A study on interaction of DNA molecules and carbon nanotubes for an effective ejection of the molecules

The ejection of DNA molecules from carbon nanotubes is reported from interaction energy perspectives by molecular dynamics simulations. The critical ejection energy, which is to be applied to a DNA molecule for a successful ejection from a carbon nanotube, is investigated based on a study on the friction and binding energy between the DNA molecule and the tube. An effective ejection is realized by subjecting a kinetic energy on the DNA molecule that is larger than the solved critical ejection energy. In addition, the relationship between ejection energies and sizes of DNA molecules and carbon nanotubes is investigated.     

Enhancing mechanical properties of multiwall carbon nanotubes via sp3 interwall bridging

Molecular dynamics (MD) simulations under transverse shear, uniaxial compression, and pullout loading configurations are reported for multiwall carbon nanotubes (MWCNTs) with different fraction of interwall sp3 bonds. The interwall shear coupling in MWCNTs is shown to have a strong influence on load transfer and compressive load carrying capacity. A new continuum shear-coupled-shell model is developed to predict MWCNT buckling, which agrees very well with all MD results. This work demonstrates that MWCNTs can be engineered through control of interwall sp3 coupling to increase load transfer, buckling strength, and energy dissipation by nanotube pullout, all necessary features for good performance of nanocomposites.     

Understanding the metal-carbon interface in FePt catalyzed carbon nanotubes

Any tip functionalization of carbon nanotubes, for which the relative orientation between their (metallic) catalyst particle and the nanotube axis is essential, requires a detailed knowledge of the nature of the internal interface between the particle and the outgrown tube. In the present work, this interface is characterized with atomic precision using state-of-the-art low-voltage aberration-corrected transmission electron microscopy in combination with molecular dynamics simulations for the case of hard-magnetically terminated carbon nanotubes. Our results indicate that the physical principle based upon which the interfacial metal facet is chosen is a reduction of the desorption energy for carbon.     

Exploring the possibility of GaPNTs as new materials for hydrogen storage

The possibility of hydrogen storage in gallium phosphate nanotubes (GaPNTs) as a high-capacity hydrogen storage media is studied by employing ab-initio density functional theory (DFT) calculations with a van der Waals (VdW) correction. The binding energy, the distance of the adsorbed hydrogen molecules and the charge transfer were particularly calculated. The obtained results indicate that hydrogenation of the GaPNTs is sensitive to the curvatures and chiralities of the nanotubes. It is found that the binding energy of hydrogen physisorption on GaP nanotubes is higher that on carbon nanotubes. These results are useful in the search for a proper media for hydrogen storage at ambient conditions.     

Proton conductivity of single-walled carbon nanotubes: A semiempirical study

The possibility of using single-walled carbon nanotubes as materials with proton conductivity is investigated. Two possible mechanisms of migration of a proton over the surface of single-walled carbon nanotubes are proposed. The proton transfer over the outer surface of carbon nanotubes is calculated at the semiempirical quantum-mechanical level. The surface profiles of the potential energy are constructed and used to calculate the activation energy of proton hopping from one carbon atom to another carbon atom. This activation energy can be useful for determining a temperature dependence of the relative hopping conductivity of a nanotube.     

Twisting carbon nanotubes: A molecular dynamics study

We simulate the twist of carbon nanotubes using atomic molecular dynamic simulations. The ultimate twist angle per unit length and the deformation energy are calculated for nanotubes of different geometries. It is found that the thick tube is harder to be twisted while the thin tube exhibits higher ultimate twisting ratio. For multi-walled nanotubes, the zigzag tube is found to be able to stand more deformation than the armchair one. We observed the surface transformation during twisting. Formation of structural defects is observed prior to fracture.     

Energy dissipation mechanisms in carbon nanotube oscillators

Energy transfer from the translational degrees of freedom to phonon modes is studied for isolated systems of two coaxial carbon nanotubes, which may serve as a nearly frictionless nano-oscillator. It is found that for oscillators with short nanotubes (less than 30 A) a rocking motion, occurring when the inner tube is pulled about 1/3 out of the outer tube, is responsible for significant phonon energy acquisitions. For oscillators with long nanotubes translational energies are mainly dissipated via a wavy deformation in the outer tube undergoing radial vibrations. Frictional forces between 10(-17) and 10(-14) N per atom are found for various dissipative mechanisms.     

