Jones potential in carbon water interaction on the nanofluidic energy absorption system are investigated using molecular dynamics simulation. These parameters show the strength of the interactions between carbon nanotube (CNT) and water. For this purpose, six values for each of e and a used in the previous works are considered. The results show that the hydrophobic intensity of CNT is decreased by increasing each of the interaction parameters. The CNT surface at (epsilon = 0.0599 kcal/mol and epsilon = 0.06461 kcal/mol) and epsilon = 0.1349 kcal/mol, at all sigma's, is obtained as hydrophobic and hydrophilic, respectively. For e between 0.06461 and 0.1349 kcal/mol, the CNT surface is changed from hydrophobic to hydrophilic by increasing a from 3.126 to 3.835 A. When CNT surface is hydrophobic, contact angle, infiltration pressure, and absorbed energy is reduced by increasing

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