WASET
	%0 Journal Article
	%A David L. Azevedo and  Jordan Del Nero
	%D 2010
	%J International Journal of Chemical and Molecular Engineering
	%B World Academy of Science, Engineering and Technology
	%I Open Science Index 44, 2010
	%T Molecular Dynamics of Fatty Acid Interacting with Carbon Nanotube as Selective Device
	%U https://publications.waset.org/pdf/3042
	%V 44
	%X 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.
	%P 474 - 477