Effects of doping, Stone Wales and vacancy defects on thermal conductivity of single-wall carbon nanotubes

The thermal conductivity of carbon nanotubes with certain defects （doping, Stone-Wales, and vacancy） is investigated by using the non-equilibrium molecular dynamics method. The defective carbon nanotubes （CNTs） are compared with perfect tubes. The influences of type and concentration of the defect, length, diameter, and chirality of the tube, and the ambient temperature are taken into consideration. It is demonstrated that defects result in a dramatic reduction of thermal conductivity. Doping and Stone-Wales （SW） defects have greater effect on armchair tubes, while vacancy affects the zigzag ones more. Thermal conductivity of the nanotubes increases, reaches a peak, and then decreases with increasing temperature. The temperature at which the thermal conductivity peak occurs is dependent on the defect type. Different from SW or vacancy tubes, doped tubes are similar to the perfect ones with a sharp peak at the same temperature. Thermal conductivity goes up when the tube length grows or diameter declines. It seems that the length of thermal conductivity convergence for SW tubes is much shorter than perfect or vacancy ones. The SW or vacancy tubes are less sensitive to the diameter change, compared with perfect ones.

A CONTINUUM MODEL FOR AXIAL-STRAIN-INDUCED TORSION IN SINGLE-WALL CARBON NANOTUBES

Using the atomistic-based finite-deformation shell theory, we analytically investigate the coupling between the axial deformation and the torsion in single-wall carbon nanotubes. We find that the axial-strain-induced torsion（ASIT） response is limited only to chiral nanotubes. This response is affected by chiralities and radii of carbon nanotubes. Our results are similar to that of molecular dynamic simulations reported in the literatures.

Material and structural instabilities of single-wall carbon nanotubes

The nonlinear atomistic interactions usually involve softening behavior. Instability resulting directly from this softening are called the material instability, while those unrelated to this softening are called the structural instability. We use the finite-deformation shell theory based on the interatomic potential to show that the tension instability of single-wall carbon nanotubes is the material instability, while the compression and torsion instabilities are structural instability.

Simple Method for Preparing Glucose Biosensor Based on Glucose Oxidase in Nanocomposite Material of Single-Wall Carbon Nanotubes/Ionic Liquid

Based on electric conductivity and wide potential window of ionic liquid (IL) and electric property of single-wall car- bon nanotubes (SWCNTs), composite material of IL-SWCNTs was prepared, glucose sensor was built with this mate-rial for immobilizing glucose oxidase (GOx). It showed good response, sensitivity and stability for long time for glu-cose detection. Linear range for the detection of glucose was from 0.5 × 10–6 M to 12 × 10–6 M while detection limit was 6.26 × 10–8 M (S/N = 3).

Hexagon-Islands Density and Size Distribution on Growing Single-Walled Carbon Nanotubes in the Kinetic 5-Vertex Model

A kinetic 5-vertex model is used to investigate hexagon-islands formation on growing single-walled carbon nanotubes (SWCNT). In the model, carbon atoms adsorption and migration processes on the SWCNT edge are considered. These two dynamic processes are assumed to be mutually independent as well as mutually dependent as far as the whole growth of the nanotube is concerned. Key physical parameters of the model are the growth time t, the diffusion length Γ defined as the ratio of the diffusion rate D to the carbon atomic flux F and the SWCNT chiral angle. The kinetic equation that describes the nanotube edge dynamics is solved using kinetic Monte Carlo simulations with the Bortz, Kalos and Lebowitz update algorithm. The behaviors of islands density and size distribution are investigated within the growth parameters’ space. Our study revealed key mechanisms that enable the formation of a new ring of hexagons at the SWCNT edge. The growth occurs either by pre-existing steps propagation or by hexagon-islands growth and coalescence on terraces located between dislocation steps, depending on values of model parameters. This should offer a road map for edge design in nanotubes production. We also found that in appropriate growth conditions, the islands density follows Gaussian and generalized Wigner distributions whereas their size distribution at a given growth time shows a decreasing exponential trend.

