Immobilization of natural anti-oxidants on carbon nanotubes and aging behavior of ultra-high molecular weight polyethylene-based nanocomposites

NASA Astrophysics Data System (ADS)

Dintcheva, Nadka Tzankova; Arrigo, Rossella; Gambarotti, Cristian; Guenzi, Monica; Carroccio, Sabrina; Cicogna, Francesca; Filippone, Giovanni

2014-05-01

The use of natural antioxidants is an attractive way to formulate nanocomposites with extended durability and with potential applications in bio-medical field. In this work, Vitamin E (VE) in the form of α-tocopherol and Quercetin (Q) are physically immobilized on the outer surface of multi-walled carbon nanotubes (CNTs). Afterward, the CNTs-VE and CNTs-Q are used to formulate thermally stable ultra high molecular weight polyethylene based nanocomposites. The obtained results in the study of the thermo-oxidation behavior suggest a beneficial effect of the natural anti-oxidant carbon nanotubes systems. The unexpected excellent thermo-resistance of the nanocomposites seems to be due to a synergistic effect of the natural anti-oxidant and carbon nanotubes, i.e. strong interaction between CNT surface and anti-oxidant molecules. Particularly, these interactions cause the formation of structural defects onto outer CNT surfaces, which, in turn, increase the CNT radical scavenging activity.

Molecular Dynamics Simulations of Laser Powered Carbon Nanotube Gears

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Globus, Al; Han, Jie; Chancellor, Marisa K. (Technical Monitor)

1997-01-01

Dynamics of laser powered carbon nanotube gears is investigated by molecular dynamics simulations with Brenner's hydrocarbon potential. We find that when the frequency of the laser electric field is much less than the intrinsic frequency of the carbon nanotube, the tube exhibits an oscillatory pendulam behavior. However, a unidirectional rotation of the gear with oscillating frequency is observed under conditions of resonance between the laser field and intrinsic gear frequencies. The operating conditions for stable rotations of the nanotube gears, powered by laser electric fields are explored, in these simulations.

Helium Adsorption on Carbon Nanotube Bundles with Different Diameters:. Molecular Dynamics Simulation

NASA Astrophysics Data System (ADS)

Majidi, R.; Karami, A. R.

2013-05-01

We have used molecular dynamics simulation to study helium adsorption capacity of carbon nanotube bundles with different diameters. Homogeneous carbon nanotube bundles of (8,8), (9,9), (10,10), (11,11), and (12,12) single walled carbon nanotubes have been considered. The results indicate that the exohedral adsorption coverage does not depend on the diameter of carbon nanotubes, while the endohedral adsorption coverage is increased by increasing the diameter.

Molecular Friction-Induced Electroosmotic Phenomena in Thin Neutral Nanotubes.

PubMed

Vuković, Lela; Vokac, Elizabeth; Král, Petr

2014-06-19

We reveal by classical molecular dynamics simulations electroosmotic flows in thin neutral carbon (CNT) and boron nitride (BNT) nanotubes filled with ionic solutions of hydrated monovalent atomic ions. We observe that in (12,12) BNTs filled with single ions in an electric field, the net water velocity increases in the order of Na(+) < K(+) < Cl(-), showing that different ions have different power to drag water in thin nanotubes. However, the effect gradually disappears in wider nanotubes. In (12,12) BNTs containing neutral ionic solutions in electric fields, we observe net water velocities going in the direction of Na(+) for (Na(+), Cl(-)) and in the direction of Cl(-) for (K(+), Cl(-)). We hypothesize that the electroosmotic flows are caused by different strengths of friction between ions with different hydration shells and the nanotube walls.

Fullerenes, carbon nanotubes, and graphene for molecular electronics.

PubMed

Pinzón, Julio R; Villalta-Cerdas, Adrián; Echegoyen, Luis

2012-01-01

With the constant growing complexity of electronic devices, the top-down approach used with silicon based technology is facing both technological and physical challenges. Carbon based nanomaterials are good candidates to be used in the construction of electronic circuitry using a bottom-up approach, because they have semiconductor properties and dimensions within the required physical limit to establish electrical connections. The unique electronic properties of fullerenes for example, have allowed the construction of molecular rectifiers and transistors that can operate with more than two logical states. Carbon nanotubes have shown their potential to be used in the construction of molecular wires and FET transistors that can operate in the THz frequency range. On the other hand, graphene is not only the most promising material for replacing ITO in the construction of transparent electrodes but it has also shown quantum Hall effect and conductance properties that depend on the edges or chemical doping. The purpose of this review is to present recent developments on the utilization carbon nanomaterials in molecular electronics.

Stability and thermal behavior of molybdenum disulfide nanotubes: Nonequilibrium molecular dynamics simulation using REBO potential

NASA Astrophysics Data System (ADS)

Ahadi, Zohreh; Shadman Lakmehsari, Muhammad; Kumar Singh, Sandeep; Davoodi, Jamal

2017-12-01

This study is an attempt to perform equilibrium molecular dynamics and non-equilibrium molecular dynamics (NEMD) to evaluate the stability and thermal behavior of molybdenum disulfide nanotubes (MoS2NTs) by reactive empirical bond order potential. The stability of nanotubes, cohesive energy, isobaric heat capacity, and enthalpies of fusion in armchair and zigzag structures with different radii were calculated. The observed results illustrate that SWMoS2NTs, which have larger diameters, are more stable with more negative energy than the smaller ones. Moreover, it was found that the melting point is increased with an increase in the nanotube's radius. During the melting process, the structural transformation of nanotubes was investigated using a mean-square displacement and radial distribution function diagrams. Afterwards, using a NEMD simulation, the thermal conductivity of nanotubes with various diameters was calculated at a constant nanotube length. The obtained results show that the thermal conductivity coefficient increases with increasing nanotube diameters when the nanotube length is constant.

Self-assembling DNA nanotubes to connect molecular landmarks

NASA Astrophysics Data System (ADS)

Mohammed, Abdul M.; Šulc, Petr; Zenk, John; Schulman, Rebecca

2017-05-01

Within cells, nanostructures are often organized using local assembly rules that produce long-range order. Because these rules can take into account the cell's current structure and state, they can enable complexes, organelles or cytoskeletal structures to assemble around existing cellular components to form architectures. Although many methods for self-assembling biomolecular nanostructures have been developed, few can be programmed to assemble structures whose form depends on the identity and organization of structures already present in the environment. Here, we demonstrate that DNA nanotubes can grow to connect pairs of molecular landmarks with different separation distances and relative orientations. DNA tile nanotubes nucleate at these landmarks and grow while their free ends diffuse. The nanotubes can then join end to end to form stable connections, with unconnected nanotubes selectively melted away. Connections form between landmark pairs separated by 1-10 µm in more than 75% of cases and can span a surface or three dimensions. This point-to-point assembly process illustrates how self-assembly kinetics can be designed to produce structures with a desired physical property rather than a specific shape.

Investigations on the antiretroviral activity of carbon nanotubes using computational molecular approach.

PubMed

Krishnaraj, R Navanietha; Chandran, Saravanan; Pal, Parimal; Berchmans, Sheela

2014-01-01

Carbon nanotubes are the interesting class of materials with wide range of applications. They have excellent physical, chemical and electrical properties. Numerous reports were made on the antiviral activities of carbon nanotubes. However the mechanism of antiviral action is still in infancy. Herein we report, our recent novel findings on the molecular interactions of carbon nanotubes with the three key target proteins of HIV using computational chemistry approach. Armchair, chiral and zigzag CNTs were modeled and used as ligands for the interaction studies. The structure of the key proteins involved in HIV mediated infection namely HIV- Vpr, Nef and Gag proteins were collected from the PDB database. The docking studies were performed to quantify the interaction of the CNT with the three different disease targets. Results showed that the carbon nanotubes had high binding affinity to these proteins which confirms the antagonistic molecular interaction of carbon nanotubes to the disease targets. The modeled armchair carbon nanotubes had the binding affinities of -12.4 Kcal/mole, -20 Kcal/mole and -11.7 Kcal/mole with the Vpr, Nef and Gag proteins of HIV. Chiral CNTs also had the maximum affinity of -16.4 Kcal/mole to Nef. The binding affinity of chiral CNTs to Vpr and Gag was found to be -10.9 Kcal/mole and -10.3 Kcal/mole respectively. The zigzag CNTs had the binding affinity of -11.1 Kcal/mole with Vpr, -18.3 Kcal/mole with Nef and -10.9 with Gag respectively. The strong molecular interactions suggest the efficacy of CNTs for targeting the HIV mediated retroviral infections.

The Stress-strain Behavior of Polymer-Nanotube Composites from Molecular Dynamics Simulations

NASA Technical Reports Server (NTRS)

Frankland, S. J. V.; Harik, V. M.; Odegard, G. M.; Brenner, D. W.; Gates, T. S.; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

Stress-strain curves of polymer-carbon nanotube composites are derived from molecular dynamics simulations of a single-walled carbon nanotube embedded in polyethylene. A comparison is made between the response to mechanical loading of a composite with a long, continuous nanotube (replicated via periodic boundary conditions) and the response of a composite with a short, discontinuous nanotube. Both composites are mechanically loaded in the direction of and transverse to the NT axis. The long-nanotube composite shows an increase in the stiffness relative to the polymer and behaves anisotropically under the different loading conditions. The short-nanotube composite shows no enhancement relative to the polymer, most probably because of its low aspect ratio. The stress-strain curves are compared with rule-of-mixtures predictions.

Molecular Origin of the Self-Assembly of Lanreotide into Nanotubes: A Mutational Approach☆

PubMed Central

Valéry, Céline; Pouget, Emilie; Pandit, Anjali; Verbavatz, Jean-Marc; Bordes, Luc; Boisdé, Isabelle; Cherif-Cheikh, Roland; Artzner, Franck; Paternostre, Maité

2008-01-01

Lanreotide, a synthetic, therapeutic octapeptide analog of somatostatin, self-assembles in water into perfectly hollow and monodisperse (24-nm wide) nanotubes. Lanreotide is a cyclic octapeptide that contains three aromatic residues. The molecular packing of the peptide in the walls of a nanotube has recently been characterized, indicating four hierarchical levels of organization. This is a fascinating example of spontaneous self-organization, very similar to the formation of the gas vesicle walls of Halobacterium halobium. However, this unique peptide self-assembly raises important questions about its molecular origin. We adopted a directed mutation approach to determine the molecular parameters driving the formation of such a remarkable peptide architecture. We have modified the conformation by opening the cycle and by changing the conformation of a Lys residue, and we have also mutated the aromatic side chains of the peptide. We show that three parameters are essential for the formation of lanreotide nanotubes: i), the specificity of two of the three aromatic side chains, ii), the spatial arrangement of the hydrophilic and hydrophobic residues, and iii), the aromatic side chain in the β-turn of the molecule. When these molecular characteristics are modified, either the peptides lose their self-assembling capability or they form less-ordered architectures, such as amyloid fibers and curved lamellae. Thus we have determined key elements of the molecular origins of lanreotide nanotube formation. PMID:17993497

Carbon Nanotube Based Flexible Supercapacitors

DTIC Science & Technology

2011-04-01

Carbon Nanotube Based Flexible Supercapacitors by Christopher M. Anton and Matthew H. Ervin ARL-TR-5522 April 2011...Carbon Nanotube Based Flexible Supercapacitors Christopher M. Anton and Matthew H. Ervin Sensors and Electron Devices Directorate, ARL...September 2010 4. TITLE AND SUBTITLE Carbon Nanotube Based Flexible Supercapacitors 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT

Molecular Dynamics Simulations of Carbon Nanotubes in Water

NASA Technical Reports Server (NTRS)

Walther, J. H.; Jaffe, R.; Halicioglu, T.; Koumoutsakos, P.

2000-01-01

We study the hydrophobic/hydrophilic behavior of carbon nanotubes using molecular dynamics simulations. The energetics of the carbon-water interface are mainly dispersive but in the present study augmented with a carbon quadrupole term acting on the charge sites of the water. The simulations indicate that this contribution is negligible in terms of modifying the structural properties of water at the interface. Simulations of two carbon nanotubes in water display a wetting and drying of the interface between the nanotubes depending on their initial spacing. Thus, initial tube spacings of 7 and 8 A resulted in a drying of the interface whereas spacing of > 9 A remain wet during the course of the simulation. Finally, we present a novel particle-particle-particle-mesh algorithm for long range potentials which allows for general (curvilinear) meshes and "black-box" fast solvers by adopting an influence matrix technique.

A novel molecularly imprinted material based on magnetic halloysite nanotubes for rapid enrichment of 2,4-dichlorophenoxyacetic acid in water.

PubMed

Zhong, Shian; Zhou, Chengyun; Zhang, Xiaona; Zhou, Hui; Li, Hui; Zhu, Xiaohong; Wang, Yan

2014-07-15

A new type of magnetic halloysite nanotubes molecularly imprinted polymer (MHNTs@MIP) based on halloysite nanotubes (HNTs) with embedded magnetic nanoparticles was introduced in this study. MHNTs@MIP was prepared through surface imprinting technology, using 2,4-dichlorophenoxyacetic acid (2,4-D) as a template, 4-vinylpyridine as the monomer, divinylbenzene as cross-linking agents, and 2,2-azodiisobutyronitrile as initiator. MHNTs@MIP was characterized by Fourier Transform Infrared Spectrometer, transmission electron microscopy, X-ray diffraction, and vibrating sample magnetometer. MHNTs@MIP exhibited rapid and reliable analysis with supermagnetic properties, as well as repeated use and template-specific recognition. The adsorption capacity of magnetic halloysite nanotubes non-imprinted polymer (MHNTs@NIP) and MHNTs@MIP was 10.3mg/g and 35.2mg/g, respectively. In the detailed discussion on specific selectivity, MHNTs@MIP can be applied as an adsorbent for sample pretreatment extraction and obtain high recoveries of about 85-94%. After extraction, high-performance liquid chromatography was used to detect 2,4-D residue in water. Copyright © 2014 Elsevier B.V. All rights reserved.

Nanomechanics of Carbon and CxByNz Nanotubes: Via a Quantum Molecular Dynamics Method

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Menon, M.; Cho, Kyeong Jae; Saini, Subhash (Technical Monitor)

1999-01-01

Nanomechanics of single-wall C, BN and BC$_3$ and B doped C nanotubes under axial compression and tension are investigated through a generalized tight-binding molecular dynamics (GTBMD) and {\\it ab-initio} electronic structure methods. The dynamic strength of BN, BC$_3$ and B doped C nanotubes for small axial strain are comparable to each other. The main difference is in the critical strain at which structural collapse occurs. For example, even a shallow doping with B lowers the value of critical strain for C nanotubes. The critical strain for BN nanotube is found to be more than that for the similar C nanotube. Once the structural collapse starts to occur we find that carbon nanotubes irreversibly go into plastic deformation regime via the formation of tetrahedral (four-fold coordinated) bonds at the location of sharp pinches or kinks. This finding is considerably different from the classical MD (molecular dynamics) simulation results known so far. The energetics and electronic densities of states of the collapsed structures, investigated with {\\it ab-initio) methods, will also be discussed.

Ambipolar-transporting coaxial nanotubes with a tailored molecular graphene–fullerene heterojunction

PubMed Central

Yamamoto, Yohei; Zhang, Guanxin; Jin, Wusong; Fukushima, Takanori; Ishii, Noriyuki; Saeki, Akinori; Seki, Shu; Tagawa, Seiichi; Minari, Takeo; Tsukagoshi, Kazuhito; Aida, Takuzo

2009-01-01

Despite a large steric bulk of C60, a molecular graphene with a covalently linked C60 pendant [hexabenzocoronene (HBC)–C60; 1] self-assembles into a coaxial nanotube whose wall consists of a graphite-like π-stacked HBC array, whereas the nanotube surface is fully covered by a molecular layer of clustering C60. Because of this explicit coaxial configuration, the nanotube exhibits an ambipolar character in the field-effect transistor output [hole mobility (μh) = 9.7 × 10−7 cm2 V−1 s−1; electron mobility (μe) = 1.1 × 10−5 cm2 V−1 s−1] and displays a photovoltaic response upon light illumination. Successful coassembly of 1 and an HBC derivative without C60 (2) allows for tailoring the p/n heterojunction in the nanotube, so that its ambipolar carrier transport property can be optimized for enhancing the open-circuit voltage in the photovoltaic output. As evaluated by an electrodeless method called flash-photolysis time-resolved microwave conductivity technique, the intratubular hole mobility (2.0 cm2 V−1 s−1) of a coassembled nanotube containing 10 mol % of HBC–C60 (1) is as large as the intersheet mobility in graphite. The homotropic nanotube of 2 blended with a soluble C60 derivative [(6,6)-phenyl C61 butyric acid methyl ester] displayed a photovoltaic response with a much different composition dependency, where the largest open-circuit voltage attained was obviously lower than that realized by the coassembly of 1 and 2. PMID:19940243

Self-assembly of protein-based biomaterials initiated by titania nanotubes.

