Analogous Diamondene Nanotube Structure Prediction Based on Molecular Dynamics and First-Principle Calculations

Abstract

A concentric twin tube (CTT) can be built by placing a carbon nanotube (CNT) in another identical CNT. Different from diamondene nanotubes, a stable CTT has no inter-shell covalent bond. As a prestressed double-walled nanotube, CTT has a lower structural stability at a finite temperature. According to the molecular dynamics and first-principle calculations, (a) CTTs have three types of relaxed configurations. In a type III CTT, the inner tube buckles to produce a V-shaped cross-section, and the outer tube may be convex or concave. (b) The minimal radii of relaxed zigzag and armchair CTTs with concave outer tubes were found. (c) After relaxation, the circumferences and areas of the two tubes in a type III CTT are different from those of the corresponding ideal CNT. The area change rate (A-CR) and circumference change rate (C-CR) of the outer tube are the first-order Gaussian function of the radius of the ideal CNT (which forms the CTT), and tends to be 73.3% of A-CR or 95.3% of C-CR, respectively. For the inner tube of a CTT, the A-CR is between 29.3% and 37.0%, and the C-CR is close to 95.8%. (d) The temperature slightly influences the findings given above.

Ion Separation Together with Water Purification via a New Type of Nanotube: A Molecular Dynamics Study

“…The concentric twin tube can be fabricated by inserting a CNT into another identical CNT (twin tube). A relaxed CTT has three subchannels [ 45 , 46 ], which are suitable for the transfer of positive and negative aqua ions and water, respectively. The molecular dynamics simulation approach is adopted to look into the physical properties of the new nanochannel model.…”