New method of the directional modification of the electronic structure of single-walled carbon nanotubes by filling channels with metallic copper from a liquid phase

A method has been proposed and successfully implemented for filling the channels of single-walled carbon nanotubes with metallic copper by permeating with an aqueous solution of copper nitrate with subsequent thermal treatment. It has been demonstrated that the introduction of metallic copper into the channels of nanotubes leads to donor doping accompanied both by an increase in the Fermi energy of nanotubes and by the transfer of the electron density from introduced metal nanoparticles to the walls of nanotubes.     

Electronic excitation energy transfer between CdS quantum dots and carbon nanotubes

Stationary and transient photoluminescence of CdS quantum dots deposited on silicon substrates and carbon nanotubes is investigated. The photoluminescence spectrum of quantum dots on a silicon substrate is dominated by a band originating from electron transitions between the quantum-confinement levels in the dots. When the quantum dots are deposited on carbon nanotubes, the intensity of this band decreases significantly. Furthermore, the kinetics of the photoluminescence decay becomes faster, which brings evidence of an additional channel for the quantum-dot deexcitation. The analysis of the experimental data demonstrates that the Förster energy transfer from CdS quantum dots to carbon nanotubes is most probably responsible for this channel. The efficiency of this process exceeds 60%.     

The effect of the target structure and composition on the ejection and transport of polymer molecules and carbon nanotubes in matrix-assisted pulsed laser evaporation

Matrix-assisted pulsed laser evaporation (MAPLE) is a prominent member of a broad and expanding class of laser-driven deposition techniques where a matrix of volatile molecules absorbs laser irradiation and provides the driving force for the ejection and transport of the material to be deposited. The mechanisms of MAPLE are investigated in coarse-grained molecular dynamic simulations focused on establishing the physical regimes and limits of the molecular transfer from targets with different structures and compositions. The systems considered in the simulations include dilute solutions of polymer molecules and individual carbon nanotubes (CNTs), as well as continuous networks of carbon nanotubes impregnated with solvent. The polymer molecules and nanotubes are found to be ejected only in the ablation regime and are incorporated into matrix-polymer droplets generated in the process of the explosive disintegration of the overheated matrix. The ejection and deposition of droplets explain the experimental observations of complex surface morphologies in films deposited by MAPLE. In simulations performed for MAPLE targets loaded with CNTs, the ejection of individual nanotubes, CNT bundles, and tangles with sizes comparable or even exceeding the laser penetration depth is observed. The ejected CNTs align along the flow direction in the matrix plume and tend to agglomerate into bundles at the initial stage of the ablation plume expansion. In a large-scale simulation performed for a target containing a network of interconnected CNT bundles, a large tangle of CNT bundles with the total mass of 50 MDa is separated from the continuous network and entrained with the matrix plume. No significant splitting and thinning of CNT bundles in the ejection process is observed in the simulations, suggesting that fragile structural elements or molecular agglomerates with complex secondary structures may be transferred and deposited to the substrate with the MAPLE technique.     

Computational analysis of effect of modification on the interfacial characteristics of a carbon nanotube-polyethylene composite system

In this study, the non-covalent association of single-walled nanotube (SWNT) with polyethylene (PE) molecule and the influence of sidewall modification on the interfacial bonding between the SWNTs and polymer were investigated using molecular mechanics (MM) and molecular dynamics (MD) simulations. The model of interaction between the initially separated PE and SWNT fragments, which can be either wrapping or filling, was computed. The possible extension of polymers wrapping or filling SWNTs can be used to structurally bridge the SWNTs and polymers to significantly improve the load transfer between them when SWNTs are used to produce nanocomposites. The interfacial bonding characteristics between the single-walled nanotubes, on which -COOH, -CONH₂, -C₆H₁₁, or -C₆H₅ groups have been chemically attached, and the polymer matrix were also investigated by performing pullout simulations. The results show that appropriate functionalization of nanotubes at low densities of functionalized carbon atoms drastically increase their interfacial bonding and shear stress between the nanotubes and the polymer matrix, where chemisorption with -C₆H₅ groups to as little as 5.0% of the nanotube carbon atoms increases the shear stress by about 1700%. Furthermore, this suggests the possibility to use functionalized nanotubes to effectively reinforce other kinds of polymer-based materials as well.     

