A novel intermolecular potential to describe the interaction between the azide anion and carbon nanotubes

Abstract

In this contribution we propose a novel and accurate intermolecular potential that can be used for the simulation of the azide anion confined inside carbon nanotubes of arbitrary size. The peculiarity of our approach is to include an explicit term, modeling the induction attractive contributions from the negatively charged azide ion, that can be generalized to other ions confined in carbon nanotubes of different size and length. Through a series of accurate DLPNO-CCSD(T) calculations, we show that this potential reproduces the ab initio interaction energy to within a few kcal/mol. The potential is implemented in a molecular dynamics program, with which we carried out illustrative simulations to demonstrate the effectiveness of our approach. At last, the guidelines provided by this investigation can be applied to build up force fields for many neutral/ionic molecular species confined within carbon

Development of accurate potentials for the physisorption of water on graphene

“…𝑈 &'( is again represented through ILJ potentials, while the induction potential is modeled as the interaction between the electric field created by the point charges in water and the dipole induced by them on the graphene models 32 :…”

“…In particular, electrostatic contributions are represented by simple Coulombic sums of point charges while Improved Lennard-Jones (ILJ) potentials 31 are used for van der Waals terms. Besides, induction terms are added to improve the description between graphene models and water 32 , while specific three-body terms are also included in the water-water interaction potential 33 . Additionally, the obtained results are checked against high level CCSD(T) calculations to ensure the validity of the determined interaction energies.…”

Vibration Analysis of Fluid Conveying Carbon Nanotubes Based on Nonlocal Timoshenko Beam Theory by Spectral Element Method

“…Taking the pairs of the discrete Fourier transform (Equation (8)) of η and ϕ back into Equations (6) and 7, the partial differential equations in the time domain can be transformed into ordinary differential equations in the frequency domain:…”

“…Accordingly, N needs to satisfy N = 2 n and n is a positive integer, τ r is the discrete dimensionless time, and i is an imaginary unit. Substituting Equation 8into Equations (6) and 7, one can get the ordinary differential equations with respect toη n andφ n . Since these equations must be satisfied at every discrete frequency point, the subscript n can be omitted, and Equations (6) and 7become…”

“…A deep understanding of the mechanical behavior of CNTs leads to wider applications [3,4]. In general, a molecular dynamics simulation and experimental methods are usually adopted to predict the mechanical behavior of a CNT [5][6][7]. Since the experiments at the nanoscale level are difficult to conduct [8] and have high computational cost, the molecular dynamics simulation method is more often used to deal with small-size atomic systems.…”