Torsional Characteristics of SingleWalled Carbon Nanotube with Water Interactions by Using Molecular Dynamics Simulation

Abstract

Abstract:The torsional characteristics of single walled carbon nanotube (SWCNT) with water interactions are studied in this work using molecular dynamics simulation method. The torsional properties of carbon nanotubes (CNTs) in a hydrodynamic environment such as water are critical for its key role in determining the lifetime and stability of CNT based nano-fluidic devices. The effect of chirality, defects and the density of water encapsulation is studied by subjecting the SWCNT to torsion. The findings show that the torsional strength of SWCNT decreases due to interaction of water molecules and presence of defects in the SWCNT. Additionally, for the case of water molecules encapsulated inside SWCNT, the torsional response depends on the density of packing of water molecules. Our findings and conclusions obtained from this paper is expected to further compliment the potential applications of CNTs as promising candidates for applications in nano-biological and nano-fluidic devices.

Solvent- and Wavelength-Dependent Photoluminescence Relaxation Dynamics of Carbon Nanotube sp3 Defect States

“…The complex dielectric function of the solvent, at the frequency corresponding to the energy of the transition, is ϵ s = ϵ s ′ + i ϵ s ″. The following parameters are assumed: the characteristic value of the trapped exciton transition dipole is d = 38 D (Table S2, Supporting Information), and the solvation radius is R s ≈ 0.7 nm. , The real part of the dielectric function for H 2 O and D 2 O at optical frequencies is almost identical (ϵ s ′ = ϵ H 2 O ′ = ϵ D 2 O ≈ 1.75 at λ = 1160 nm) and is only weakly wavelength-dependent . The absorption coefficient for H 2 O and D 2 O at λ = 1160 nm are α H 2 O ≈ 1.152 cm –1 and α D 2 O ≈ 0.017 cm –1 (Figure b).…”

Enhanced torsional stability of carbon nanotubes with tensile pre-strain

“…While CNTs have high rigidity along their tensile direction, they are compliant in their radial direction due to tubular shape [41][42][43][44][45][46] and the absence of inner materials. Therefore, the failure behavior of CNTs under loads such as torsional moments reveals instability (or buckling) as illustrated in Fig.…”

Transport Phenomena in Nano/Molecular Confinements

“…There is also a wide range of parametric studies about other relevant factors, for example, CNT diameter, ,− chirality, − and charge, ,,, which have helped further clarify the role of these parameters in water transport through CNTs. Similar parametric studies have also been conducted in MD simulations to investigate the influence of the surface effects on the nanoconfined liquid not restricted to those in CNTs. , For example, Dai et al .…”