PubMed

Forstater, Jacob H; Kleinhammes, Alfred; Wu, Yue

2013-12-03

Protein-based biomaterials are a promising strategy for creating robust highly selective biocatalysts. The assembled biomaterials must sufficiently retain the near-native structure of proteins and provide molecular access to catalytically active sites. These requirements often exclude the use of conventional assembly techniques, which rely on covalent cross-linking of proteins or entrapment within a scaffold. Here we demonstrate that titania nanotubes can initiate and template the self-assembly of enzymes, such as ribonuclease A, while maintaining their catalytic activity. Initially, the enzymes form multilayer thick ellipsoidal aggregates centered on the nanotube surface; subsequently, these nanosized entities assemble into a micrometer-sized enzyme material that has enhanced enzymatic activity and contains as little as 0.1 wt % TiO2 nanotubes. This phenomenon is uniquely associated with the active anatase (001)-like surface of titania nanotubes and does not occur on other anatase nanomaterials, which contain significantly fewer undercoordinated Ti surface sites. These findings present a nanotechnology-enabled mechanism of biomaterial growth and open a new route for creating stable protein-based biomaterials and biocatalysts without the need for chemical modification.

Production and Characterization of Carbon Nanotubes and Nanotube-Based Composites

NASA Technical Reports Server (NTRS)

Nikolaev, Pavel; Arepalli, Sivaram; Holmes, William; Gorelik, Olga; Files, Brad; Scott, Carl; Santos, Beatrice; Mayeaux, Brian; Victor, Joe

1999-01-01

up. We are also working on necessary purification of nanotubes. Applications of nanotubes are in such various fields as lightweight composites, molecular electronics, energy storage (electrodes in Li ion batteries), flat panel displays, conductive polymers, etc. JSC nanotube team is focused on development of lightweight materials. We work on the injection thermoset epoxies reinforced with nanotubes. Early results show good wetting of nanotube surface with epoxy, which is very important. More research will be possible as more nanotubes become available.

Functional materials based on carbon nanotubes: Carbon nanotube actuators and noncovalent carbon nanotube modification

NASA Astrophysics Data System (ADS)

Fifield, Leonard S.

Carbon nanotubes have attractive inherent properties that encourage the development of new functional materials and devices based on them. The use of single wall carbon nanotubes as electromechanical actuators takes advantage of the high mechanical strength, surface area and electrical conductivity intrinsic to these molecules. The work presented here investigates the mechanisms that have been discovered for actuation of carbon nanotube paper: electrostatic, quantum chemical charge injection, pneumatic and viscoelastic. A home-built apparatus for the measurement of actuation strain is developed and utilized in the investigation. An optical fiber switch, the first demonstrated macro-scale device based on the actuation of carbon nanotubes, is described and its performance evaluated. Also presented here is a new general process designed to modify the surface of carbon nanotubes in a non-covalent, non-destructive way. This method can be used to impart new functionalities to carbon nanotube samples for a variety of applications including sensing, solar energy conversion and chemical separation. The process described involves the achievement of large degrees of graphitic surface coverage with polycyclic aromatic hydrocarbons through the use of supercritical fluids. These molecules are bifunctional agents that anchor a desired chemical group to the aromatic surface of the carbon nanotubes without adversely disrupting the conjugated backbone that gives rise the attractive electronic and physical properties of the nanotubes. Both the nanotube functionalization work and the actuator work presented here emphasize how an understanding and control of nanoscale structure and phenomena can be of vital importance in achieving desired performance for active materials. Opportunities for new devices with improved function over current state-of-the-art can be envisioned and anticipated based on this understanding and control.

Quantum Molecular Dynamics Simulations of Nanotube Tip Assisted Reactions

NASA Technical Reports Server (NTRS)

Menon, Madhu

1998-01-01

In this report we detail the development and application of an efficient quantum molecular dynamics computational algorithm and its application to the nanotube-tip assisted reactions on silicon and diamond surfaces. The calculations shed interesting insights into the microscopic picture of tip surface interactions.

Plasticity and Kinky Chemistry of Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Dzegilenko, Fedor

2000-01-01

Since their discovery in 1991, carbon nanotubes have been the subject of intense research interest based on early predictions of their unique mechanical, electronic, and chemical properties. Materials with the predicted unique properties of carbon nanotubes are of great interest for use in future generations of aerospace vehicles. For their structural properties, carbon nanotubes could be used as reinforcing fibers in ultralight multifunctional composites. For their electronic properties, carbon nanotubes offer the potential of very high-speed, low-power computing elements, high-density data storage, and unique sensors. In a continuing effort to model and predict the properties of carbon nanotubes, Ames accomplished three significant results during FY99. First, accurate values of the nanomechanics and plasticity of carbon nanotubes based on quantum molecular dynamics simulations were computed. Second, the concept of mechanical deformation catalyzed-kinky-chemistry as a means to control local chemistry of nanotubes was discovered. Third, the ease of nano-indentation of silicon surfaces with carbon nanotubes was established. The elastic response and plastic failure mechanisms of single-wall nanotubes were investigated by means of quantum molecular dynamics simulations.

Synthesis of molecular imprinted polymer modified TiO{sub 2} nanotube array electrode and their photoelectrocatalytic activity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu Na; Chen Shuo; Wang Hongtao

2008-10-15

A tetracycline hydrochloride (TC) molecularly imprinted polymer (MIP) modified TiO{sub 2} nanotube array electrode was prepared via surface molecular imprinting. Its surface was structured with surface voids and the nanotubes were open at top end with an average diameter of approximately 50 nm. The MIP-modified TiO{sub 2} nanotube array with anatase phase was identified by XRD and a distinguishable red shift in the absorption spectrum was observed. The MIP-modified electrode also exhibited a high adsorption capacity for TC due to its high surface area providing imprinted sites. Photocurrent was generated on the MIP-modified photoanode using the simulated solar spectrum andmore » increased with the increase of positive bias potential. Under simulated solar light irradiation, the MIP-modified TiO{sub 2} nanotube array electrode exhibited enhanced photoelectrocatalytic (PEC) activity with the apparent first-order rate constant being 1.2-fold of that with TiO{sub 2} nanotube array electrode. The effect of the thickness of the MIP layer on the PEC activity was also evaluated. - Graphical abstract: A tetracycline hydrochloride molecularly imprinted polymer modified TiO{sub 2} nanotube array electrode was prepared via surface molecular imprinting. It showed improved response to simulated solar light and higher adsorption capability for tetracycline hydrochloride, thereby exhibiting increased PEC activity under simulated solar light irradiation. The apparent first-order rate constant was 1.2-fold of that on TiO{sub 2} nanotube array electrode.« less

Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations.

PubMed

Bandura, A V; Evarestov, R A; Lukyanov, S I

2014-07-28

A new method of theoretical modelling of polyhedral single-walled nanotubes based on the consolidation of walls in the rolled-up multi-walled nanotubes is proposed. Molecular mechanics and ab initio quantum mechanics methods are applied to investigate the merging of walls in nanotubes constructed from the different phases of titania. The combination of two methods allows us to simulate the structures which are difficult to find only by ab initio calculations. For nanotube folding we have used (1) the 3-plane fluorite TiO2 layer; (2) the anatase (101) 6-plane layer; (3) the rutile (110) 6-plane layer; and (4) the 6-plane layer with lepidocrocite morphology. The symmetry of the resulting single-walled nanotubes is significantly lower than the symmetry of initial coaxial cylindrical double- or triple-walled nanotubes. These merged nanotubes acquire higher stability in comparison with the initial multi-walled nanotubes. The wall thickness of the merged nanotubes exceeds 1 nm and approaches the corresponding parameter of the experimental patterns. The present investigation demonstrates that the merged nanotubes can integrate the two different crystalline phases in one and the same wall structure.

Computational Nanotechnology of Materials, Devices, and Machines: Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Kwak, Dolhan (Technical Monitor)

2000-01-01

The mechanics and chemistry of carbon nanotubes have relevance for their numerous electronic applications. Mechanical deformations such as bending and twisting affect the nanotube's conductive properties, and at the same time they possess high strength and elasticity. Two principal techniques were utilized including the analysis of large scale classical molecular dynamics on a shared memory architecture machine and a quantum molecular dynamics methodology. In carbon based electronics, nanotubes are used as molecular wires with topological defects which are mediated through various means. Nanotubes can be connected to form junctions.

Molecular transport properties through carbon nanotube membrane

NASA Astrophysics Data System (ADS)

Majumder, Mainak

Molecular transport through hollow cores of crystalline carbon nanotubes (CNTs) are of considerable interest from the fundamental and application point of view. This dissertation focuses on understanding molecular transport through a membrane platform consisting of open ended CNTs with ˜ 7 nm core diameter and ˜ 1010 CNTs/cm2 encapsulated in an inert polymer matrix. While ionic diffusion through the membrane is close to bulk diffusion expectations, gases and liquids were respectively observed to be transported ˜ 10 times faster than Knudsen diffusion and ˜ 10000--100000 times faster than hydrodynamic flow predictions. This phenomenon has been attributed to the non-interactive and frictionless graphitic interface. Functionalization of the CNT tips was observed to change selectivity and flux through the CNT membranes with analogy to 'gate-keeper' functionality in biological membranes. An electro-chemical diazonium grafting chemistry was utilized for enhancing the functional density on the CNT membranes. A strategy to confine the reactions at the CNT tips by a fast flowing liquid column was also designed. Characterization using electrochemical impedance spectroscopy and dye assay indicated ˜ 5--6 times increase in functional density. Electrochemical impedance spectroscopy experiments on CNT membrane/electrode functionalized with charged macro-molecules showed voltage-controlled conformational change. Similar chemistry has been applied for realizing 'voltage-gated' transport channels with potential application in trans-dermal drug delivery. Electrically-facilitated transport (a geometry in which an electric field gradient acts across the membrane) through the CNT and functionalized CNT membranes was observed to be electrosmotically controlled. Finally, a simulation framework based on continuum electrostatics and finite elements has been developed to further the understanding of transport through the CNT membranes. KEYWORDS: carbon nanotube membrane, nano

The determination of temperature stability of silver nanotubes by the molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Filatov, O.; Soldatenko, S.; Soldatenko, O.

2018-04-01

Molecular dynamics simulation using the embedded-atom method is applied to study thermal stability of silver nanotubes and its coefficient of linear thermal expansion. The correspondence of face centered cubic structure potential for this task is tested. Three types of nanotubes are modelled: scrolled from graphene-like plane, scrolled from plane with cubic structure and cut from cylinder. It is established that only the last two of them are stable. The last one describes in details. There is critical temperature when free ends of the nanotube close but the interior surface retains. At higher temperatures, the interior surface collapses and the nanotube is unstable.

Molecular discriminators using single wall carbon nanotubes

NASA Astrophysics Data System (ADS)

Bhattacharyya, Tamoghna; Dasgupta, Anjan Kr; Ranjan Ray, Nihar; Sarkar, Sabyasachi

2012-09-01

The interaction between single wall carbon nanotubes (SWNTs) and amphiphilic molecules has been studied in a solid phase. SWNTs are allowed to interact with different amphiphilic probes (e.g. lipids) in a narrow capillary interface. Contact between strong hydrophobic and amphiphilic interfaces leads to a molecular restructuring of the lipids at the interface. The geometry of the diffusion front and the rate and the extent of diffusion of the interface are dependent on the structure of the lipid at the interface. Lecithin having a linear tail showed greater mobility of the interface as compared to a branched tail lipid like dipalmitoyl phosphatidylcholine, indicating the hydrophobic interaction between single wall carbon nanotube core and the hydrophobic tail of the lipid. Solid phase interactions between SWNT and lipids can thus become a very simple but efficient means of discriminating amphiphilic molecules in general and lipids in particular.

Single-handed helical carbonaceous nanotubes prepared using a pair of cationic low molecular weight gelators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, Huayan; Wang, Qing; Guo, Yongmin

Highlights: • 3-aminophenol-formaldeyde resins were prepared through a templating method. • A pair of cationic gelators have been used as the templates. • Single-handed helical carbonaceous nanotubes were obtained after carbonization. • The carbonaceous nanotubes showed optical activity. - Abstract: We design a facile route to obtain enantiopure carbonaceous nanostructures, which have potential application as chiral sensors, electromagnetic wave absorbers, and asymmetric catalysts. A pair of cationic low molecular weight gelators was synthesized, which were able to self-assemble into twisted nanoribbons in ethanol at a concentration of 20 g L{sup −1} at 25 °C. Single-handed helical 3-aminophenol-formaldehyde resin nanotubes withmore » optical activity were prepared using the self-assembly of the low molecular weight gelators as templates. After carbonization, single-handed helical carbonaceous nanotubes were obtained and characterized using circular dichroism, wide-angle X-ray diffraction, field-emission scanning electron microscopy, transmission electron microscopy, and Raman spectroscopy. The results indicate that the walls of the nanotubes are amorphous carbon. Moreover, the left- and right-handed helical nanotubes exhibit opposite optical activity.« less

Chemically Doped Double-Walled Carbon Nanotubes: Cylindrical Molecular Capacitors

NASA Astrophysics Data System (ADS)

Chen, Gugang; Bandow, S.; Margine, E. R.; Nisoli, C.; Kolmogorov, A. N.; Crespi, Vincent H.; Gupta, R.; Sumanasekera, G. U.; Iijima, S.; Eklund, P. C.

2003-06-01

A double-walled carbon nanotube is used to study the radial charge distribution on the positive inner electrode of a cylindrical molecular capacitor. The outer electrode is a shell of bromine anions. Resonant Raman scattering from phonons on each carbon shell reveals the radial charge distribution. A self-consistent tight-binding model confirms the observed molecular Faraday cage effect, i.e., most of the charge resides on the outer wall, even when this wall was originally semiconducting and the inner wall was metallic.

Chemically doped double-walled carbon nanotubes: cylindrical molecular capacitors.

PubMed

Chen, Gugang; Bandow, S; Margine, E R; Nisoli, C; Kolmogorov, A N; Crespi, Vincent H; Gupta, R; Sumanasekera, G U; Iijima, S; Eklund, P C

2003-06-27

A double-walled carbon nanotube is used to study the radial charge distribution on the positive inner electrode of a cylindrical molecular capacitor. The outer electrode is a shell of bromine anions. Resonant Raman scattering from phonons on each carbon shell reveals the radial charge distribution. A self-consistent tight-binding model confirms the observed molecular Faraday cage effect, i.e., most of the charge resides on the outer wall, even when this wall was originally semiconducting and the inner wall was metallic.

Dopamine and Caffeine Encapsulation within Boron Nitride (14,0) Nanotubes: Classical Molecular Dynamics and First Principles Calculations.

PubMed

García-Toral, Dolores; González-Melchor, Minerva; Rivas-Silva, Juan F; Meneses-Juárez, Efraín; Cano-Ordaz, José; H Cocoletzi, Gregorio

2018-06-07

Classical molecular dynamics (MD) and density functional theory (DFT) calculations are developed to investigate the dopamine and caffeine encapsulation within boron nitride (BN) nanotubes (NT) with (14,0) chirality. Classical MD studies are done at canonical and isobaric-isothermal conditions at 298 K and 1 bar in explicit water. Results reveal that both molecules are attracted by the nanotube; however, only dopamine is able to enter the nanotube, whereas caffeine moves in its vicinity, suggesting that both species can be transported: the first by encapsulation and the second by drag. Findings are analyzed using the dielectric behavior, pair correlation functions, diffusion of the species, and energy contributions. The DFT calculations are performed according to the BLYP approach and applying the atomic base of the divided valence 6-31g(d) orbitals. The geometry optimization uses the minimum-energy criterion, accounting for the total charge neutrality and multiplicity of 1. Adsorption energies in the dopamine encapsulation indicate physisorption, which induces the highly occupied molecular orbital-lower unoccupied molecular orbital gap reduction yielding a semiconductor behavior. The charge redistribution polarizes the BNNT/dopamine and BNNT/caffeine structures. The work function decrease and the chemical potential values suggest the proper transport properties in these systems, which may allow their use in nanobiomedicine.

Molecular dynamics simulation aiming at interfacial characteristics of polymer chains on nanotubes with different layers

NASA Astrophysics Data System (ADS)

Li, Kun; Gu, Boqin; Zhu, Wanfu

2017-03-01

A molecular dynamics (MD) simulations study is performed on multiwalled carbon nanotubes (MWNTs)/acrylonitrile-butadiene rubber (NBR) composites. The physisorption and interfacial characteristics between the various MWNTs and polymer macromolecular chains are identified. The effects of nanotube layers on the nanotubes/polymer interactions are examined. Each of the situation result and surface features is characterized by binding energy (Eb). It is shown that the binding energy (Eb) increase with the number of layers.

Formation of single-walled aluminosilicate nanotubes from molecular precursors and curved nanoscale intermediates.