Effects of aggregate size distribution and carbon nanotubes on the mechanical properties of cemented gangue backfill samples under true triaxial compression

The mechanical behavior of cemented gangue backfill materials(CGBMs)is closely related to particle size distribution(PSD)of aggregates and properties of cementitious materials.Consequently,the true triaxial compression tests,CT scanning,SEM,and EDS tests were conducted on cemented gangue backfill samples(CGBSs)with various carbon nanotube concentrations(P_(CNT))that satisfied fractal theory for the PSD of aggregates.The mechanical properties,energy dissipations,and failure mechanisms of the CGBSs under true triaxial compression were systematically analyzed.The results indicate that appropriate carbon nanotubes(CNTs)effectively enhance the mechanical properties and energy dissipations of CGBSs through micropore filling and microcrack bridging,and the optimal effect appears at P_(CNT)of 0.08wt%.Taking PSD fractal dimension(D)of 2.500 as an example,compared to that of CGBS without CNT,the peak strength(σ_(p)),axial peak strain(ε_(1,p)),elastic strain energy(Ue),and dissipated energy(U_(d))increased by 12.76%,29.60%,19.05%,and90.39%,respectively.However,excessive CNTs can reduce the mechanical properties of CGBSs due to CNT agglomeration,manifesting a decrease inρ_(p),ε_(1,p),and the volumetric strain increment(Δε_(v))when P_(CNT)increases from 0.08wt%to 0.12wt%.Moreover,the addition of CNTs improved the integrity of CGBS after macroscopic failure,and crack extension in CGBSs appeared in two modes:detour and pass through the aggregates.Theσ_(p)and U_(d)firstly increase and then decrease with increasing D,and porosity shows the opposite trend.Theε_(1,p)andΔε_(v)are negatively correlated with D,and CGBS with D=2.150 has the maximum deformation parameters(ε_(1,p)=0.05079,Δε_(v)=0.01990)due to the frictional slip effect caused by coarse aggregates.With increasing D,the failure modes of CGBSs are sequentially manifested as oblique shear failure,"Y-shaped"shear failure,and conjugate shear failure.

Binding tendency with oligonucleotides and cell toxicity of cetyltrimethyl ammonium bromide-coated single-walled carbon nanotubes

Functionalized carbon nanotubes （CNTs） were made for the delivery of genes and drugs and CNT-based biosensors. The basis of CNTs is for binding with biomolecules in biomedical applications. The binding tendency with small interfering RNA oligonucleotides and cytotoxicity of cetyltrimethyl ammonium bromide （CTAB）-coated single-walled carbon nanotubes （SWNTs） were studied. The field emission scanning electron microscopy and transmission electron microscopy results show that a SWNT suspension in CTAB solution was well-dispersed and stable. CTAB is the cross-linker between SWNTs and oligonucleotides. The CTAB-coated SWNTs have less cytotoxicity to human umbilical vein endothelial cells than single SWNTs and the cytotoxicity of CTAB-coated SWNTs depended on the concentration of CTAB-coated SWNTs.

The separation single-wall carbon nanotubes on length by sepharose gel

The separations of single-wall carbon nanotubes on length by sepharose gel were investigated in this work. The solutions of sodium dodecyl sulfate and sodium deoxycholate were applied as the eluent in sequence. SEM and Raman were used to characterize the length of nanotube bundles. The results show that the longer nanotubes were eluted out first, and then the shorter tubes were followed by the sodium dodecyl sulfate. However, the separated order was totally reversed by the sodium deoxycholate. By this method, the process generated nanotube fractions not only were narrower in length distributions, but also could control the separation orders by changing the eluents. Moreover, the separation principle was also discussed.

The importance of H_(2) in the controlled growth of semiconducting single-wall carbon nanotubes

H_(2) is considered an indispensable component of the atmosphere for the growth of high-quality singlewall carbon nanotubes(SWCNTs)by chemical vapor deposition.However,details of the roles H_(2) playing are still unclear due to the complex conditions of SWCNT growth.In this study,we elucidate the functions of H_(2) in the selective growth of semiconducting SWCNTs(s-SWCNTs)by using monodispersed uniform Fe nanoparticles as a catalyst.High-quality s-SWCNTs were synthesized by finely tuning the concentration of H_(2) and the other growth parameters.Experimental data combined with atomistic simulations indicate that H_(2) not only adjusts the concentration of the carbon source,but also serves as a mild etchant that selectively removes small carbon caps grown by a perpendicular mode from the Fe nanoparticles.These results provide useful hints for the controlled growth of SWCNTs with a semiconducting or metallic conductivity,and even a specific chirality.

Temperature Dependent Resistivity of Chiral Single-Walled Carbon Nanotubes in the Presence of Coherent Light Source

We have studied the axial resistivity of chiral single-walled carbon nanotubes (SWCNTs) in the presence of a combined direct current and high frequency alternating fields. We employed semiclassical Boltzmann equations approach and compared our results with a similar study that examined the circumferential resistivity of these unique materials. Our work shows that these materials display similar resistivity for both axial and circumferential directions and this largely depends on temperature, intensities of the applied fields and material parameters such as chiral angle. Based on these low-temperature bidirectional conductivity responses, we propose chiral SWCNTs for design of efficient optoelectronic devices.