Molecular dynamics simulations of electrowetting in double-walled carbon nanotubes

On the basis of the atomistic simulations of electrowetting in single-walled carbon nanotubes, electrowetting of double-walled carbon nanotubes by mercury is studied using classical molecular dynamics simulations. Wetting of double-walled carbon nanotubes by mercury occurs above a threshold size of inner tube when the voltage is applied on the outer tube, but no wetting phenomenon appears when the voltage is applied on the inner tube. The filling rate increases greatly with enlarging the inner tube size. The space between the two walls of double-walled carbon nanotubes cannot be filled by mercury during electrowetting process.     

基于可调控多肽纳米管和石墨烯复合纳米结构的光吸收催化平台

近年来, 自组装纳米结构因为其容易制备、稳定、环保以及与各种功能基团、粒子等的多样结合能力吸引了科学家们的目光, 成为人们研究的热点课题, 在光电池、光催化、水凝胶、药物缓释等方面的实验科学领域得到了广泛的应用. 尤其是光催化方面, 自组装结构的重复性为激子的传递创造了比较良好的条件, 成为众多激子传递平台中的佼佼者. 本文报道了一种以苯丙氨酸二肽纳米管和羧基石墨烯为基础的自组装光吸收催化平台, 对其结构进行研究, 并使用该体系进行了烟酰胺腺嘌呤二核苷酸到它的还原态的催化实验. 该体系的微观结构由纳米管和石墨烯膜复合而成, 羧基石墨烯的存在能够降低纳米管直径, 实现纳米管的形态操控, 石墨烯与多肽纳米管复合纳米结构的存在实现了多通道协同激子传递, 降低了激子传递的距离, 极大增强了催化中心对于激子的接受和使用效率. 在复合了光敏剂和催化中心之后, 该体系具有较高的稳定性, 均一的分散性, 很强的光能吸收和转化能力等性质. 对于从NADP⁺往NADPH转变的催化实验表明, 该体系有较高的反应速率和催化效率, 并且比两种单一结构催化平台效果之和更好, 实现了一加一大于二的效应, 展现了复合纳米结构光吸收催化平台的巨大潜力和广阔应用前景.     

Vibrations of single- and double-walled carbon nanotubes with layerwise boundary conditions: A molecular dynamics study

In the present work, the vibration characteristics of single- and double-walled carbon nanotubes under various layerwise boundary conditions at different lengths are investigated. This is accomplished by the use of molecular dynamics simulations based on the Tersoff-Brenner and Lennard-Jones potential energy functions. The effects of initial tensile and compressive strains on the resonant frequency of carbon nanotubes are also taken into consideration. From the results generated, it is observed that the natural frequency of carbon nanotubes is strongly dependent on their boundary conditions especially when tubes are shorter in length. The natural frequency and its dependence on tube end conditions reduce by increasing the tube length. The natural frequency of DWCNTs lies between those of the constituent inner and outer SWCNTs and is nearer to those of the outer one. It is further observed that the natural frequency is highly sensitive to tensile and compressive strains. The frequency shift occurring in the presence of small initial strains is positive for tensile strains and negative for compressive strains. The results obtained provide valuable information for calibrating the small scaling parameter of the nonlocal models for the vibration problem of carbon nanotubes.     

Chemical bonding assisted damage production in single-walled carbon nanotubes induced by low-energy ions

Using first-principles molecular dynamics (MD) and classical MD simulations, we investigate the minimum energy required for various incident ions to displace a carbon atom in single-walled carbon nanotubes (CNTs), which is a key parameter to characterize the damage capability of the incident ion. The role of chemical aspects of incident ions played in the damage production mechanism was analyzed in details. The results indicate that the chemical bonding properties of impinging ions could greatly lower the threshold displacement energy of carbon atoms in CNTs, and thus considerably enhance their damage capabilities compared to those chemically inactive ions. The strong chemical interactions existing between ions and nanotubes can considerably increase the amount of damages, which is in contrast with the conventional conclusion that the damage yield increases monotonically with the atomic number of incident ion owing to its dependence on the cross section of defect production. This chemical bonding assisted damage process is clearly different from the damage process resulted only from physical collisions.     

