Collapse and Stability of functionalized Carbon Nanotubes on Fe (1 0 0) Surface

Abstract

The collapse and stability of carbon nanotubes (CNTs) functionalized by corrosion inhibitor molecules on the Fe (1 0 0) surface were studied using molecular mechanics and molecular dynamics simulations. The results show that the pristine CNTs can approach and even collapse spontaneously onto the Fe surface due to the van der Waals force between them when the CNT diameter exceeds a certain threshold. To avoid collapse of the CNTs, they are randomly sidefunctionalized by three corrosion inhibitors. When the modification coverage exceeds 4.33%, these modified CNTs can basically maintain their cylindrical structures on the Fe surface. The CNTs, randomly modified by appropriate inhibitor groups, can maintain their cylindrical structure stably, giving them the potential to be used as nanocontainers for maintaining or transporting molecules, etc. Moreover, our findings have great practical significance, and CNTs modified by the organic inhibitor groups can be considered to be environmentally-friendly corrosion inhibitors, which can provide some guidance towards understanding corrosion resistance of CNT-inhibitor composites.

Radial collapse and physical mechanism of carbon nanotube with divacancy and 5-8-5 defects

“…[37][38][39][40] Moreover, it has been successfully used to study the mechanical properties and radial collapses of CNTs under hydrostatic pressure. [27][28][29][30][31][32]41,42] In the present paper, periodic boundary conditions are used in all systems, including intrinsic SWCNTs (10, 10) and (17, 0) and SWCNTs with divacancy and 5-8-5 defects with the same diameter and length of 25 Å. First, MM simulations are performed to find the thermal stable morphology and achieve a conformation with minimum potential energy for all SWCNTs.…”

“…After SWC-NTs collapse, the opposite walls of SWCNTs have almost entered into the strong-adhesive-binding region of the chemical bonds and the attractive vdW force exists between the opposite walls of the collapsed SWCNTs. [27,28,[30][31][32] The attractive vdW force between the opposite walls makes the total vdW energy of SWCNTs decrease. For SWCNT (10,10), the vdW energy variation is less than that of the internal energy, which shows that upon unloading the attractive vdW force is not large enough to stabilize the collapse state of SWCNT, and therefore SWCNT (10,10) can return to the origin state.…”

“…As is well known, molecular mechanics (MM) and molecular dynamics (MD) simulations can be employed for simulating the plastic behavior. [27][28][29][30][31][32] In this paper, by employing MM and MD simulations, we study the effects of divacancy and 5-8-5 defects on the collapse pressure (P c ) of single-walled CNTs (SWCNTs). We also propose a method to estimate P c of defective SWCNTs.…”

Experimental and DFT studies of carbon nanotubes covalently functionalized with an imidazole derivative for electrochemical stability and green corrosion inhibition as a barrier layer on the nickel alloy surface in a sulphuric acidic medium

“…Corrosion current densities increased, due to the alloy having undergone corrosion. [35][36][37][38] Corrosion potential decreased, due to cathodic hydrogen evolution, and indicating that anodic alloy dissolution increased. The 4,5-DPM-functionalized CNT carbon-coated nickel alloy corrosion current densities decreased and corrosion potential increased due to strong physisorption of the 4,5-DPMfunctionalized CNT on the alloy surface.…”

Influence of filling atoms on radial collapse and elasticity of carbon nanotubes under hydrostatic pressure

“…In addition to the axial buckling behaviors, the radial mechanical properties of CNTs are also significant. At present, the radial deformation of CNTs and CNTs filled with fullerene has been investigated comprehensively [26][27][28][29][30][31]. It is demonstrated that CNT filled with fullerenes presents an inhomogenous filling at the molecular scale, which should introduce strain inhomogeneity and lead to structural changes at lower pressures.…”