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Molecular Dynamics of Fatty Acid Interacting with Carbon Nanotube as Selective Device

Authors: David L. Azevedo, Jordan Del Nero

Abstract:

In this paper we study a system composed by carbon nanotube (CNT) and bundle of carbon nanotube (BuCNT) interacting with a specific fatty acid as molecular probe. Full system is represented by open nanotube (or nanotubes) and the linoleic acid (LA) relaxing due the interaction with CNT and BuCNT. The LA has in his form an asymmetric shape with COOH termination provoking a close BuCNT interaction mainly by van der Waals force field. The simulations were performed by classical molecular dynamics with standard parameterizations. Our results show that these BuCNT and CNT are dynamically stable and it shows a preferential interaction position with LA resulting in three features: (i) when the LA is interacting with CNT and BuCNT (including both termination, CH2 or COOH), the LA is repelled; (ii) when the LA terminated with CH2 is closer to open extremity of BuCNT, the LA is also repelled by the interaction between them; and (iii) when the LA terminated with COOH is closer to open extremity of BuCNT, the LA is encapsulated by the BuCNT. These simulations are part of a more extensive work on searching efficient selective molecular devices and could be useful to reach this goal.

Keywords: Carbon Nanotube, Linoleic Acid, MolecularDynamics.

Digital Object Identifier (DOI): doi.org/10.5281/zenodo.1058383

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[14] See at the following homepage for snapshot movies, in AVI format, of simulations discussed in this work. The zipped file is reachable at (http://www.ufpa.br/jordan/ movies-CNT-LA.rar).
[15] The files cnt10-10-alin-C.avi, cnt10-10-alin-O.avi, cnt8-0-alin-C.avi, cnt8-0-alin-O.avi, bun10-10-alin-C.avi, bun10-10-alin-O.avi, are the simulations presented in Figure 1, 2, 3(left), 3(right), 4, and 5, respectively.