Effect of Single-walled Carbon Nanotubes on Cellulose Phenylcarbamate Chiral Stationary Phases

Single-walled carbon nanotubes（SWNTs） have a high adsorption ability and nanoscale interactions. Cellulose trisphenylcarbamates possess high enantioseparation ability in high-performance liquid chromatography（HPLC）. Single-walled carbon nanotubes mixed with cellulose trisphenylcarbamate are coated on the silica gel as chiral stationary phases and higher enantioseparation factors are obtained. After a single-walled carbon nanotube is linked to the 6-pesition of cellulose 2,3-bisphenylcarbamate, its enantioseparation resolution increases compared to that of the cellulose trisphenylcarbamate. It is the first time that SWNTs have been applied to enantioseparation. The results indicate that the single-walled carbon nanotubes are good promoters of chiral recognition. This method can be used to improve the enantioseparation efficiency of the polysaccharide chiral stationary phases.

ANALYSIS OF MATERIAL MECHANICAL PROPERTIES FOR SINGLE-WALLED CARBON NANOTUBES

Abstract The carbon-carbon bond between two nearest-neighboring atoms is mod- eled as a beam and the single-walled carbon nanotubes are treated as the space frame structures in order to analyze the mechanical properties of carbon nanotubes. Based on the theory of Tersof- Brenner force feld, the energy relationships between the carbon-carbon bond and the beam model are obtained, and the stifness parameters of the beam are determined. By applying the present model, the Young’s moduli of the single-walled carbon nanotubes with diferent tube diameters are determined. And the present results are compared with available data.

High-throughput screening and machine learning for the efficient growth of high-quality single-wall carbon nanotubes

It has been a great challenge to optimize the growth conditions toward structure-controlled growth of single-wall carbon nanotubes(SWCNTs).Here,a high-throughput method combined with machine learning is reported that efficiently screens the growth conditions for the synthesis of high-quality SWCNTs.Patterned cobalt(Co)nanoparticles were deposited on a numerically marked silicon wafer as catalysts,and parameters of temperature,reduction time and carbon precursor were optimized.The crystallinity of the SWCNTs was characterized by Raman spectroscopy where the featured G/D peak intensity(IG/ID)was extracted automatically and mapped to the growth parameters to build a database.1,280 data were collected to train machine learning models.Random forest regression(RFR)showed high precision in predicting the growth conditions for high-quality SWCNTs,as validated by further chemical vapor deposition(CVD)growth.This method shows great potential in structure-controlled growth of SWCNTs.

Enhanced hydrogen evolution reaction over molybdenum carbide nanoparticles confined inside single-walled carbon nanotubes

Carbon nanotubes(CNTs) have shown as unique nanoreactors to tune the catalytic activity of confined nano-catalysts. Here we report that the catalytic performance of molybdenum carbide nanoparticles(MoC_x NPs) for the hydrogen evolution reaction(HER) process can be enhanced by encapsulation within single-walled carbon nanotubes(SWNTs) with a diameter of 1–2 nm. The catalyst with MoC_x NPs located on the interior surface of SWNTs(MoCx@SWNTs) exhibits a lower onset over-potential and a smaller Tafel slope than the one with MoC_x NPs attached on the exterior surface(MoCx/SWNTs). This is likely attributed to the much smaller particle size and the more reduced states of the confined MoC_x NPs, as well as the larger specific surface area of MoCx@SWNTs compared with Mo Cx/SWNTs. In addition, the electronic structure of the confined MoC_x NPs might be modified by the confinement effects of SWNTs, and hence the adsorption free energy of H atoms on the confined MoC_x NPs, which could also contribute to their higher performance. These results suggest that the SWNTs can be further explored for constructing novel catalysts with beneficial catalytic performance.

Production of single-walled carbon nanotubes from methane over Co-Mo/MgO nanocatalyst:A comparative study of fixed and fluidized bed reactors

In this study,the performances of fixed and fluidized bed reactors in the production of single-walled carbon nanotubes（SWNTs）have been investigated.In both reactors,single-walled carbon nanotubes were grown by catalytic chemical vapor decomposition（CCVD）of methane over Co-Mo/MgO nanocatalyst under two different operating conditions.The synthesized samples were characterized by TEM,TGA and Raman spectroscopy.It is found that the performance of a fluidized bed in the synthesis of carbon nanotubes is much better than that of a fixed bed.The quality of carbon nanotubes obtained from the fluidized bed was significantly higher than that from the fixed bed and the former one with the ID/IG ratio of 0.11 while the latter one with the ID/IG ratio of 0.71.Also,the yield of SWNTs in the fluidized bed was 92 wt%,while it was 78 wt%in the fixed bed.These advantages of fluidized bed reactors for the synthesis of carbon nanotubes can be attributed to more available space for the growth of carbon nanotubes and more uniform temperature and concentration profiles.