PubMed

Yucelen, G Ipek; Choudhury, Rudra Prosad; Vyalikh, Anastasia; Scheler, Ulrich; Beckham, Haskell W; Nair, Sankar

2011-04-13

We report the identification and elucidation of the mechanistic role of molecular precursors and nanoscale (1-3 nm) intermediates with intrinsic curvature in the formation of single-walled aluminosilicate nanotubes. We characterize the structural and compositional evolution of molecular and nanoscale species over a length scale of 0.1-100 nm by electrospray ionization mass spectrometry, nuclear magnetic resonance spectroscopy ((27)Al liquid-state, (27)Al and (29)Si solid-state MAS), and dynamic light scattering. Together with structural optimization of key experimentally identified species by solvated density functional theory calculations, this study reveals the existence of intermediates with bonding environments, as well as intrinsic curvature, similar to the structure of the final nanotube product. We show that "proto-nanotube-like" intermediates with inherent curvature form in aqueous synthesis solutions immediately after initial hydrolysis of reactants, disappear from the solution upon heating to 95 °C due to condensation accompanied by an abrupt pH decrease, and finally form ordered single-walled aluminosilicate nanotubes. Detailed quantitative analysis of NMR and ESI-MS spectra from the relevant aluminosilicate, aluminate, and silicate solutions reveals the presence of a variety of monomeric and polymeric aluminate and aluminosilicate species (Al(1)Si(x)-Al(13)Si(x)), such as Keggin ions [AlO(4)Al(12)(OH)(24)(H(2)O)(12)](7+) and polynuclear species with a six-membered Al oxide ring unit. Our study also directly reveals the complexation of aluminate and aluminosilicate species with perchlorate species that most likely inhibit the formation of larger condensates or nontubular structures. Integration of all of our results leads to the construction of the first molecular-level mechanism of single-walled metal oxide nanotube formation, incorporating the role of monomeric and polymeric aluminosilicate species as well as larger nanoparticles. © 2011 American

Computational Nanomechanics of Carbon Nanotubes and Composites

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Wei, Chenyu; Cho, Kyeongjae; Biegel, Bryan (Technical Monitor)

2002-01-01

Nanomechanics of individual carbon and boron-nitride nanotubes and their application as reinforcing fibers in polymer composites has been reviewed with interplay of theoretical modeling, computer simulations and experimental observations. The emphasis in this work is on elucidating the multi-length scales of the problems involved, and of different simulation techniques that are needed to address specific characteristics of individual nanotubes and nanotube polymer-matrix interfaces. Classical molecular dynamics simulations are shown to be sufficient to describe the generic behavior such as strength and stiffness modulus but are inadequate to describe elastic limit and nature of plastic buckling at large strength. Quantum molecular dynamics simulations are shown to bring out explicit atomic nature dependent behavior of these nanoscale materials objects that are not accessible either via continuum mechanics based descriptions or through classical molecular dynamics based simulations. As examples, we discus local plastic collapse of carbon nanotubes under axial compression and anisotropic plastic buckling of boron-nitride nanotubes. Dependence of the yield strain on the strain rate is addressed through temperature dependent simulations, a transition-state-theory based model of the strain as a function of strain rate and simulation temperature is presented, and in all cases extensive comparisons are made with experimental observations. Mechanical properties of nanotube-polymer composite materials are simulated with diverse nanotube-polymer interface structures (with van der Waals interaction). The atomistic mechanisms of the interface toughening for optimal load transfer through recycling, high-thermal expansion and diffusion coefficient composite formation above glass transition temperature, and enhancement of Young's modulus on addition of nanotubes to polymer are discussed and compared with experimental observations.

Golden carbon nanotubes as multimodal photoacoustic and photothermal high-contrast molecular agents

PubMed Central

Kim, Jin-Woo; Galanzha, Ekaterina I.; Shashkov, Evgeny V.; Moon, Hyung-Mo; Zharov, Vladimir P.

2012-01-01

Carbon nanotubes have shown promise as contrast agents for photoacoustic and photothermal imaging of tumours and infections because they offer high resolution and allow deep tissue imaging. However, in vivo applications have been limited by the relatively low absorption displayed by nanotubes at near-infrared wavelengths and concerns over toxicity. Here, we show that gold-plated carbon nanotubes—termed golden carbon nanotubes—can be used as photoacoustic and photothermal contrast agents with enhanced near-infrared contrast (~102-fold) for targeting lymphatic vessels in mice using extremely low laser fluence levels of a few mJ cm−2. Antibody-conjugated golden carbon nanotubes were used to map the lymphatic endothelial receptor, and preliminary in vitro viability tests show golden carbon nanotubes have minimal toxicity. This new nanomaterial could be an effective alternative to existing nanoparticles and fluorescent labels for non-invasive targeted imaging of molecular structures in vivo. PMID:19809462

Simulation-based Discovery of Cyclic Peptide Nanotubes

NASA Astrophysics Data System (ADS)

Ruiz Pestana, Luis A.

Today, there is a growing need for environmentally friendly synthetic membranes with selective transport capabilities to address some of society's most pressing issues, such as carbon dioxide pollution, or access to clean water. While conventional membranes cannot stand up to the challenge, thin nanocomposite membranes, where vertically aligned subnanometer pores (e.g. nanotubes) are embedded in a thin polymeric film, promise to overcome some of the current limitations, namely, achieving a monodisperse distribution of subnanometer size pores, vertical pore alignment across the membrane thickness, and tunability of the pore surface chemistry. Self-assembled cyclic peptide nanotubes (CPNs), are particularly promising as selective nanopores because the pore size can be controlled at the subnanometer level, exhibit high chemical design flexibility, and display remarkable mechanical stability. In addition, when conjugated with polymer chains, the cyclic peptides can co-assemble in block copolymer domains to form nanoporous thin films. CPNs are thus well positioned to tackle persistent challenges in molecular separation applications. However, our poor understanding of the physics underlying their remarkable properties prevents the rational design and implementation of CPNs in technologically relevant membranes. In this dissertation, we use a simulation-based approach, in particular molecular dynamics (MD) simulations, to investigate the critical knowledge gaps hindering the implementation of CPNs. Computational mechanical tests show that, despite the weak nature of the stabilizing hydrogen bonds and the small cross section, CPNs display a Young's modulus of approximately 20 GPa and a maximum strength of around 1 GPa, placing them among the strongest proteinaceous materials known. Simulations of the self-assembly process reveal that CPNs grow by self-similar coarsening, contrary to other low-dimensional peptide systems, such as amyloids, that are believed to grow through

NASA Innovation Builds Better Nanotubes

NASA Technical Reports Server (NTRS)

2008-01-01

Nanotailor Inc., based in Austin, Texas, licensed Goddard Space Flight Center's unique single-walled carbon nanotube (SWCNT) fabrication process with plans to make high-quality, low-cost SWCNTs available commercially. Carbon nanotubes are being used in a wide variety of applications, and NASA's improved production method will increase their applicability in medicine, microelectronics, advanced materials, and molecular containment. Nanotailor built and tested a prototype based on Goddard's process, and is using this technique to lower the cost and improve the integrity of nanotubes, offering a better product for use in biomaterials, advanced materials, space exploration, highway and building construction, and many other applications.

Long synthetic nanotubes from calix[4]arenes.

PubMed

Organo, Voltaire G; Sgarlata, Valentina; Firouzbakht, Farhood; Rudkevich, Dmitry M

2007-01-01

We report the synthesis and encapsulation properties of long (up to 5 nm) molecular nanotubes 1-4, which are based on calix[4]arenes and can be filled with multiple nitrosonium (NO(+)) ions upon reaction with NO(2)/N(2)O(4) gases. These are among the largest nanoscale molecular containers prepared to date and can entrap up to five guests. The structure and properties of tubular complexes 1(NO(+))(2)-4(NO(+))(5) were studied by UV/Vis, FTIR, and (1)H NMR spectroscopy in solution, and also by molecular modeling. Entrapment of NO(+) in 1(NO(+))(2)-4(NO(+))(5) is reversible, and addition of [18]crown-6 quickly recovers starting tubes 1-4. The FTIR and titration data revealed enhanced binding of NO(+) in longer tubes, which may be due to cooperativity. The described nanotubes may serve as materials for storing and converting NO(x) and also offer a promise to further develop supramolecular chemistry of molecular containers. These findings also open wider perspectives towards applications of synthetic nanotubes as alternatives to carbon nanotubes.

Molecular dynamics investigation of the physisorption and interfacial characteristics of NBR chains on carbon nanotubes with different characteristics

NASA Astrophysics Data System (ADS)

Li, Kun; Gu, Boqin

2017-07-01

The present study investigates the physisorption and interfacial interactions between multiwalled carbon nanotubes (MWNTs) with different characteristics, including different numbers of walls and different functional groups, and acrylonitrile-butadiene rubber (NBR) polymer chains based on molecular dynamics simulations performed using modeled MWNT/NBR compound systems. The effects of the initial orientation of NBR chains and their relative distances to nanotubes, number of nanotube layers, and the surface functional groups of nanotubes on nanotube/polymer interactions are examined. Analysis is conducted according to the final configuration obtained in conjunction with the binding energy (Eb), radius of gyration (Rg) and end-to-end distance (h). The results show that the final conformations of NBR chains adsorbed on MWNT surfaces is associated with the initial relative angle of the NBR chains and their distance from the nanotubes. For non-functionalized MWNTs, Eb is almost directly proportional to Rg under equivalent parameters. Moreover, it is observed that functional groups hinder the wrapping of NBR chains on the MWNT surfaces. This indicates that functional groups do not always benefit the macro-mechanical properties of the composites. Moreover, the type of the major interaction force has been dramatically changed into electrostatic force from vdW force because of functionalization.

Molecular dynamics simulations of adsorption and diffusion of gases in silicon-carbide nanotubes.

PubMed

Malek, Kourosh; Sahimi, Muhammad

2010-01-07

Silicon carbide nanotubes (SiCNTs) are new materials with excellent properties, such as high thermal stability and mechanical strength, which are much improved over those of their carboneous counterparts, namely, carbon nanotubes (CNTs). Gas separation processes at high temperatures and pressures may be improved by developing mixed-matrix membranes that contain SiCNTs. Such nanotubes are also of interest in other important processes, such as hydrogen production and its storage, as well as separation by supercritical adsorption. The structural parameters of the nanotubes, i.e., their diameter, curvature, and chirality, as well as the interaction strength between the gases and the nanotubes' walls, play a fundamental role in efficient use of the SiCNTs in such processes. We employ molecular dynamics simulations in order to examine the adsorption and diffusion of N(2), H(2), CO(2), CH(4), and n-C(4)H(10) in the SiCNTs, as a function of the pressure and the type of the nanotubes, namely, the zigzag, armchair, and chiral tubes. The simulations indicate the strong effect of the nanotubes' chirality and curvature on the pressure dependence of the adsorption isotherms and the self-diffusivities. Detailed comparison is made between the results and those for the CNTs. In particular, we find that the adsorption capacity of the SiCNTs for hydrogen is higher than the CNTs' under the conditions that we have studied.

Molecular dynamics simulations of adsorption and diffusion of gases in silicon-carbide nanotubes

NASA Astrophysics Data System (ADS)

Malek, Kourosh; Sahimi, Muhammad

2010-01-01

Silicon carbide nanotubes (SiCNTs) are new materials with excellent properties, such as high thermal stability and mechanical strength, which are much improved over those of their carboneous counterparts, namely, carbon nanotubes (CNTs). Gas separation processes at high temperatures and pressures may be improved by developing mixed-matrix membranes that contain SiCNTs. Such nanotubes are also of interest in other important processes, such as hydrogen production and its storage, as well as separation by supercritical adsorption. The structural parameters of the nanotubes, i.e., their diameter, curvature, and chirality, as well as the interaction strength between the gases and the nanotubes' walls, play a fundamental role in efficient use of the SiCNTs in such processes. We employ molecular dynamics simulations in order to examine the adsorption and diffusion of N2, H2, CO2, CH4, and n-C4H10 in the SiCNTs, as a function of the pressure and the type of the nanotubes, namely, the zigzag, armchair, and chiral tubes. The simulations indicate the strong effect of the nanotubes' chirality and curvature on the pressure dependence of the adsorption isotherms and the self-diffusivities. Detailed comparison is made between the results and those for the CNTs. In particular, we find that the adsorption capacity of the SiCNTs for hydrogen is higher than the CNTs' under the conditions that we have studied.

Spontaneous formation of polyglutamine nanotubes with molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Laghaei, Rozita; Mousseau, Normand

2010-04-01

Expansion of polyglutamine (polyQ) beyond the pathogenic threshold (35-40 Gln) is associated with several neurodegenerative diseases including Huntington's disease, several forms of spinocerebellar ataxias and spinobulbar muscular atrophy. To determine the structure of polyglutamine aggregates we perform replica-exchange molecular dynamics simulations coupled with the optimized potential for effective peptide forcefield. Using a range of temperatures from 250 to 700 K, we study the aggregation kinetics of the polyglutamine monomer and dimer with chain lengths from 30 to 50 residues. All monomers show a similar structural change at the same temperature from α-helical structure to random coil, without indication of any significant β-strand. For dimers, by contrast, starting from random structures, we observe spontaneous formation of antiparallel β-sheets and triangular and circular β-helical structures for polyglutamine with 40 residues in a 400 ns 50 temperature replica-exchange molecular dynamics simulation (total integrated time 20 μs). This ˜32 Å diameter structure reorganizes further into a tight antiparallel double-stranded ˜22 Å nanotube with 22 residues per turn close to Perutz' model for amyloid fibers as water-filled nanotubes. This diversity of structures suggests the existence of polymorphism for polyglutamine with possibly different pathways leading to the formation of toxic oligomers and to fibrils.

Optimization of Designs for Nanotube-based Scanning Probes

NASA Technical Reports Server (NTRS)

Harik, V. M.; Gates, T. S.; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

Optimization of designs for nanotube-based scanning probes, which may be used for high-resolution characterization of nanostructured materials, is examined. Continuum models to analyze the nanotube deformations are proposed to help guide selection of the optimum probe. The limitations on the use of these models that must be accounted for before applying to any design problem are presented. These limitations stem from the underlying assumptions and the expected range of nanotube loading, end conditions, and geometry. Once the limitations are accounted for, the key model parameters along with the appropriate classification of nanotube structures may serve as a basis for the design optimization of nanotube-based probe tips.

Theoretical study of the structural and electronic properties of novel stanene-based buckled nanotubes and their adsorption behaviors

NASA Astrophysics Data System (ADS)

Abbasi, Amirali; Sardroodi, Jaber Jahanbin; Ebrahimzadeh, Alireza Rastkar; Yaghoobi, Mina

2018-03-01

Density functional theory calculations were performed to investigate the geometrical, electronic and adsorption properties of stanene based nanotubes in order to fully exploit the gas sensing capability of these nanotubes. The strain energy, structural parameters and electronic properties of stanene-based nanotubes with armchair and zigzag chirality with various diameters were examined in detail. The results show that, these nanotubes have a buckled structure, in which the tin atoms were arranged in chair-like honeycomb configuration. Calculated strain energy for considered nanotubes are relatively small compared to some other nanotubes pointed to flexibility of stanene mono layer. It was found that the strain energies for (4, 0), (5, 0) and (6, 0) nanotubes have negative values, indicating their stability with respect to stanene nanosheet. The band structure calculations reveal that the armchair nanotubes are semiconductors with two maximums with nearly same energies in valence band. However, the zigzag ones show both conductor and semiconductor behaviors by direct band gap in ᴦ point. Also the spatial distribution of molecular orbitals in valence band maximums and conduction band minimums were presented and discussed. Moreover, the adsorption behaviors of (6, 6) and (8, 8) nanotubes as chemical O3 detection device were investigated in detail. We found that O3 molecule dissociates into O2 over the considered nanotubes, being an effective strategy to help in the reduction of the concentration of these harmful pollutants in the environment. The results also suggest that O3 dissociation over the (6, 6) nanotube is more favorable in energy than that on the (8, 8) nanotube. The results present a great potential of stanene based nanotube for application as a highly sensitive ozone gas sensor.

Thermal Conductivity of Single-Walled Carbon Nanotube with Internal Heat Source Studied by Molecular Dynamics Simulation

NASA Astrophysics Data System (ADS)

Li, Yuan-Wei; Cao, Bing-Yang

2013-12-01

The thermal conductivity of (5, 5) single-walled carbon nanotubes (SWNTs) with an internal heat source is investigated by using nonequilibrium molecular dynamics (NEMD) simulation incorporating uniform heat source and heat source-and-sink schemes. Compared with SWNTs without an internal heat source, i.e., by a fixed-temperature difference scheme, the thermal conductivity of SWNTs with an internal heat source is much lower, by as much as half in some cases, though it still increases with an increase of the tube length. Based on the theory of phonon dynamics, a function called the phonon free path distribution is defined to develop a simple one-dimensional heat conduction model considering an internal heat source, which can explain diffusive-ballistic heat transport in carbon nanotubes well.

