Study of the Dynamic Behavior of Boron Nitride Nanotube (BNNT) and Triton Surfactant Complexes Using Molecular Dynamics Simulations
In this study, we used a molecular dynamics (MD) simulation approach to probe the characteristics and behaviors of the boron nitride nanotubes (BNNTs) with p-(1,1,3,3-tetramethylbutyl)-phenyl ether (Triton X-100) surfactant. Quantum partial charges of BNNT-surfactant composites were determined by density functional theory (DFT) calculations and then included in MD simulations. The interaction energy between nanotubes and surfactant molecules was computed, and the morphology of surfactant stacked onto the surface of the nanotubes was investigated based on the radius of gyration. So we assessed nanotubes in different temperatures (250, 300, 350, 400, 450 and 500) K, according as the result of our simulations showed; that the strong intermolecular interaction between BNNTs and Triton X-100 (TX100) surfactant that cannot be influenced by the temperature in the rage we reported. We assessed the various diameters of nanotubes, to examine the interaction between TX100 and nanotubes, our simulation showed that, with an increase in nanotubes diameter, the interaction energy is increased. Furthermore, the comparison of our results for BNNT-surfactant composites with those of the similar carbon nanotube CNT-surfactant composites disclose that the BNNT-surfactant interactions are much stronger, which is the most significant result of this process. This finding is also in good agreement with recent experimental observations. The higher values of interaction energy of BNNT-surfactant composites suggest that the BNNTs could be more efficient nanofillers than the CNTs for nanocomposite reinforcement applications.
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Document Type: Research Article
Publication date: May 1, 2014
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