Semiconducting single-walled carbon nanotubes synthesized by S-doping

An approach was presented for synthesis of semiconducting single-walled carbon nanotubes(SWNTs) by sulfur(S) doping with the method of graphite arc discharge. Raman spectroscopy, UV-vis-NIR absorption spectroscopy and electronic properties measurements indicated the semconducting properties of the SWNTs samples. Simulant calculation indicated that S doping could induce convertion of metallic SWNTs into semiconducting ones. This strategy may pave a way for the direct synthesis of pure semiconducting SWNTs.

Molecular Simulation of Hydrogen Adsorption Density in Single-Walled Carbon Nanotubes and Multilayer Adsorption Mechanism

The adsorption of hydrogen onto single-walled carbon nanotubes (SWCNTs) was studied by molecular dynamics (MD) sim'lation. It was found that the hydrogen molecules distribute regularly inside and outside of the tube. Density distribution was computed for H2 molecule. Theoretical analysis of the result showed the multilayer adsorption mechanism of SWCNTs. The storage of H2 in SWCNTs is computed, which provides essential theoretical reference for further study of hydrogen adsorption in SWCNTs.

Synthesis of nitrogen-doped single-walled carbon nanotubes and monitoring of doping by Raman spectroscopy

Nitrogen-doped single-walled carbon nanotubes （CNx-SWNTs） with tunable dopant concentrations were synthesized by chemical vapor deposition （CVD）, and their structure and elemental composition were characterized by using transmission electron microscopy （TEM） in combination with electron energy loss spectroscopy （EELS）. By comparing the Raman spectra of pristine and doped nanotubes, we observed the doping-induced Raman G band phonon stiffening and 2D band phonon softening, both of which reflect doping-induced renormalization of the electron and phonon energies in the nan- otubes and behave as expected in accord with the n-type doping effect. On the basis of first principles calculations of the distribution of delocalized carrier density in both the pristine and doped nanotubes, we show how the n-type doping occurs when nitrogen heteroatoms are substitutionally incorporated into the honeycomb tube-shell carbon lattice.

High-speed countercurrent chromatography for purification of single-walled carbon nanotubes

A new chromatographic purification of single-walled carbon nanotubes using high-speed countercurrent chromatography is reported. The purification was accomplished on the basis of experiment that dispersed the single-walled carbon nanotubes with sodium dodecyl sulfate, and the result mixture was separated using the two phase system composed of n-butanol/water = 1/1 （v/v）. The sizes of SWNTs separated were observed by scanning electron microscopy. The results demonstrated that the high-speed countercurrent chromatography possessed a good efficency for purification of single-walled carbon nanotubes.

Effects of single-walled carbon nanotubes on growth and physiological characteristics of Microcystis aeruginosa

In order to explore a novel and potential method using carbon nanotubes （CNTs） for controlling blue-green algal blooms efficiently in future, effects of single-walled carbon nanotubes （SWCNTs） on Microcystis aeruginosa growth control were investigated under lab cultured conditions. Related physiological changes were tested involving several important enzyme of antioxidant defense system （superoxide dismutase （SOD）, peroxidase （POD）, catalase （CAT）, malondiadehyde （MDA）, photosynthetic pigments, protein, soluble sugar and extracellular microcystin toxins （MC-LR））. Algal cell density was significantly inhibited by SWCNTs at high concentration （〉5.00 mg/L）, and the inhibition rate was dose-dependent. For treatment with 100 mg/L SWCNTs, the inhibitory rates even reached above 90%. 96 h IC50 was determined as 22 mg/L. Antioxidant enzyme activities were dramatically dropped with increasing lipid peroxidation at higher SWCNTs concentration, indicating intracellular generation of reactive oxygen species （ROS） and oxidative stress damage in algae. Reduction of photosynthetic pigments, soluble sugar and protein contents suggested that SWCNTs may severely ruin algal photosynthesis system, destroy the metabolism-related structure of cell, and thus lead to negative physiological status in M. aeruginosa. Besides, SWCNTs can effectively decrease the amount of extracellular microcystins in culture medium.