Carbon Nanotube-Based Membrane for Light-Driven, Simultaneous Proton and Electron Transport

DOE PAGES

Pilgrim, Gregory A.; Amori, Amanda R.; Hou, Zhentao; ...

2016-12-07

Here we discuss the photon driven transport of protons and electrons over hundreds of microns through a membrane based on vertically aligned single walled carbon nanotubes (SWNTs). Electrons are photogenerated in colloidal CdSe quantum dots that have been noncovalently attached to the carbon nanotube membrane and can be delivered at potentials capable of reducing earth-abundant molecular catalysts that perform proton reduction. Proton transport is driven by the electron photocurrent and is shown to be faster through the SWNT based membrane than through the commercial polymer Nafion. Furthermore, the potential utility of SWNT membranes for solar water splitting applications is demonstratedmore » through their excellent proton and electron transport properties as well as their ability to interact with other components of water splitting systems, such as small molecule electron acceptors.« less

Novel polyelectrolyte complex based carbon nanotube composite architectures

NASA Astrophysics Data System (ADS)

Razdan, Sandeep

This study focuses on creating novel architectures of carbon nanotubes using polyelectrolytes. Polyelectrolytes are unique polymers possessing resident charges on the macromolecular chains. This property, along with their biocompatibility (true for most polymers used in this study) makes them ideal candidates for a variety of applications such as membranes, drug delivery systems, scaffold materials etc. Carbon nanotubes are also unique one-dimensional nanoscale materials that possess excellent electrical, mechanical and thermal properties owing to their small size, high aspect ratio, graphitic structure and strength arising from purely covalent bonds in the molecular structure. The present study tries to investigate the synthesis processes and material properties of carbon nanotube composites comprising of polyelectrolyte complexes. Carbon nanotubes are dispersed in a polyelectrolyte and are induced into taking part in a complexation process with two oppositely charged polyelectrolytes. The resulting stoichiometric precipitate is then drawn into fiber form and dried as such. The material properties of the carbon nanotube fibers were characterized and related to synthesis parameters and material interactions. Also, an effort was made to understand and predict fiber morphology resulting from the complexation and drawing process. The study helps to delineate the synthesis and properties of the said polyelectrolyte complex-carbon nanotube architectures and highlights useful properties, such as electrical conductivity and mechanical strength, which could make these structures promising candidates for a variety of applications.

Unified equivalent circuit model for carbon nanotube-based nanocomposites.

PubMed

Zhao, Chaoyang; Yuan, Weifeng; Zhao, Yangzhou; Hu, Ning; Gu, Bin; Liu, Haidong; Alamusi

2018-07-27

Carbon nanotubes form a complex network in nanocomposites. In the network, the configuration of the nanotubes is various. A carbon nanotube may be curled or straight, and it may be parallel or crossed to another. As a result, carbon nanotube-based composites exhibit integrated characteristics of inductor, capacitor and resistor. In this work, it is hypothesised that carbon nanotube-based composites all adhere to a RLC interior circuit. To verify the hypothesis, three different composites, viz multi-walled carbon nanotube/polyvinylidene fluoride (MWCNT/PVDF), multi-walled carbon nanotube/epoxy (MWCNT/EP), multi-walled carbon nanotube/polydimethylsiloxane (MWCNT/PDMS) were fabricated and tested. The resistances and the dielectric loss tangent (tanδ) of the materials were measured in direct and alternating currents. The measurement shows that the value of tanδ is highly affected by the volume fraction of MWCNT in the composites. The experimental results prove that the proposed RLC equivalent circuit model can fully describe the electrical properties of the MWCNT network in nanocomposites. The RLC model provides a new route to detect the inductance and capacitance of carbon nanotubes. Moreover, the model also indicates that the carbon nanotube-based composite films may be used to develop wireless strain sensors.

Investigating interfacial contact configuration and behavior of single-walled carbon nanotube-based nanodevice with atomistic simulations

NASA Astrophysics Data System (ADS)

Cui, Jianlei; Zhang, Jianwei; He, Xiaoqiao; Mei, Xuesong; Wang, Wenjun; Yang, Xinju; Xie, Hui; Yang, Lijun; Wang, Yang

2017-03-01

Carbon nanotubes (CNTs), including single-walled carbon nanotubes (SWNTs) and multi-walled carbon nanotubes (MWNTs), are considered to be the promising candidates for next-generation interconnects with excellent physical and chemical properties ranging from ultrahigh mechanical strength, to electrical properties, to thermal conductivity, to optical properties, etc. To further study the interfacial contact configurations of SWNT-based nanodevice with a 13.56-Å diameter, the corresponding simulations are carried out with the molecular dynamic method. The nanotube collapses dramatically into the surface with the complete collapse on the Au/Ag/graphite electrode surface and slight distortion on the Si/SiO2 substrate surface, respectively. The related dominant mechanism is studied and explained. Meanwhile, the interfacial contact configuration and behavior, depended on other factors, are also analyzed in this article.

Carbon nanotube based hybrid nanostructures: Synthesis and applications

NASA Astrophysics Data System (ADS)

Ou, Fung Suong

Hybrid nanostructures are fascinating materials for their promising applications in future nanoelectronics, electrical interconnects and energy storage devices. Practical ways of connecting individual carbon nanotubes to metal contacts for their use as interconnects and in electronic devices have been challenging. In this thesis, carbon nanotube based hybrids that combine the best properties of carbon nanotubes and metal nanowires have been fabricated. The electrical properties and Raman spectra of the hybrid nanowires are also studied. This thesis will focus on our recent results in the development of carbon nanotube hybrids for various applications. Various hybrid structures of multiwalled carbon nanotubes and metal nanowires can be fabricated using a combination of electrodeposition and chemical vapor deposition techniques. Controlled fabrication of multi-segmented structures will be studied. Several novel applications of these structures, for example, as electrodes in ultra-high power supercapacitors, multi-functional smart materials are also studied. The thesis will also highlight the development of carbon nanotube hybrids based smart materials. Hybrid nanowires with hydrophobic carbon nanotube tails and hydrophilic metal nanowire heads, allows for the assembly of spheres in solution. The design and manipulation of these carbon nanotube hybrids based smart structures for various novel applications will be discussed. Such new class of carbon nanotube hybrids surfactants are likely to lead as new tools in various fields such as microfluidics or water purification. In addition, we will also look at other variations of hybrid nanostructures fabricated from our method.

Single walled boron nitride nanotube-based biosensor: an atomistic finite element modelling approach.

PubMed

Panchal, Mitesh B; Upadhyay, Sanjay H

2014-09-01

The unprecedented dynamic characteristics of nanoelectromechanical systems make them suitable for nanoscale mass sensing applications. Owing to superior biocompatibility, boron nitride nanotubes (BNNTs) are being increasingly used for such applications. In this study, the feasibility of single walled BNNT (SWBNNT)-based bio-sensor has been explored. Molecular structural mechanics-based finite element (FE) modelling approach has been used to analyse the dynamic behaviour of SWBNNT-based biosensors. The application of an SWBNNT-based mass sensing for zeptogram level of mass has been reported. Also, the effect of size of the nanotube in terms of length as well as different chiral atomic structures of SWBNNT has been analysed for their sensitivity analysis. The vibrational behaviour of SWBNNT has been analysed for higher-order modes of vibrations to identify the intermediate landing position of biological object of zeptogram scale. The present molecular structural mechanics-based FE modelling approach is found to be very effectual to incorporate different chiralities of the atomic structures. Also, different boundary conditions can be effectively simulated using the present approach to analyse the dynamic behaviour of the SWBNNT-based mass sensor. The presented study has explored the potential of SWBNNT, as a nanobiosensor having the capability of zeptogram level mass sensing.

Magnetic dummy molecularly imprinted polymers based on multi-walled carbon nanotubes for rapid selective solid-phase extraction of 4-nonylphenol in aqueous samples.

PubMed

Rao, Wei; Cai, Rong; Yin, Yuli; Long, Fang; Zhang, Zhaohui

2014-10-01

In this paper, a highly selective sample clean-up procedure combining magnetic dummy molecular imprinting with solid-phase extraction was developed for rapid separation and determination of 4-nonylphenol (NP) in the environmental water samples. The magnetic dummy molecularly imprinted polymers (mag-DMIPs) based on multi-walled carbon nanotubes were successfully synthesized with a surface molecular imprinting technique using 4-tert-octylphenol as the dummy template and tetraethylorthosilicate as the cross-linker. The maximum adsorption capacity of the mag-DMIPs for NP was 52.4 mg g(-1) and it took about 20 min to achieve the adsorption equilibrium. The mag-DMIPs exhibited the specific selective adsorption toward NP. Coupled with high performance liquid chromatography analysis, the mag-DMIPs were used to extract solid-phase and detect NP in real water samples successfully with the recoveries of 88.6-98.1%. Copyright © 2014 Elsevier B.V. All rights reserved.

Selective Functionalization of Carbon Nanotubes: Part II

NASA Technical Reports Server (NTRS)

Meyyappan, Meyya; Khare, Bishun

2010-01-01

An alternative method of low-temperature plasma functionalization of carbon nanotubes provides for the simultaneous attachment of molecular groups of multiple (typically two or three) different species or different mixtures of species to carbon nanotubes at different locations within the same apparatus. This method is based on similar principles, and involves the use of mostly the same basic apparatus, as those of the methods described in "Low-Temperature Plasma Functionalization of Carbon Nanotubes" (ARC-14661-1), NASA Tech Briefs, Vol. 28, No. 5 (May 2004), page 45. The figure schematically depicts the basic apparatus used in the aforementioned method, with emphasis on features that distinguish the present alternative method from the other. In this method, one exploits the fact that the composition of the deposition plasma changes as the plasma flows from its source in the precursor chamber toward the nanotubes in the target chamber. As a result, carbon nanotubes mounted in the target chamber at different flow distances (d1, d2, d3 . . .) from the precursor chamber become functionalized with different species or different mixtures of species. In one series of experiments to demonstrate this method, N2 was used as the precursor gas. After the functionalization process, the carbon nanotubes from three different positions in the target chamber were examined by Fourier-transform infrared spectroscopy to identify the molecular groups that had become attached. On carbon nanotubes from d1 = 1 cm, the attached molecular groups were found to be predominantly C-N and C=N. On carbon nanotubes from d2 = 2.5 cm, the attached molecular groups were found to be predominantly C-(NH)2 and/or C=NH2. (The H2 was believed to originate as residual hydrogen present in the nanotubes.) On carbon nanotubes from d3 = 7 cm no functionalization could be detected - perhaps, it was conjectured, because this distance is downstream of the plasma source, all of the free ions and free radicals of

Conductance of carbon based macro-molecular structures

NASA Astrophysics Data System (ADS)

Stafström, S.; Hansson, A.; Paulsson, M.

2000-11-01

Electron transport through metallic nanotubes and stacks of wide bandgap polyaromatic hydrocarbons (PAH) are studied theoretically using the Landauer formalism. These two systems constitute examples of different types of carbon based nanostructured materials of potential use in molecular electronics. The studies are carried out for structures with finite length that bridge two contact pads. In the case of perfect metallic nanotubes, the current is observed to increase stepwise with the applied voltage and the resistance is independent on the length of the tube. In the PAH stacks, the off resonance tunneling conductance decreases exponentially with the number of molecules in the stack and shows a near linear increase with the number of carbon atoms in each molecule.

Detection Of Uric Acid Based On Multi-Walled Carbon Nanotubes Polymerized With A Layer Of Molecularly Imprinted PMAA

NASA Astrophysics Data System (ADS)

Chen, Po-Yen; Lin, Chia-Yu; Ho, Kuo-Chuan

2009-05-01

A molecularly imprinted poly-metharylic acid (PMAA), polymerizing on the surface of multi-walled carbon nanotube (MWCNT), was synthesized. The MWCNT was modified by a layer of carboxylic acid and reacted with EDC and NHS to activate the carboxylic acid, which was prepared for the purpose of bonding allyl amine and getting an unsaturated side chain (-C=C). The resultant structure is abbreviated as MWCNTs-CH=CH2. It is well known that the vinyl group side chain provides good attachment between the MWCNTs and the molecularly imprinted polymer (MIP). The MIP based on PMAA was polymerized on the surface of MWCNTs-CH=CH2 with the addition of uric acid (UA). The non-imprinted polymer (NIP) was polymerized without adding UA. The adsorbed amount of UA approached the equilibrium value upon 60 min adsorption. The adsorption isotherm was obtained by immersing 10 mg of MIP or NIP in 5 mL aqueous solution containing different concentrations of UA. The adsorbed amounts were measured via a UV-Vis spectrometer at a wavelength of 292 nm. From the adsorption isotherm, it is seen that the MIP particles possess a good imprinting efficiency of about 4.41.

Binding and condensation of plasmid DNA onto functionalized carbon nanotubes: toward the construction of nanotube-based gene delivery vectors.

PubMed

Singh, Ravi; Pantarotto, Davide; McCarthy, David; Chaloin, Olivier; Hoebeke, Johan; Partidos, Charalambos D; Briand, Jean-Paul; Prato, Maurizio; Bianco, Alberto; Kostarelos, Kostas

2005-03-30

Carbon nanotubes (CNTs) constitute a class of nanomaterials that possess characteristics suitable for a variety of possible applications. Their compatibility with aqueous environments has been made possible by the chemical functionalization of their surface, allowing for exploration of their interactions with biological components including mammalian cells. Functionalized CNTs (f-CNTs) are being intensively explored in advanced biotechnological applications ranging from molecular biosensors to cellular growth substrates. We have been exploring the potential of f-CNTs as delivery vehicles of biologically active molecules in view of possible biomedical applications, including vaccination and gene delivery. Recently we reported the capability of ammonium-functionalized single-walled CNTs to penetrate human and murine cells and facilitate the delivery of plasmid DNA leading to expression of marker genes. To optimize f-CNTs as gene delivery vehicles, it is essential to characterize their interactions with DNA. In the present report, we study the interactions of three types of f-CNTs, ammonium-functionalized single-walled and multiwalled carbon nanotubes (SWNT-NH3+; MWNT-NH3+), and lysine-functionalized single-walled carbon nanotubes (SWNT-Lys-NH3+), with plasmid DNA. Nanotube-DNA complexes were analyzed by scanning electron microscopy, surface plasmon resonance, PicoGreen dye exclusion, and agarose gel shift assay. The results indicate that all three types of cationic carbon nanotubes are able to condense DNA to varying degrees, indicating that both nanotube surface area and charge density are critical parameters that determine the interaction and electrostatic complex formation between f-CNTs with DNA. All three different f-CNT types in this study exhibited upregulation of marker gene expression over naked DNA using a mammalian (human) cell line. Differences in the levels of gene expression were correlated with the structural and biophysical data obtained for the f

Tensile Strength of Carbon Nanotubes Under Realistic Temperature and Strain Rate

NASA Technical Reports Server (NTRS)

Wei, Chen-Yu; Cho, Kyeong-Jae; Srivastava, Deepak; Biegel, Bryan (Technical Monitor)

2002-01-01

Strain rate and temperature dependence of the tensile strength of single-wall carbon nanotubes has been investigated with molecular dynamics simulations. The tensile failure or yield strain is found to be strongly dependent on the temperature and strain rate. A transition state theory based predictive model is developed for the tensile failure of nanotubes. Based on the parameters fitted from high-strain rate and temperature dependent molecular dynamics simulations, the model predicts that a defect free micrometer long single-wall nanotube at 300 K, stretched with a strain rate of 1%/hour, fails at about 9 plus or minus 1% tensile strain. This is in good agreement with recent experimental findings.

Negative effect of nanoconfinement on water transport across nanotube membranes

NASA Astrophysics Data System (ADS)

Zhao, Kuiwen; Wu, Huiying; Han, Baosan

2017-10-01

Nanoconfinement environments are commonly considered advantageous for ultrafast water flow across nanotube membranes. This study illustrates that nanoconfinement has a negative effect on water transport across nanotube membranes based on molecular dynamics simulations. Although water viscosity and the friction coefficient evidently decrease because of nanoconfinement, water molecular flux and flow velocity across carbon nanotubes decrease sharply with the pore size of nanotubes. The enhancement of water flow across nanotubes induced by the decreased friction coefficient and water viscosity is markedly less prominent than the negative effect induced by the increased flow barrier as the nanotube size decreases. The decrease in water flow velocity with the pore size of nanotubes indicates that nanoconfinement is not essential for the ultrafast flow phenomenon. In addition, the relationship between flow velocity and water viscosity at different temperatures is investigated at different temperatures. The results indicate that flow velocity is inversely proportional to viscosity for nanotubes with a pore diameter above 1 nm, thereby indicating that viscosity is still an effective parameter for describing the effect of temperature on the fluid transport at the nanoscale.

Fracture of Carbon Nanotube - Amorphous Carbon Composites: Molecular Modeling

NASA Technical Reports Server (NTRS)

Jensen, Benjamin D.; Wise, Kristopher E.; Odegard, Gregory M.