双壁碳纳米管电浸润现象的分子动力学模拟

在单壁碳纳米管电浸润现象原子模拟的基础上,对双壁碳纳米管的电浸润现象进行了计算机模拟.运用经典分子动力学方法结合一个宏观的电毛细管模型模拟了双壁碳纳米管在水银中的电浸润过程,对不同内管尺寸情况下的浸润现象作了研究和比较.计算结果表明双壁碳管和单壁碳管的电浸润过程存在很大的不同,双壁碳管的内管在电浸润过程中起到重要的作用：当改变双壁碳管中内管的尺寸时,浸润现象会产生很大的改变. 关键词： 双壁碳纳米管 电浸润 分子动力学     

Inter-collisional cutting of multi-walled carbon nanotubes by high-speed agitation

High-speed agitation by a mixing blade has efficiently achieved the cutting of a large diameter (100-150 nm) of multi-walled carbon nanotubes. The cutting process is caused by an inter-collision of the nanotubes with high transfer energy. The collision-induced cutting allows for the shortening of the nanotubes without serious damage of the original graphitic layers due to the cutting effect being limited to the collision points. Furthermore, the operation under ambient atmosphere introduces oxygen-containing functional groups to the cut nanotubes. The estimated length distribution has indicated that high-speed agitation achieves a large cutting effect during a short duration of several minutes.     

Influence of Intertube Additional Atoms on Sliding Behaviors of Double-Walled Carbon Nanotube

The effects of intertube additional atoms on the sliding behaviors of double-walled carbon nanotubes (DWCNTs) are investigated using molecular dynamics (MD) simulation method. The interaction between carbon atoms is modeled using the second-generation reactive empirical bond-order potential coupled with the Lennard-Jones potential. The simulations indicate that intertube additional atoms of DWCNT can significantly enhance the load transfer between neighboring tubes of DWCNT. The improvement in load transfer is guaranteed by the addition of intertube atoms which are covalently bonded to the inner and outer tubes of DWCNT. The results also show that the sliding behaviors of DWCNT are strongly dependent of additional atom numbers. The results presented here demonstrate that the superior mechanical properties of DWCNT can be realized by controlling intertube coupling. The general conclusions derived from this work may be of importance in devising high-performance CNT composites.     

Influence of Intertube Additional Atoms on Sliding Behaviors of Double-Walled Carbon Nanotube

The effects of intertube additional atoms on the sliding behaviors of double-walled carbon nanotubes(DWCNTs) are investigated using molecular dynamics(MD) simulation method.The interaction between carbon atoms is modeled using the second-generation reactive empirical bond-order potential coupled with the Lennard-Jones potential.The simulations indicate that intertube additional atoms of DWCNT can significantly enhance the load transfer between neighboring tubes of DWCNT.The improvement in load transfer is guaranteed by the addition of intertube atoms which are covalently bonded to the inner and outer tubes of DWCNT.The results also show that the sliding behaviors of DWCNT are strongly dependent of additional atom numbers.The results presented here demonstrate that the superior mechanical properties of DWCNT can be realized by controlling intertube coupling.The general conclusions derived from this work may be of importance in devising high-performance CNT composites.     

Considering the effect of different arrangements of pentagons on density of states of capped carbon nanotubes

We have used a non-equilibrium surface Green's function matching formalism combined with a tight-binding Hamiltonian to consider the effect of different arrangements of pentagon rings on localization of density of states at the tip regions of semi-infinite capped carbon nanotubes. The transfer matrixes are obtained by an iterative procedure. The results demonstrate that the positions of the peaks near Fermi energy are remarkably affected by the relative locations of pentagons. It is observed that in thin nanotubes, carbon atoms belonging two neighboring pentagon rings have significant contribution in the localized states near fermi energy. From our calculations, it turns out that the metallic or semiconducting behavior of capped nanotubes in the tip regions depends on the metallic or semiconducting nature of their nanotube stems.