Mathematical model for the encapsulation of Alanine amino acid inside a single-walled carbon nanotube
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Mathematical model for the encapsulation of Alanine amino acid inside a single‑walled carbon nanotube Hakim Al Garalleh1,2 · Mazen Garaleh1,3 · Ghassan Alabadleh2 Received: 31 October 2018 / Revised: 25 January 2019 / Accepted: 28 January 2019 © Springer Science+Business Media, LLC, part of Springer Nature 2019
Abstract Carbon nanotubes play a significant role in facilitating and controlling the transportation of drugs and bio-molecules through their internal and external surfaces. Carbon nanotubes are also selective nano-devices because of their outstanding properties and huge potential use in many bio-medical and drug delivery applications. The proposed model aims to investigate the encapsulation of Alanine molecule inside a single-walled carbon nanotube, and to determine the minimum energy which is arising from the Alanine interacting with single-walled carbon nanotubes with variant radii r. We consider two possible structures as models of Alanine molecule which are a spherical shell as a continuum configuration and discrete configuration modelled as comprising three components: the linear molecule, cylindrical group, and CH3 molecule as a sphere, all interacting with infinite cylindrical single-walled carbon nanotube. The adsorption of Alanine amino acid and magnitude of total energy for each orientation calculated based on the nanotube radius r and the orientation angle 𝜙 which the amino acid makes with central axis of the cylindrical nanotube. Our results indicate that the Alanine molecule encapsulated inside the nanotubes of radius greater than 3.75 Å, which are in excellent agreement with recent findings. Keywords Carbon nanotube (CNT) · Alanine amino acid (ALA) · Encapsulation · Potential energy · Van der Waals Force and Lennard-Jones potential
1 Introduction The area of nanotechnology and nanoscience has witnessed unexpected growth of researches and applications which aim to design and enhance new nano-devices by manipulating in their nano-scales size, unique features and distinct properties. These engineered nano-devices are very important and preferable tools, such as carbon nanotubes (CNTs), nanobuds and fullerene derivatives which can be used as carriers in the diseases diagnosis and treatment (Duncan 2003; Ferrari 2005). The debut of CNTs has initially generated * Hakim Al Garalleh [email protected] 1
Department of Mathematical Science, College of Engineering, University of Business and TechnologyDahban, Jeddah 21361, Saudi Arabia
2
School of Statistics and Applied Mathematics, College of Informatic System, University of Wollongong, Wollongong, NSW 2500, Australia
3
Department of Applied Chemistry, Faculty of Science, Tafila Technical University, Tafila, Jordan
much interest in their potential applications in designing life sciences since its discovery (Lin et al. 2004). The usefulness of nano-particles in medicinal applications, especially in drug delivery and disease therapy has spread rapidly (De Jong and Borm 2008). Their distinct properties have motivated scientists to inve
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