2015-01-01

Carbon nanotubes (CNTs) are promising candidates for use as reinforcements in next generation structural composite materials because of their extremely high specific stiffness and strength. They cannot, however, be viewed as simple replacements for carbon fibers because there are key differences between these materials in areas such as handling, processing, and matrix design. It is impossible to know for certain that CNT composites will represent a significant advance over carbon fiber composites before these various factors have been optimized, which is an extremely costly and time intensive process. This work attempts to place an upper bound on CNT composite mechanical properties by performing molecular dynamics simulations on idealized model systems with a reactive forcefield that permits modeling of both elastic deformations and fracture. Amorphous carbon (AC) was chosen for the matrix material in this work because of its structural simplicity and physical compatibility with the CNT fillers. It is also much stiffer and stronger than typical engineering polymer matrices. Three different arrangements of CNTs in the simulation cell have been investigated: a single-wall nanotube (SWNT) array, a multi-wall nanotube (MWNT) array, and a SWNT bundle system. The SWNT and MWNT array systems are clearly idealizations, but the SWNT bundle system is a step closer to real systems in which individual tubes aggregate into large assemblies. The effect of chemical crosslinking on composite properties is modeled by adding bonds between the CNTs and AC. The balance between weakening the CNTs and improving fiber-matrix load transfer is explored by systematically varying the extent of crosslinking. It is, of course, impossible to capture the full range of deformation and fracture processes that occur in real materials with even the largest atomistic molecular dynamics simulations. With this limitation in mind, the simulation results reported here provide a plausible upper limit on

Using molecular dynamics simulations and finite element method to study the mechanical properties of nanotube reinforced polyethylene and polyketone

NASA Astrophysics Data System (ADS)

Rouhi, S.; Alizadeh, Y.; Ansari, R.; Aryayi, M.

2015-09-01

Molecular dynamics simulations are used to study the mechanical behavior of single-walled carbon nanotube reinforced composites. Polyethylene and polyketone are selected as the polymer matrices. The effects of nanotube atomic structure and diameter on the mechanical properties of polymer matrix nanocomposites are investigated. It is shown that although adding nanotube to the polymer matrix raises the longitudinal elastic modulus significantly, the transverse tensile and shear moduli do not experience important change. As the previous finite element models could not be used for polymer matrices with the atom types other than carbon, molecular dynamics simulations are used to propose a finite element model which can be used for any polymer matrices. It is shown that this model can predict Young’s modulus with an acceptable accuracy.

Formation of Carbon Nanotube Based Gears: Quantum Chemistry and Molecular Mechanics Study of the Electrophilic Addition of o-Benzyne to Fullerenes, Graphene, and Nanotubes

NASA Technical Reports Server (NTRS)

Jaffe, Richard; Han, Jie; Globus, Al; Chancellor, Marisa K. (Technical Monitor)

1997-01-01

Considerable progress has been made in recent years in chemical functionalization of fullerene molecules. In some cases, the predominant reaction products are different from those obtained (using the same reactants) from polycyclic aromatic hydrocarbons (PAHs). One such example is the cycloaddition of o-benzyne to C60. It is well established that benzyne adds across one of the rings in naphthalene, anthracene and other PAHs forming the [2+4] cycloaddition product (benzobicyclo[2.2.2.]-octatriene with naphthalene and triptycene with anthracene). However, Hoke et al demonstrated that the only reaction path for o-benzyne with C60 leads to the [2+2] cycloaddition product in which benzyne adds across one of the interpentagonal bonds (forming a cyclobutene ring in the process). Either reaction product results in a loss of aromaticity and distortion of the PAH or fullerene substrate, and in a loss of strain in the benzyne. It is not clear, however, why different products are preferred in these cases. In the current paper, we consider the stability of benzyne-nanotube adducts and the ability of Brenner's potential energy model to describe the structure and stability of these adducts. The Brenner potential has been widely used for describing diamondoid and graphitic carbon. Recently it has also been used for molecular mechanics and molecular dynamics simulations of fullerenes and nanotubes. However, it has not been tested for the case of functionalized fullerenes (especially with highly strained geometries). We use the Brenner potential for our companion nanogear simulations and believe that it should be calibrated to insure that those simulations are physically reasonable. In the present work, Density Functional theory (DFT) calculations are used to determine the preferred geometric structures and energetics for this calibration. The DFT method is a kind of ab initio quantum chemistry method for determining the electronic structure of molecules. For a given basis set

Supported lipid bilayer/carbon nanotube hybrids

NASA Astrophysics Data System (ADS)

Zhou, Xinjian; Moran-Mirabal, Jose M.; Craighead, Harold G.; McEuen, Paul L.

2007-03-01

Carbon nanotube transistors combine molecular-scale dimensions with excellent electronic properties, offering unique opportunities for chemical and biological sensing. Here, we form supported lipid bilayers over single-walled carbon nanotube transistors. We first study the physical properties of the nanotube/supported lipid bilayer structure using fluorescence techniques. Whereas lipid molecules can diffuse freely across the nanotube, a membrane-bound protein (tetanus toxin) sees the nanotube as a barrier. Moreover, the size of the barrier depends on the diameter of the nanotube-with larger nanotubes presenting bigger obstacles to diffusion. We then demonstrate detection of protein binding (streptavidin) to the supported lipid bilayer using the nanotube transistor as a charge sensor. This system can be used as a platform to examine the interactions of single molecules with carbon nanotubes and has many potential applications for the study of molecular recognition and other biological processes occurring at cell membranes.

Tunable controlled release of molecular species from Halloysite nanotubes

NASA Astrophysics Data System (ADS)

Elumalai, Divya Narayan

Encouraged by potential applications in rust coatings, self-healing composites, selective delivery of drugs, and catalysis, the transport of molecular species through Halloysite nanotubes (HNTs), specifically the storage and controlled release of these molecules, has attracted strong interest in recent years. HNTs are a naturally occurring biocompatible nanomaterial that are abundantly and readily available. They are alumosilicate based tubular clay nanotubes with an inner lumen of 15 nm and a length of 600-900 nm. The size of the inner lumen of HNTs may be adjusted by etching. The lumen can be loaded with functional agents like antioxidants, anticorrosion agents, flame-retardant agents, drugs, or proteins, allowing for a sustained release of these agents for hours. The release times can be further tuned for days and months by the addition of tube end-stoppers. In this work a three-dimensional, time-quantified Monte Carlo model that efficiently describes diffusion through and from nanotubes is implemented. Controlled delivery from Halloysite Nanotubes (HNT) is modeled based on interactions between the HNT's inner wall and the nanoparticles (NP) and among NPs themselves. The model was validated using experimental data published in the literature. The validated model is then used to study the effect of multiple parameters like HNT diameter and length, particle charge, ambient temperature and the creation of smart caps at the tube ends on the release of encapsulated NPs. The results show that release profiles depend on the size distribution of the HNT batch used for the experiment, as delivery is sensitive to HNT lumen and length. The effect of the addition of end-caps to the HNTs, on the rate of release of encapsulated NPs is also studied here. The results show that the release profiles are significantly affected by the addition of end caps to the HNTs and is sensitive to the end-cap pore lumen. A very good agreement with the experiment is observed when a weight

Calculation of Non-Bonded Forces Due to Sliding of Bundled Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Frankland, S. J. V.; Bandorawalla, T.; Gates, T. S.

2003-01-01

An important consideration for load transfer in bundles of single-walled carbon nanotubes is the nonbonded (van der Waals) forces between the nanotubes and their effect on axial sliding of the nanotubes relative to each other. In this research, the non-bonded forces in a bundle of seven hexagonally packed (10,10) single-walled carbon nanotubes are represented as an axial force applied to the central nanotube. A simple model, based on momentum balance, is developed to describe the velocity response of the central nanotube to the applied force. The model is verified by comparing its velocity predictions with molecular dynamics simulations that were performed on the bundle with different force histories applied to the central nanotube. The model was found to quantitatively predict the nanotube velocities obtained from the molecular dynamics simulations. Both the model and the simulations predict a threshold force at which the nanotube releases from the bundle. This force converts to a shear yield strength of 10.5-11.0 MPa for (10,10) nanotubes in a bundle.

Transport diffusion in deformed carbon nanotubes

NASA Astrophysics Data System (ADS)

Feng, Jiamei; Chen, Peirong; Zheng, Dongqin; Zhong, Weirong

2018-03-01

Using non-equilibrium molecular dynamics and Monte Carlo methods, we have studied the transport diffusion of gas in deformed carbon nanotubes. Perfect carbon nanotube and various deformed carbon nanotubes are modeled as transport channels. It is found that the transport diffusion coefficient of gas does not change in twisted carbon nanotubes, but changes in XY-distortion, Z-distortion and local defect carbon nanotubes comparing with that of the perfect carbon nanotube. Furthermore, the change of transport diffusion coefficient is found to be associated with the deformation factor. The relationship between transport diffusion coefficient and temperature is also discussed in this paper. Our results may contribute to understanding the mechanism of molecular transport in nano-channel.

First-principles modeling of hafnia-based nanotubes.

PubMed

Evarestov, Robert A; Bandura, Andrei V; Porsev, Vitaly V; Kovalenko, Alexey V

2017-09-15

Hybrid density functional theory calculations were performed for the first time on structure, stability, phonon frequencies, and thermodynamic functions of hafnia-based single-wall nanotubes. The nanotubes were rolled up from the thin free layers of cubic and tetragonal phases of HfO 2 . It was shown that the most stable HfO 2 single-wall nanotubes can be obtained from hexagonal (111) layer of the cubic phase. Phonon frequencies have been calculated for different HfO 2 nanolayers and nanotubes to prove the local stability and to find the thermal contributions to their thermodynamic functions. The role of phonons in stability of nanotubes seems to be negligible for the internal energy and noticeable for the Helmholtz free energy. Zone folding approach has been applied to estimate the connection between phonon modes of the layer and nanotubes and to approximate the nanotube thermodynamic properties. It is found that the zone-folding approximation is sufficiently accurate for heat capacity, but less accurate for entropy. The comparison has been done between the properties of TiO 2 , ZrO 2 , and HfO 2 . © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Molecular dynamics simulation of diffusion of gases in a carbon-nanotube-polymer composite

NASA Astrophysics Data System (ADS)

Lim, Seong Y.; Sahimi, Muhammad; Tsotsis, Theodore T.; Kim, Nayong

2007-07-01

Extensive molecular dynamics (MD) simulations were carried out to compute the solubilities and self-diffusivities of CO2 and CH4 in amorphous polyetherimide (PEI) and mixed-matrix PEI generated by inserting single-walled carbon nanotubes into the polymer. Atomistic models of PEI and its composites were generated using energy minimizations, MD simulations, and the polymer-consistent force field. Two types of polymer composite were generated by inserting (7,0) and (12,0) zigzag carbon nanotubes into the PEI structure. The morphologies of PEI and its composites were characterized by their densities, radial distribution functions, and the accessible free volumes, which were computed with probe molecules of different sizes. The distributions of the cavity volumes were computed using the Voronoi tessellation method. The computed self-diffusivities of the gases in the polymer composites are much larger than those in pure PEI. We find, however, that the increase is not due to diffusion of the gases through the nanotubes which have smooth energy surfaces and, therefore, provide fast transport paths. Instead, the MD simulations indicate a squeezing effect of the nanotubes on the polymer matrix that changes the composite polymers’ free-volume distributions and makes them more sharply peaked. The presence of nanotubes also creates several cavities with large volumes that give rise to larger diffusivities in the polymer composites. This effect is due to the repulsive interactions between the polymer and the nanotubes. The solubilities of the gases in the polymer composites are also larger than those in pure PEI, hence indicating larger gas permeabilities for mixed-matrix PEI than PEI itself.

DFT, NBO and molecular docking studies of the adsorption of fluoxetine into and on the surface of simple and sulfur-doped carbon nanotubes

NASA Astrophysics Data System (ADS)

Shahabi, Dana; Tavakol, Hossein

2017-10-01

In this study, noncovalent interactions between Fluoxetine (FX) and different carbon nanotubes (CNTs) or sulfur doped carbon nanotubes (SCNTs) were fully considered using DFT, natural bond orbital (NBO) and molecular docking calculations. Two different CNTs (and SCNTs) with 7,7 and 8,8 chiralities were considered as the adsorbents and the adsorption of FX by these adsorbents were studied in two cases: into the nanotubes and on their surfaces. The results of DFT and NBO calculations proposed that the 8,8 nanotubes are more suitable adsorbents for FX because the energies of their adsorptions are minimum. Population: analyses were also proposed that the adsorption of FX by SCNTs lead to more changes in electronic and sensing properties than the adsorption by CNTs. Moreover, the adsorption energies, obtained from molecular docking calculations (using 94 different models), proposed that the adsorption of FX into (versus out of) the nanotubes, adsorption processes by double-walled or triple-walled (versus single-walled) nanotubes and the adsorption by nanotubes with 8,8 chiralities are the most favorable adsorption processes.

Stable doping of carbon nanotubes via molecular self assembly

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, B.; Chen, Y.; Podzorov, V., E-mail: podzorov@physics.rutgers.edu

2014-10-14

We report a novel method for stable doping of carbon nanotubes (CNT) based on methods of molecular self assembly. A conformal growth of a self-assembled monolayer of fluoroalkyl trichloro-silane (FTS) at CNT surfaces results in a strong increase of the sheet conductivity of CNT electrodes by 60–300%, depending on the CNT chirality and composition. The charge carrier mobility of undoped partially aligned CNT films was independently estimated in a field-effect transistor geometry (~100 cm²V⁻¹s⁻¹). The hole density induced by the FTS monolayer in CNT sheets is estimated to be ~1.8 ×10¹⁴cm⁻². We also show that FTS doping of CNT anodesmore » greatly improves the performance of organic solar cells. This large and stable doping effect, easily achieved in large-area samples, makes this approach very attractive for applications of CNTs in transparent and flexible electronics.« less

Investigation of the interfacial properties of polyurethane/carbon nanotube hybrid composites: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Goclon, Jakub; Panczyk, Tomasz; Winkler, Krzysztof

2018-03-01

Considering the varied applications of hybrid polymer/carbon nanotube composites and the constant progress in the synthesis methods of such materials, we report a theoretical study of interfacial layer formation between pristine single-wall carbon nanotubes (SWCNTs) and polyurethane (PU) using molecular dynamic simulations. We vary the SWCNT diameter and the number of PU chains to examine various PU-SWCNT interaction patterns. Our simulations indicate the important role of intra-chain forces in PU. No regular polymeric structures could be identified on the carbon nanotube surface during the simulations. We find that increasing the SWCNT diameter results in stronger polymer binding. However, higher surface loadings of PU lead to stronger interpenetration by the polymeric segments; this effect is more apparent for SWCNTs with small diameters. Our core finding is that the attached PU binds most strongly to the carbon nanotubes with the largest diameters. Polymer dynamics reveal the loose distribution of PU chains in these systems.

Approximate Solutions for a Self-Folding Problem of Carbon Nanotubes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Y Mikata

2006-08-22

This paper treats approximate solutions for a self-folding problem of carbon nanotubes. It has been observed in the molecular dynamics calculations [1] that a carbon nanotube with a large aspect ratio can self-fold due to van der Waals force between the parts of the same carbon nanotube. The main issue in the self-folding problem is to determine the minimum threshold length of the carbon nanotube at which it becomes possible for the carbon nanotube to self-fold due to the van der Waals force. An approximate mathematical model based on the force method is constructed for the self-folding problem of carbonmore » nanotubes, and it is solved exactly as an elastica problem using elliptic functions. Additionally, three other mathematical models are constructed based on the energy method. As a particular example, the lower and upper estimates for the critical threshold (minimum) length are determined based on both methods for the (5,5) armchair carbon nanotube.« less

Computational design and multivariate optimization of an electrochemical metoprolol sensor based on molecular imprinting in combination with carbon nanotubes.

PubMed

Nezhadali, Azizollah; Mojarrab, Maliheh

2016-06-14

This work describes the development of an electrochemical sensor based on a new molecularly imprinted polymer for detection of metoprolol (MTP) at ultra-trace level. The polypyrrole (PPy) was electrochemically synthesized on the tip of a pencil graphite electrode (PGE) which modified whit functionalized multi-walled carbon nanotubes (MWCNTs). The fabrication process of the sensor was characterized by cyclic voltammetry (CV) and the measurement process was carried out by differential pulse voltammetry (DPV). A computational approach was used to screening functional monomers and polymerization solvent for rational design of molecularly imprinted polymer (MIP). Based on computational results, pyrrole and water were selected as functional monomer and polymerization solvent, respectively. Several significant parameters controlling the performance of the MIP sensor were examined and optimized using multivariate optimization methods such as Plackett-Burman design (PBD) and central composite design (CCD). Under the selected optimal conditions, MIP sensor was showed a linear range from 0.06 to 490 μmol L(-1) MTP, a limit of detection of 2.88 nmol L(-1), a highly reproducible response (RSD 3.9%) and a good selectivity in the presence of structurally related molecules. Furthermore, the applicability of the method was successfully tested with determination of MTP in real samples (tablet, and serum). Copyright © 2016 Elsevier B.V. All rights reserved.

Fluidic nanotubes and devices

DOEpatents

Yang, Peidong [Berkeley, CA; He, Rongrui [El Cerrito, CA; Goldberger, Joshua [Berkeley, CA; Fan, Rong [El Cerrito, CA; Wu, Yiying [Albany, CA; Li, Deyu [Albany, CA; Majumdar, Arun [Orinda, CA

2008-04-08

Fluidic nanotube devices are described in which a hydrophilic, non-carbon nanotube, has its ends fluidly coupled to reservoirs. Source and drain contacts are connected to opposing ends of the nanotube, or within each reservoir near the opening of the nanotube. The passage of molecular species can be sensed by measuring current flow (source-drain, ionic, or combination). The tube interior can be functionalized by joining binding molecules so that different molecular species can be sensed by detecting current changes. The nanotube may be a semiconductor, wherein a tubular transistor is formed. A gate electrode can be attached between source and drain to control current flow and ionic flow. By way of example an electrophoretic array embodiment is described, integrating MEMs switches. A variety of applications are described, such as: nanopores, nanocapillary devices, nanoelectrophoretic, DNA sequence detectors, immunosensors, thermoelectric devices, photonic devices, nanoscale fluidic bioseparators, imaging devices, and so forth.

Fluidic nanotubes and devices

DOEpatents

Yang, Peidong; He, Rongrui; Goldberger, Joshua; Fan, Rong; Wu, Yiying; Li, Deyu; Majumdar, Arun

2010-01-10

Fluidic nanotube devices are described in which a hydrophilic, non-carbon nanotube, has its ends fluidly coupled to reservoirs. Source and drain contacts are connected to opposing ends of the nanotube, or within each reservoir near the opening of the nanotube. The passage of molecular species can be sensed by measuring current flow (source-drain, ionic, or combination). The tube interior can be functionalized by joining binding molecules so that different molecular species can be sensed by detecting current changes. The nanotube may be a semiconductor, wherein a tubular transistor is formed. A gate electrode can be attached between source and drain to control current flow and ionic flow. By way of example an electrophoretic array embodiment is described, integrating MEMs switches. A variety of applications are described, such as: nanopores, nanocapillary devices, nanoelectrophoretic, DNA sequence detectors, immunosensors, thermoelectric devices, photonic devices, nanoscale fluidic bioseparators, imaging devices, and so forth.

Probing the structure and function of biopolymer-carbon nanotube hybrids with molecular dynamics

NASA Astrophysics Data System (ADS)

Johnson, Robert R.

2009-12-01

Nanoscience deals with the characterization and manipulation of matter on the atomic/molecular size scale in order to deepen our understanding of condensed matter and develop revolutionary technology. Meeting the demands of the rapidly advancing nanotechnological frontier requires novel, multifunctional nanoscale materials. Among the most promising nanomaterials to fulfill this need are biopolymer-carbon nanotube hybrids (Bio-CNT). Bio-CNT consists of a single-walled carbon nanotube (CNT) coated with a self-assembled layer of biopolymers such as DNA or protein. Experiments have demonstrated that these nanomaterials possess a wide range of technologically useful properties with applications in nanoelectronics, medicine, homeland security, environmental safety and microbiology. However, a fundamental understanding of the self-assembly mechanics, structure and energetics of Bio-CNT is lacking. The objective of this thesis is to address this deficiency through molecular dynamics (MD) simulation, which provides an atomic-scale window into the behavior of this unique nanomaterial. MD shows that Bio-CNT composed of single-stranded DNA (ssDNA) self-assembles via the formation of high affinity contacts between DNA bases and the CNT sidewall. Calculation of the base-CNT binding free energy by thermodynamic integration reveals that these contacts result from the attractive pi--pi stacking interaction. Binding affinities follow the trend G > A > T > C. MD reveals that long ssDNA sequences are driven into a helical wrapping about CNT with a sub-10 nm pitch by electrostatic and torsional interactions in the backbone. A large-scale replica exchange molecular dynamics simulation reveals that ssDNA-CNT hybrids are disordered. At room temperature, ssDNA can reside in several low-energy conformations that contain a sequence-specific arrangement of bases detached from CNT surface. MD demonstrates that protein-CNT hybrids composed of the Coxsackie-adenovirus receptor are biologically

Controlled, Site-Specific Functionalization of Carbon Nanotubes with Diazonium Salts

NASA Technical Reports Server (NTRS)

Tour, James M.

2013-01-01

This work uses existing technologies to prepare a crossbar architecture of nano tubes, wherein one nanotube is fixed to a substrate, and a second nanotube is suspended a finite distance above. Both nano tubes can be individually addressed electrically. Application of opposite potentials to the two tubes causes the top tube to deform and to essentially come into contact with the lower tube. Contact here refers not to actual, physical contact, but rather within an infinitesimally small distance referred to as van der Walls contact, in which the entities may influence each other on a molecular and electronic scale. First, the top tube is physically deformed, leading to a potentially higher chemical reactivity at the point of deformation, based on current understanding of the effects of curvature strain on reactivity. This feature would allow selective functionalization at the junction via reaction with diazonium salts. Secondly, higher potential is achieved at the point of "cross" between the tubes. In a pending patent application, a method is claimed for directed self-assembly of molecular components onto the surface of metal or conductive materials by application of potential to the metal or conductive surface. In another pending patent application, a method is claimed for attaching molecules to the surface of nanotubes via the use of reactive diazonium salts. In the present invention, the directed functionalization of the crossed-nanotube junctions by applying a potential to the ends of the nanotubes in the presence of reactive diazonium slats, or other reactive molecular species is claimed. The diazonium salts are directed by the potential existing at the junction to react with the surface of the nanotube, thus placing functional molecular components at the junctions. The crossed nano tubes therefore provide a method of directly addressing the functionalized molecules, which have been shown to function as molecular switches, molecular wires, and in other

Carbon nanotube-based biosensors

NASA Astrophysics Data System (ADS)

Ramoni, Roberto; Staiano, Maria; Bellucci, Stefano; Grycznyski, Ignacy; Grycznyski, Zygmunt; Crescenzo, Roberta; Iozzino, Luisa; Bharill, Shashank; Conti, Virna; Grolli, Stefano; D'Auria, Sabato

2008-11-01

An easy and rapid detection of hazardous compounds is crucial for making on-the-spot irreversible decisions at airport security gates, luggage storage rooms, and other crowded public places, such as stadia, concert halls, etc. In the present study we carried out a preliminary investigation into the possibility of utilizing as advanced nano-biosensors a mutant form of the bovine odorant-binding protein (bOBP) immobilized onto carbon nanotubes. In particular, after immobilization of the protein on the carbon nanotubes we developed a competitive resonance energy transfer (RET) assay between the protein tryptophan residues located at the positions 17 and 133 (W17 and W133) and the 1-amino-anthracene (AMA), a molecule that fits in the binding site of bOBP. The bOBP-AMA complex emitted light in the visible region upon excitation of the Trp donors. However, the addition of an odorant molecule to the bOBP-AMA complex displaced AMA from the binding site making the carbon nanotubes colorless. The results presented in this work are very promising for the realization of a color on/ color off b-OBP-based biosensor for the initial indication of hazardous compounds in the environment.

Photodetector based on carbon nanotubes

NASA Astrophysics Data System (ADS)

Pavlov, A.; Kitsyuk, E.; Ryazanov, R.; Timoshenkov, V.; Adamov, Y.

2015-09-01

Photodetector based on carbon nanotubes (CNT) was investigated. Sensors were done on quartz and silicon susbtrate. Samples of photodetectors sensors were produced by planar technology. This technology included deposition of first metal layer (Al), lithography for pads formation, etching, and formation of local catalyst area by inverse lithography. Vertically-aligned multi-wall carbon nanotubes were directly synthesized on substrate by PECVD method. I-V analysis and spectrum sensitivity of photodetector were investigated for 0.4 μm - 1.2 μm wavelength. Resistivity of CNT layers over temperature was detected in the range of -20°C to 100°C.

Rotational actuator of motor based on carbon nanotubes

DOEpatents

Zettl, Alexander K.; Fennimore, Adam M.; Yuzvinsky, Thomas D.

2008-11-18

A rotational actuator/motor based on rotation of a carbon nanotube is disclosed. The carbon nanotube is provided with a rotor plate attached to an outer wall, which moves relative to an inner wall of the nanotube. After deposit of a nanotube on a silicon chip substrate, the entire structure may be fabricated by lithography using selected techniques adapted from silicon manufacturing technology. The structures to be fabricated may comprise a multiwall carbon nanotube (MWNT), two in plane stators S1, S2 and a gate stator S3 buried beneath the substrate surface. The MWNT is suspended between two anchor pads and comprises a rotator attached to an outer wall and arranged to move in response to electromagnetic inputs. The substrate is etched away to allow the rotor to freely rotate. Rotation may be either in a reciprocal or fully rotatable manner.

Rotational actuator or motor based on carbon nanotubes

DOEpatents

Zetti, Alexander K.; Fennimore, Adam M.; Yuzvinsky, Thomas D.

2006-05-30

A rotational actuator/motor based on rotation of a carbon nanotube is disclosed. The carbon nanotube is provided with a rotor plate attached to an outer wall, which moves relative to an inner wall of the nanotube. After deposit of a nanotube on a silicon chip substrate, the entire structure may be fabricated by lithography using selected techniques adapted from silicon manufacturing technology. The structures to be fabricated may comprise a multiwall carbon nanotube (MWNT), two in plane stators S1, S2 and a gate stator S3 buried beneath the substrate surface. The MWNT is suspended between two anchor pads and comprises a rotator attached to an outer wall and arranged to move in response to electromagnetic inputs. The substrate is etched away to allow the rotor to freely rotate. Rotation may be either in a reciprocal or fully rotatable manner.

Water transport inside carbon nanotubes mediated by phonon-induced oscillating friction.

PubMed

Ma, Ming; Grey, François; Shen, Luming; Urbakh, Michael; Wu, Shuai; Liu, Jefferson Zhe; Liu, Yilun; Zheng, Quanshui

2015-08-01

The emergence of the field of nanofluidics in the last decade has led to the development of important applications including water desalination, ultrafiltration and osmotic energy conversion. Most applications make use of carbon nanotubes, boron nitride nanotubes, graphene and graphene oxide. In particular, understanding water transport in carbon nanotubes is key for designing ultrafiltration devices and energy-efficient water filters. However, although theoretical studies based on molecular dynamics simulations have revealed many mechanistic features of water transport at the molecular level, further advances in this direction are limited by the fact that the lowest flow velocities accessible by simulations are orders of magnitude higher than those measured experimentally. Here, we extend molecular dynamics studies of water transport through carbon nanotubes to flow velocities comparable with experimental ones using massive crowd-sourced computing power. We observe previously undetected oscillations in the friction force between water and carbon nanotubes and show that these oscillations result from the coupling between confined water molecules and the longitudinal phonon modes of the nanotube. This coupling can enhance the diffusion of confined water by more than 300%. Our results may serve as a theoretical framework for the design of new devices for more efficient water filtration and osmotic energy conversion devices.

One-pot synthesis of molecular bottle-brush functionalized single-walled carbon nanotubes with superior dispersibility in water.

PubMed

Deng, Yong; Hu, Qin; Yuan, Qiulin; Wu, Yan; Ling, Ying; Tang, Haoyu

2014-01-01

Molecular bottle-brush functionalized single-walled carbon nanotubes (SWCNTs) with superior dispersibility in water are prepared by a one-pot synthetic methodology. Elongating the main-chain and side-chain length of molecular bottle-brushes can further increase SWCNT dispersibility. They show significant enhancement of SWCNT dispersibility up to four times higher than those of linear molecular functionalized SWCNTs. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Nanotechnology with Carbon Nanotubes: Mechanics, Chemistry, and Electronics

NASA Technical Reports Server (NTRS)

Srivastava, Deepak

2003-01-01

This viewgraph presentation reviews the Nanotechnology of carbon nanotubes. The contents include: 1) Nanomechanics examples; 2) Experimental validation of nanotubes in composites; 3) Anisotropic plastic collapse; 4) Spatio-temporal scales, yielding single-wall nanotubes; 5) Side-wall functionalization of nanotubes; 6) multi-wall Y junction carbon nanotubes; 7) Molecular electronics with Nanotube junctions; 8) Single-wall carbon nanotube junctions; welding; 9) biomimetic dendritic neurons: Carbon nanotube, nanotube electronics (basics), and nanotube junctions for Devices,

Constitutive Modeling of Nanotube/Polymer Composites with Various Nanotube Orientations

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Gates, Thomas S.

2002-01-01

In this study, a technique has been proposed for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT) with various orientations with respect to the bulk material coordinates. A nanotube, the local polymer adjacent to the nanotube, and the nanotube/polymer interface have been modeled as an equivalent-continuum fiber by using an equivalent-continuum modeling method. The equivalent-continuum fiber accounts for the local molecular structure and bonding information and serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composite. As an example, the proposed approach is used for the constitutive modeling of a SWNT/LaRC-SI (with a PmPV interface) composite system, with aligned nanotubes, three-dimensionally randomly oriented nanotubes, and nanotubes oriented with varying degrees of axisymmetry. It is shown that the Young s modulus is highly dependent on the SWNT orientation distribution.

Improving Single-Carbon-Nanotube-Electrode Contacts Using Molecular Electronics.

PubMed

Krittayavathananon, Atiweena; Ngamchuea, Kamonwad; Li, Xiuting; Batchelor-McAuley, Christopher; Kätelhön, Enno; Chaisiwamongkhol, Korbua; Sawangphruk, Montree; Compton, Richard G

2017-08-17

We report the use of an electroactive species, acetaminophen, to modify the electrical connection between a carbon nanotube (CNT) and an electrode. By applying a potential across two electrodes, some of the CNTs in solution occasionally contact the electrified interface and bridge between two electrodes. By observing a single CNT contact between two microbands of an interdigitated Au electrode in the presence and absence of acetaminophen, the role of the molecular species at the electronic junction is revealed. As compared with the pure CNT, the current magnitude of the acetaminophen-modified CNTs significantly increases with the applied potentials, indicating that the molecule species improves the junction properties probably via redox shuttling.

Metal-filled carbon nanotube based optical nanoantennas: bubbling, reshaping, and in situ characterization.

PubMed

Fan, Zheng; Tao, Xinyong; Cui, Xudong; Fan, Xudong; Zhang, Xiaobin; Dong, Lixin

2012-09-21

Controlled fabrication of metal nanospheres on nanotube tips for optical antennas is investigated experimentally. Resembling soap bubble blowing using a straw, the fabrication process is based on nanofluidic mass delivery at the attogram scale using metal-filled carbon nanotubes (m@CNTs). Two methods have been investigated including electron-beam-induced bubbling (EBIB) and electromigration-based bubbling (EMBB). EBIB involves the bombardment of an m@CNT with a high energy electron beam of a transmission electron microscope (TEM), with which the encapsulated metal is melted and flowed out from the nanotube, generating a metallic particle on a nanotube tip. In the case where the encapsulated materials inside the CNT have a higher melting point than what the beam energy can reach, EMBB is an optional process to apply. Experiments show that, under a low bias (2.0-2.5 V), nanoparticles can be formed on the nanotube tips. The final shape and crystallinity of the nanoparticles are determined by the cooling rate. Instant cooling occurs with a relatively large heat sink and causes the instant shaping of the solid deposit, which is typically similar to the shape of the molten state. With a smaller heat sink as a probe, it is possible to keep the deposit in a molten state. Instant cooling by separating the deposit from the probe can result in a perfect sphere. Surface and volume plasmons characterized with electron energy loss spectroscopy (EELS) prove that resonance occurs between a pair of as-fabricated spheres on the tip structures. Such spheres on pillars can serve as nano-optical antennas and will enable devices such as scanning near-field optical microscope (SNOM) probes, scanning anodes for field emitters, and single molecule detectors, which can find applications in bio-sensing, molecular detection, and high-resolution optical microscopy.

Carbon nanotube-based black coatings

NASA Astrophysics Data System (ADS)

Lehman, J.; Yung, C.; Tomlin, N.; Conklin, D.; Stephens, M.

2018-03-01

Coatings comprising carbon nanotubes are very black, that is, characterized by uniformly low reflectance over a broad range of wavelengths from the visible to far infrared. Arguably, there is no other material that is comparable. This is attributable to the intrinsic properties of graphitic material as well as the morphology (density, thickness, disorder, and tube size). We briefly describe a history of other coatings such as nickel phosphorous, gold black, and carbon-based paints and the comparable structural morphology that we associate with very black coatings. The need for black coatings is persistent for a variety of applications ranging from baffles and traps to blackbodies and thermal detectors. Applications for space-based instruments are of interest and we present a review of space qualification and the results of outgassing measurements. Questions of nanoparticle safety depend on the nanotube size and aspect ratio as well as the nature and route of exposure. We describe the growth of carbon nanotube forests along with the catalyst requirements and temperature limitations. We also describe coatings derived from carbon nanotubes and applied like paint. Building the measurement apparatus and determining the optical properties of something having negligible reflectance are challenging and we summarize the methods and means for such measurements. There exists information in the literature for effective media approximations to model the dielectric function of vertically aligned arrays. We summarize this along with the refractive index of graphite from the literature that is necessary for modeling the optical properties. In our experience, the scientific questions can be overshadowed by practical matters, so we provide an appendix of recipes for making as-grown and sprayed coatings along with an example of reflectance measurements.

Iron oxide nanotubes synthesized via template-based electrodeposition

NASA Astrophysics Data System (ADS)

Lim, Jin-Hee; Min, Seong-Gi; Malkinski, Leszek; Wiley, John B.

2014-04-01

Considerable effort has been invested in the development of synthetic methods for the preparation iron oxide nanostructures for applications in nanotechnology. While a variety of structures have been reported, only a few studies have focused on iron oxide nanotubes. Here, we present details on the synthesis and characterization of iron oxide nanotubes along with a proposed mechanism for FeOOH tube formation. The FeOOH nanotubes, fabricated via a template-based electrodeposition method, are found to exhibit a unique inner-surface. Heat treatment of these tubes under oxidizing or reducing atmospheres can produce either hematite (α-Fe2O3) or magnetite (Fe3O4) structures, respectively. Hematite nanotubes are composed of small nanoparticles less than 20 nm in diameter and the magnetization curves and FC-ZFC curves show superparamagnetic properties without the Morin transition. In the case of magnetite nanotubes, which consist of slightly larger nanoparticles, magnetization curves show ferromagnetism with weak coercivity at room temperature, while FC-ZFC curves exhibit the Verwey transition at 125 K.Considerable effort has been invested in the development of synthetic methods for the preparation iron oxide nanostructures for applications in nanotechnology. While a variety of structures have been reported, only a few studies have focused on iron oxide nanotubes. Here, we present details on the synthesis and characterization of iron oxide nanotubes along with a proposed mechanism for FeOOH tube formation. The FeOOH nanotubes, fabricated via a template-based electrodeposition method, are found to exhibit a unique inner-surface. Heat treatment of these tubes under oxidizing or reducing atmospheres can produce either hematite (α-Fe2O3) or magnetite (Fe3O4) structures, respectively. Hematite nanotubes are composed of small nanoparticles less than 20 nm in diameter and the magnetization curves and FC-ZFC curves show superparamagnetic properties without the Morin transition

Applications of Quantum Chemistry to the Study of Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Jaffe, Richard L.

2005-01-01

For several years, scientists at NASA Ames have been studying the properties of carbon nanotubes using various experimental and computational methods. In this talk, I will compare different strategies for using quantum chemistry calculations to describe the electronic structure, deformation and chemical functionalization of single wall carbon nanotubes (SWNT) and the physisorption of small molecules on nanotube surfaces. The SWNT can be treated as an infinite (periodic) or finite length carbon cylinder or as a polycyclic aromatic hydrocarbon (PAH) molecule with an imposed curvature maintained by external constraints (as if it were cut out of the SWNT surface). Calculations are carried out using DFT and MP2 methods and a variety of atomic orbital basis sets from minimal (STO-3G) to valence triple zeta. The optimal approach is based on the particular SWNT property of interest. Examples to be discussed include: nanotube fluorination and other functionalization reactions; coating of nanotubes by water vapor and low-molecular weight organic molecules; and the nature of the interface between SWNT and liquids such as water and amines. In many cases, the quantum chemistry calculations are used to parameterize or validate force fields for molecular dynamics simulations. The results of these calculations have helped explain experimental data and contributed to the design of novel materials and sensors based on carbon nanotubes. Some of this research is described in the following papers:

Nanoscale soldering of axially positioned single-walled carbon nanotubes: a molecular dynamics simulation study.

PubMed

Cui, Jianlei; Yang, Lijun; Zhou, Liang; Wang, Yang

2014-02-12

The miniaturization of electronics devices into the nanometer scale is indispensable for next-generation semi-conductor technology. Carbon nanotubes (CNTs) are considered to be the promising candidates for future interconnection wires. To study the carbon nanotubes interconnection during nanosoldering, the melting process of nanosolder and nanosoldering process between single-walled carbon nanotubes are simulated with molecular dynamics method. As the simulation results, the melting point of 2 nm silver solder is about 605 K because of high surface energy, which is below the melting temperature of Ag bulk material. In the nanosoldering process simulations, Ag atoms may be dragged into the nanotubes to form different connection configuration, which has no apparent relationship with chirality of SWNTs. The length of core filling nanowires structure has the relationship with the diameter, and it does not become longer with the increasing diameter of SWNT. Subsequently, the dominant mechanism of was analyzed. In addition, as the heating temperature and time, respectively, increases, more Ag atoms can enter the SWNTs with longer length of Ag nanowires. And because of the strong metal bonds, less Ag atoms can remain with the tight atomic structures in the gap between SWNT and SWNT. The preferred interconnection configurations can be achieved between SWNT and SWNT in this paper.

Tensile Yielding of Multi-Wall Carbon Nanotube

NASA Technical Reports Server (NTRS)

Wei, Chenyu; Cho, Kyeongjae; Srivastava, Deepak; Parks, John W. (Technical Monitor)

2002-01-01

The tensile yielding of multiwall carbon nanotubes (MWCNTs) has been studied using Molecular Dynamics simulations and a Transition State Theory based model. We find a strong dependence of the yielding on the strain rate. A critical strain rate has been predicted above/below which yielding strain of a MWCNT is larger/smaller than that of the corresponding single-wall carbon nanotubes. At experimentally feasible strain rate of 1% /hour and T = 300K, the yield strain of a MWCNT is estimated to be about 3-4 % higher than that of an equivalent SWCNT (Single Wall Carbon Nanotube), in good agreement with recent experimental observations.

Carbon-Nanotube-Based Electrodes for Biomedical Applications

NASA Technical Reports Server (NTRS)

Li, Jun; Meyyappan, M.

2008-01-01

A nanotube array based on vertically aligned nanotubes or carbon nanofibers has been invented for use in localized electrical stimulation and recording of electrical responses in selected regions of an animal body, especially including the brain. There are numerous established, emerging, and potential applications for localized electrical stimulation and/or recording, including treatment of Parkinson s disease, Tourette s syndrome, and chronic pain, and research on electrochemical effects involved in neurotransmission. Carbon-nanotube-based electrodes offer potential advantages over metal macroelectrodes (having diameters of the order of a millimeter) and microelectrodes (having various diameters ranging down to tens of microns) heretofore used in such applications. These advantages include the following: a) Stimuli and responses could be localized at finer scales of spatial and temporal resolution, which is at subcellular level, with fewer disturbances to, and less interference from, adjacent regions. b) There would be less risk of hemorrhage on implantation because nano-electrode-based probe tips could be configured to be less traumatic. c) Being more biocompatible than are metal electrodes, carbon-nanotube-based electrodes and arrays would be more suitable for long-term or permanent implantation. d) Unlike macro- and microelectrodes, a nano-electrode could penetrate a cell membrane with minimal disruption. Thus, for example, a nanoelectrode could be used to generate an action potential inside a neuron or in proximity of an active neuron zone. Such stimulation may be much more effective than is extra- or intracellular stimulation via a macro- or microelectrode. e) The large surface area of an array at a micron-scale footprint of non-insulated nanoelectrodes coated with a suitable electrochemically active material containing redox ingredients would make it possible to obtain a pseudocapacitance large enough to dissipate a relatively large amount of electric charge

CMOS-based carbon nanotube pass-transistor logic integrated circuits

PubMed Central

Ding, Li; Zhang, Zhiyong; Liang, Shibo; Pei, Tian; Wang, Sheng; Li, Yan; Zhou, Weiwei; Liu, Jie; Peng, Lian-Mao

2012-01-01

Field-effect transistors based on carbon nanotubes have been shown to be faster and less energy consuming than their silicon counterparts. However, ensuring these advantages are maintained for integrated circuits is a challenge. Here we demonstrate that a significant reduction in the use of field-effect transistors can be achieved by constructing carbon nanotube-based integrated circuits based on a pass-transistor logic configuration, rather than a complementary metal-oxide semiconductor configuration. Logic gates are constructed on individual carbon nanotubes via a doping-free approach and with a single power supply at voltages as low as 0.4 V. The pass-transistor logic configurarion provides a significant simplification of the carbon nanotube-based circuit design, a higher potential circuit speed and a significant reduction in power consumption. In particular, a full adder, which requires a total of 28 field-effect transistors to construct in the usual complementary metal-oxide semiconductor circuit, uses only three pairs of n- and p-field-effect transistors in the pass-transistor logic configuration. PMID:22334080

Alcohol-induced drying of carbon nanotubes and its implications for alcohol/water separation: a molecular dynamics study.

PubMed

Tian, Xingling; Yang, Zaixing; Zhou, Bo; Xiu, Peng; Tu, Yusong

2013-05-28

Alcohols are important products in chemical industry, but separating them from their aqueous solutions is very difficult due to the hydrophilic nature of alcohols. Based on molecular dynamics simulations, we observe a striking nanoscale drying phenomenon and suggest an energy-saving and efficient approach toward alcohol∕water separation by using single-walled carbon nanotubes (SWNTs). We use various common linear alcohols including C1-C6 1-alcohols and glycerol for demonstration (the phenol is also used as comparison). Our simulations show that when SWNTs are immersed in aqueous alcohols solutions, although the alcohols concentration is low (1 M), all kinds of alcohols can induce dehydration (drying) of nanotubes and accumulate inside wide [(13, 13)] and narrow [(6, 6) or (7, 7)] SWNTs. In particular, most kinds of alcohols inside the narrow SWNTs form nearly uniform 1D molecular wires. Detailed energetic analyses reveal that the preferential adsorption of alcohols over water inside nanotubes is attributed to the stronger dispersion interactions of alcohols with SWNTs than water. Interestingly, we find that for the wide SWNT, the selectivity for 1-alcohols increases with the number of alcohol's carbon atoms (Ncarbon) and exhibits an exponential law with respect to Ncarbon for C1-C5 1-alcohols; for narrow SWNTs, the selectivity for 1-alcohols is very high for methanol, ethanol, and propanol, and reaches a maximum when Ncarbon = 3. The underlying physical mechanisms and the implications of these observations for alcohol∕water separation are discussed. Our findings provide the possibility for efficient dehydration of aqueous alcohols (and other hydrophilic organic molecules) by using SWNT bundles∕membranes.

Alcohol-induced drying of carbon nanotubes and its implications for alcohol/water separation: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Tian, Xingling; Yang, Zaixing; Zhou, Bo; Xiu, Peng; Tu, Yusong

2013-05-01

Alcohols are important products in chemical industry, but separating them from their aqueous solutions is very difficult due to the hydrophilic nature of alcohols. Based on molecular dynamics simulations, we observe a striking nanoscale drying phenomenon and suggest an energy-saving and efficient approach toward alcohol/water separation by using single-walled carbon nanotubes (SWNTs). We use various common linear alcohols including C1-C6 1-alcohols and glycerol for demonstration (the phenol is also used as comparison). Our simulations show that when SWNTs are immersed in aqueous alcohols solutions, although the alcohols concentration is low (1 M), all kinds of alcohols can induce dehydration (drying) of nanotubes and accumulate inside wide [(13, 13)] and narrow [(6, 6) or (7, 7)] SWNTs. In particular, most kinds of alcohols inside the narrow SWNTs form nearly uniform 1D molecular wires. Detailed energetic analyses reveal that the preferential adsorption of alcohols over water inside nanotubes is attributed to the stronger dispersion interactions of alcohols with SWNTs than water. Interestingly, we find that for the wide SWNT, the selectivity for 1-alcohols increases with the number of alcohol's carbon atoms (Ncarbon) and exhibits an exponential law with respect to Ncarbon for C1-C5 1-alcohols; for narrow SWNTs, the selectivity for 1-alcohols is very high for methanol, ethanol, and propanol, and reaches a maximum when Ncarbon = 3. The underlying physical mechanisms and the implications of these observations for alcohol/water separation are discussed. Our findings provide the possibility for efficient dehydration of aqueous alcohols (and other hydrophilic organic molecules) by using SWNT bundles/membranes.

Chemisorption and Diffusion of H on a Graphene Sheet and Single-Wall Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Dzegilenko, Fedor; Menon, Madhu

2000-01-01

Recent experiments on hydrogen storage in single wall nanotubes and nanotube bundles have reported large fractional weight of stored molecular hydrogen which are not in agreement with theoretical estimates based of simulation of hydrogen storage by physisorption mechanisms. Hydrogen storage in catalytically doped nanotube bundles indicate that atomic H might undergo chemisorption changing the basic nature of the storage mechanism under investigation by many groups. Using a generalized tight-binding molecular dynamics (GTBMD) method for reactive C-H dynamics, we investigate chemisorption and diffusion of atomic H on graphene sheet and C nanotubes. Effective potential energy surfaces (EPS) for chemisorption and diffusion are calculated for graphene sheet and nanotubes of different curvatures. Analysis of the activation barriers and quantum rate constants, computed via wave-packet dynamics method, will be discussed in this presentation.

Molecular dynamics simulations of proton-ordered water confined in low-diameter carbon nanotubes.

PubMed

Li, Shujuan; Schmidt, Burkhard

2015-03-21

The present work deals with molecular dynamics simulations of water confined in single-walled carbon nanotubes (CNTs), with emphasis on the proton-ordering of water and its polarization. First, the water occupancy of open-ended armchair and zigzag CNTs immersed in water under ambient NPT conditions is calculated for various water models, and for varying Lennard-Jones parameters of the water-carbon interaction. As a function of the CNT diameter, the water density displays several oscillations before converging to the bulk value. Based on these results, the water structures encapsulated in 10 nm long armchair CNTs (n,n) with 5 ≤ n ≤ 10, are investigated under NVT conditions. Inside the smallest nanotubes (n = 5, 6) highly ferroelectric (FE), quasi-one-dimensional water chains are found while inside the other CNTs water molecules assemble into single-walled ice nanotubes (INTs). There are several, near-degenerate minimum energy INT structures: single helical structures were found for 7 ≤ n ≤ 10, in all cases in FE arrangement. In addition, a double helical INT structure was found for n = 8 with an even higher polarization. Prism-like structures were found only for 8 ≤ n ≤ 10 with various FE, ferrielectric (FI), and antiferroelectric (AF, n = 9, 10) proton ordering. The coexistence of the nearly iso-energetic FE, FI, and AF INT structures separated by high barriers renders the molecular dynamics highly metastable, typically with nanosecond timescales at room temperature. Hence, the replica exchange simulation method is used to obtain populations of different INT states at finite temperatures. Many of the FE INT structures confined in low-diameter CNTs are still prevalent at room temperature. Both helix-helix and helix-prism structural transitions are detected which can be either continuous (around 470 K for n = 8) or discontinuous (at 218 K for n = 9). Also melting-like transitions are found in which the INT structures are disrupted leading to a loss of FE

Molecular Dynamics Simulations of the Thermal Conductivity of Single-Wall Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Osman, M.; Srivastava, Deepak; Govindan,T. R. (Technical Monitor)

2000-01-01

Carbon nanotubes (CNT) have very attractive electronic, mechanical. and thermal properties. Recently, measurements of thermal conductivity in single wall CNT mats showed estimated thermal conductivity magnitudes ranging from 17.5 to 58 W/cm-K at room temperature. which are better than bulk graphite. The cylinderical symmetry of CNT leads to large thermal conductivity along the tube axis, additionally, unlike graphite. CNTs can be made into ropes that can be used as heat conducting pipes for nanoscale applications. The thermal conductivity of several single wall carbon nanotubes has been calculated over temperature range from l00 K to 600 K using non-equilibrium molecular dynamics using Tersoff-Brenner potential for C-C interactions. Thermal conductivity of single wall CNTs shows a peaking behavior as a function of temperature. Dependence of the peak position on the chirality and radius of the tube will be discussed and explained in this presentation.

Carbon Nanotube Based Groundwater Remediation: The Case of Trichloroethylene.

PubMed

Jha, Kshitij C; Liu, Zhuonan; Vijwani, Hema; Nadagouda, Mallikarjuna; Mukhopadhyay, Sharmila M; Tsige, Mesfin

2016-07-21

Adsorption of chlorinated organic contaminants (COCs) on carbon nanotubes (CNTs) has been gaining ground as a remedial platform for groundwater treatment. Applications depend on our mechanistic understanding of COC adsorption on CNTs. This paper lays out the nature of competing interactions at play in hybrid, membrane, and pure CNT based systems and presents results with the perspective of existing gaps in design strategies. First, current remediation approaches to trichloroethylene (TCE), the most ubiquitous of the COCs, is presented along with examination of forces contributing to adsorption of analogous contaminants at the molecular level. Second, we present results on TCE adsorption and remediation on pure and hybrid CNT systems with a stress on the specific nature of substrate and molecular architecture that would contribute to competitive adsorption. The delineation of intermolecular interactions that contribute to efficient remediation is needed for custom, scalable field design of purification systems for a wide range of contaminants.

Carbon nanotube array based sensor

DOEpatents

Lee, Christopher L.; Noy, Aleksandr; Swierkowski, Stephan P.; Fisher, Karl A.; Woods, Bruce W.

2005-09-20

A sensor system comprising a first electrode with an array of carbon nanotubes and a second electrode. The first electrode with an array of carbon nanotubes and the second electrode are positioned to produce an air gap between the first electrode with an array of carbon nanotubes and the second electrode. A measuring device is provided for sensing changes in electrical capacitance between the first electrode with an array of carbon nanotubes and the second electrode.

Mechanically robust, electrically conductive ultralow-density carbon nanotube-based aerogels

DOEpatents

Worsley, Marcus A; Baumann, Theodore F; Satcher, Jr., Joe H

2014-04-01

A method of making a mechanically robust, electrically conductive ultralow-density carbon nanotube-based aerogel, including the steps of dispersing nanotubes in an aqueous media or other media to form a suspension, adding reactants and catalyst to the suspension to create a reaction mixture, curing the reaction mixture to form a wet gel, drying the wet gel to produce a dry gel, and pyrolyzing the dry gel to produce the mechanically robust, electrically conductive ultralow-density carbon nanotube-based aerogel. The aerogel is mechanically robust, electrically conductive, and ultralow-density, and is made of a porous carbon material having 5 to 95% by weight carbon nanotubes and 5 to 95% carbon binder.

Mechanically robust, electrically conductive ultralow-density carbon nanotube-based aerogels

DOEpatents

Worsley, Marcus A.; Baumann, Theodore F.; Satcher, Jr, Joe H.

2016-07-05

A method of making a mechanically robust, electrically conductive ultralow-density carbon nanotube-based aerogel, including the steps of dispersing nanotubes in an aqueous media or other media to form a suspension, adding reactants and catalyst to the suspension to create a reaction mixture, curing the reaction mixture to form a wet gel, drying the wet gel to produce a dry gel, and pyrolyzing the dry gel to produce the mechanically robust, electrically conductive ultralow-density carbon nanotube-based aerogel. The aerogel is mechanically robust, electrically conductive, and ultralow-density, and is made of a porous carbon material having 5 to 95% by weight carbon nanotubes and 5 to 95% carbon binder.

Nuclear magnetic resonance of molecular hydrogen trapped in single-walled carbon nanotube bundles.

PubMed

Shiraishi, Masashi; Ata, Masafumi

2002-10-01

Molecular dynamics of hydrogen trapped in single-walled carbon nanotube bundles was analyzed by nuclear magnetic resonance. The chemical shift of hydrogen was about 5.1 ppm at 293 K, which is similar to that of water. The relaxation time, T1, was about 0.1-0.2 s. Values in this work are comparable to those for hydrogen loaded in silica and a-Si.

Nanotechnology Review: Molecular Electronics to Molecular Motors

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Saini, Subhash (Technical Monitor)

1998-01-01

Reviewing the status of current approaches and future projections, as already published in scientific journals and books, the talk will summarize the direction in which computational and experimental nanotechnologies are progressing. Examples of nanotechnological approaches to the concepts of design and simulation of carbon nanotube based molecular electronic and mechanical devices will be presented. The concepts of nanotube based gears and motors will be discussed. The above is a non-technical review talk which covers long term precompetitive basic research in already published material that has been presented before many US scientific meeting audiences.

Molecular dynamics simulations of acoustic absorption by a carbon nanotube

NASA Astrophysics Data System (ADS)

Ayub, M.; Zander, A. C.; Huang, D. M.; Howard, C. Q.; Cazzolato, B. S.

2018-06-01

Acoustic absorption by a carbon nanotube (CNT) was studied using molecular dynamics (MD) simulations in a molecular domain containing a monatomic gas driven by a time-varying periodic force to simulate acoustic wave propagation. Attenuation of the sound wave and the characteristics of the sound field due to interactions with the CNT were studied by evaluating the behavior of various acoustic parameters and comparing the behavior with that of the domain without the CNT present. A standing wave model was developed for the CNT-containing system to predict sound attenuation by the CNT and the results were verified against estimates of attenuation using the thermodynamic concept of exergy. This study demonstrates acoustic absorption effects of a CNT in a thermostatted MD simulation, quantifies the acoustic losses induced by the CNT, and illustrates their effects on the CNT. Overall, a platform was developed for MD simulations that can model acoustic damping induced by nanostructured materials such as CNTs, which can be used for further understanding of nanoscale acoustic loss mechanisms associated with molecular interactions between acoustic waves and nanomaterials.

Understanding the interactions of human follicle stimulating hormone with single-walled carbon nanotubes by molecular dynamics simulation and free energy analysis.

PubMed

Mahmoodi, Yasaman; Mehrnejad, Faramarz; Khalifeh, Khosrow

2018-01-01

Interactions of carbon nanotubes (CNTs) and blood proteins are of interest for nanotoxicology and nanomedicine. It is believed that the interactions of blood proteins and glycoproteins with CNTs may have important biological effects. In spite of many experimental studies of single-walled carbon nanotubes (SWCNT) and glycoproteins with different methods, little is known about the atomistic details of their association process or of structural alterations occurring in adsorbed glycoproteins. In this study, we have applied molecular dynamics simulation to investigate the interaction of follicle stimulating hormone (hFSH) with SWCNT. The aim of this work is to investigate possible mechanisms of nanotoxicity at a molecular level. We present details of the molecular dynamics, structure, and free energy of binding of hFSH on the surface of SWCNT. We find that hFSH in aqueous solution strongly adsorbs onto SWCNT via their concave surface as evidenced by high binding free energies for residues in both protein subunits. It was found that hydrophobic, π-cation, and π-π stacking interactions are the main driving forces for the adsorption of the protein at the nanotube surface.

Synthesis of Carbon Nanotubes Using Sol Gel Route

NASA Astrophysics Data System (ADS)

Abdel-Fattah, Tarek

2002-12-01

Since 1990, carbon nanotubes were discovered and they have been the object of intense scientific study ever since. A carbon nanotube is a honeycomb lattice rolled into a cylinder. The diameter of a carbon nanotube is of nanometer size and the length is in the range of micrometer. Many of the extraordinary properties attributed to nanotubes, such as tensile strength and thermal stability, have inspired predictions of microscopic robots, dent-resistant car bodies and earthquake-resistant buildings. The first products to use nanotubes were electrical. Some General Motors cars already include plastic parts to which nanotubes were added; such plastic can be electrified during painting so that the paint will stick more readily. Two nanotube-based lighting and display products are well on their way to market. In the long term, perhaps the most valuable applications will take further advantage of nanotubes' unique electronic properties. Carbon nanotubes can in principle play the same role as silicon does in electronic circuits, but at a molecular scale where silicon and other standard semiconductors cease to work. There are several routes to synthesize carbon nanotubes; laser vaporization, carbon arc and vapor growth. We have applied a different route using sol gel chemistry to obtain carbon nanotubes. This work is patent-pending.

On the Wrapping of Polyglycolide, Poly(Ethylene Oxide), and Polyketone Polymer Chains Around Single-Walled Carbon Nanotubes Using Molecular Dynamics Simulations

NASA Astrophysics Data System (ADS)

Rouhi, S.; Alizadeh, Y.; Ansari, R.

2015-02-01

By using molecular dynamics simulations, the interaction between a single-walled carbon nanotube and three different polymers has been studied in this work. The effects of various parameters such as the nanotube geometry and temperature on the interaction energy and radius of gyration of polymers have been explored. By studying the snapshots of polymers along the single-walled carbon nanotube, it has been shown that 50 ps can be considered as a suitable time after which the shape of polymer chains around the nanotube remains almost unchanged. It is revealed that the effect of temperature on the interaction energy and radius of gyration of polymers in the range of 250 to 500 K is not significant Also, it is shown that the interaction energy depends on the nanotube diameter.

Reticular synthesis of porous molecular 1D nanotubes and 3D networks.

PubMed

Slater, A G; Little, M A; Pulido, A; Chong, S Y; Holden, D; Chen, L; Morgan, C; Wu, X; Cheng, G; Clowes, R; Briggs, M E; Hasell, T; Jelfs, K E; Day, G M; Cooper, A I

2017-01-01

Synthetic control over pore size and pore connectivity is the crowning achievement for porous metal-organic frameworks (MOFs). The same level of control has not been achieved for molecular crystals, which are not defined by strong, directional intermolecular coordination bonds. Hence, molecular crystallization is inherently less controllable than framework crystallization, and there are fewer examples of 'reticular synthesis', in which multiple building blocks can be assembled according to a common assembly motif. Here we apply a chiral recognition strategy to a new family of tubular covalent cages to create both 1D porous nanotubes and 3D diamondoid pillared porous networks. The diamondoid networks are analogous to MOFs prepared from tetrahedral metal nodes and linear ditopic organic linkers. The crystal structures can be rationalized by computational lattice-energy searches, which provide an in silico screening method to evaluate candidate molecular building blocks. These results are a blueprint for applying the 'node and strut' principles of reticular synthesis to molecular crystals.

Reticular synthesis of porous molecular 1D nanotubes and 3D networks

NASA Astrophysics Data System (ADS)

Slater, A. G.; Little, M. A.; Pulido, A.; Chong, S. Y.; Holden, D.; Chen, L.; Morgan, C.; Wu, X.; Cheng, G.; Clowes, R.; Briggs, M. E.; Hasell, T.; Jelfs, K. E.; Day, G. M.; Cooper, A. I.

2017-01-01

Synthetic control over pore size and pore connectivity is the crowning achievement for porous metal-organic frameworks (MOFs). The same level of control has not been achieved for molecular crystals, which are not defined by strong, directional intermolecular coordination bonds. Hence, molecular crystallization is inherently less controllable than framework crystallization, and there are fewer examples of 'reticular synthesis', in which multiple building blocks can be assembled according to a common assembly motif. Here we apply a chiral recognition strategy to a new family of tubular covalent cages to create both 1D porous nanotubes and 3D diamondoid pillared porous networks. The diamondoid networks are analogous to MOFs prepared from tetrahedral metal nodes and linear ditopic organic linkers. The crystal structures can be rationalized by computational lattice-energy searches, which provide an in silico screening method to evaluate candidate molecular building blocks. These results are a blueprint for applying the 'node and strut' principles of reticular synthesis to molecular crystals.

Pressure sensor based on pristine multi-walled carbon nanotubes forest

NASA Astrophysics Data System (ADS)

Yasar, M.; Mohamed, N. M.; Hamid, N. H.; Shuaib, M.

2016-11-01

In the course of the most recent decade, carbon nanotubes (CNTs) have been developed as alternate material for many sensing applications because of their interesting properties. Their outstanding electromechanical properties make them suitable for pressure/strain sensing application. Other than in view of their structure and number of walls (i.e. Single-Walled CNTs and MultiWalled CNTs), carbon nanotubes can likewise be classified based on their orientation and combined arrangement. One such classification is vertically aligned Multi-Walled Carbon Nanotubes (VA-MWCNTs), regularly termed as CNTs arrays, foam or forest which is macro scale form of CNTs. Elastic behavior alongside exceptional electromechanical (high gauge factor) make it suitable for pressure sensing applications. This paper presents pressure sensor based on such carbon nanotubes forest in pristine form which enables it to perform over wider temperature range as compared to pressure sensors based on conventional materials such as Silicon.

Synthetic chloride-selective carbon nanotubes examined by using molecular and stochastic dynamics.

PubMed

Hilder, Tamsyn A; Gordon, Dan; Chung, Shin-Ho

2010-09-22

Synthetic channels, such as nanotubes, offer the possibility of ion-selective nanoscale pores which can broadly mimic the functions of various biological ion channels, and may one day be used as antimicrobial agents, or for treatment of cystic fibrosis. We have designed a carbon nanotube that is selectively permeable to anions. The virtual nanotubes are constructed from a hexagonal array of carbon atoms (graphene) rolled up to form a tubular structure, with an effective radius of 4.53 Å and length of 34 Å. The pore ends are terminated with polar carbonyl groups. The nanotube thus formed is embedded in a lipid bilayer and a reservoir containing ionic solutions is added at each end of the pore. The conductance properties of these synthetic channels are then examined with molecular and stochastic dynamics simulations. Profiles of the potential of mean force at 0 mM reveal that a cation moving across the pore encounters an insurmountable free energy barrier of ∼25 kT in height. In contrast, for anions, there are two energy wells of ∼12 kT near each end of the tube, separated by a central free energy barrier of 4 kT. The conductance of the pore, with symmetrical 500 mM solutions in the reservoirs, is 72 pS at 100 mV. The current saturates with an increasing ionic concentration, obeying a Michaelis-Menten relationship. The pore is normally occupied by two ions, and the rate-limiting step in conduction is the time taken for the resident ion near the exit gate to move out of the energy well. Copyright © 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Structural and electronic properties of carbon nanotube-reinforced epoxy resins.

PubMed

Suggs, Kelvin; Wang, Xiao-Qian

2010-03-01

Nanocomposites of cured epoxy resin reinforced by single-walled carbon nanotubes exhibit a plethora of interesting behaviors at the molecular level. We have employed a combination of force-field-based molecular mechanics and first-principles calculations to study the corresponding binding and charge-transfer behavior. The simulation study of various nanotube species and curing agent configurations provides insight into the optimal structures in lieu of interfacial stability. An analysis of charge distributions of the epoxy functionalized semiconducting and metallic tubes reveals distinct level hybridizations. The implications of these results for understanding dispersion mechanism and future nano reinforced composite developments are discussed.

Combined effects of molecular geometry and nanoconfinement on liquid flows through carbon nanotubes

NASA Astrophysics Data System (ADS)

Suga, Kazuhiko; Mori, Yuki; Moritani, Rintaro; Kaneda, Masayuki

2018-05-01

Molecular dynamics simulations are carried out to investigate the geometry effects of diatomic molecules on liquid flows in carbon nanotubes (CNTs). Oxygen molecules are considered as the fluid inside armchair (n ,n ) (n =6 -20 ) CNTs. The simulated fluid temperature and bulk pressure for the liquid state are T =133 K and ρb=1346 kg/m 3 , respectively. In the agglomerated molecular cluster, nanoconfinement-induced structural changes are observed. As the CNT diameter decreases, it is confirmed that the flow rate significantly increases with irregular trends (discontinuity points in the profiles). From the discussion of the structure of the agglomerated fluid molecules, it is found that those trends are not simply caused by the structural changes. The main factor to induce the irregularity is confirmed to be the interlayer molecular movement affected by the combination of the molecular geometry and the arrangement of the multilayered structure.

Carbon Nanotube Based Chemical Sensors for Space and Terrestrial Applications

NASA Technical Reports Server (NTRS)

Li, Jing; Lu, Yijiang

2009-01-01

A nanosensor technology has been developed using nanostructures, such as single walled carbon nanotubes (SWNTs), on a pair of interdigitated electrodes (IDE) processed with a silicon-based microfabrication and micromachining technique. The IDE fingers were fabricated using photolithography and thin film metallization techniques. Both in-situ growth of nanostructure materials and casting of the nanostructure dispersions were used to make chemical sensing devices. These sensors have been exposed to nitrogen dioxide, acetone, benzene, nitrotoluene, chlorine, and ammonia in the concentration range of ppm to ppb at room temperature. The electronic molecular sensing of carbon nanotubes in our sensor platform can be understood by intra- and inter-tube electron modulation in terms of charge transfer mechanisms. As a result of the charge transfer, the conductance of p-type or hole-richer SWNTs in air will change. Due to the large surface area, low surface energy barrier and high thermal and mechanical stability, nanostructured chemical sensors potentially can offer higher sensitivity, lower power consumption and better robustness than the state-of-the-art systems, which make them more attractive for defense and space applications. Combined with MEMS technology, light weight and compact size sensors can be made in wafer scale with low cost. Additionally, a wireless capability of such a sensor chip can be used for networked mobile and fixed-site detection and warning systems for military bases, facilities and battlefield areas.

Formation and growth mechanisms of single-walled metal oxide nanotubes

NASA Astrophysics Data System (ADS)

Yucelen, Gulfem Ipek

In this thesis, main objectives are to discover the first molecular-level mechanistic framework governing the formation and growth of single-walled metal-oxide nanotubes, apply this framework to demonstrate the engineering of nanotubular materials of controlled dimensions, and to progress towards a quantitative multiscale understanding of nanotube formation. In Chapter 2, the identification and elucidation of the mechanistic role of molecular precursors and nanoscale (1-3 nm) intermediates with intrinsic curvature, in the formation of single-walled aluminosilicate nanotubes is reported. The structural and compositional evolution of molecular and nanoscale species over a length scale of 0.1-100 nm, are characterized by electrospray ionization (ESI) mass spectrometry, and nuclear magnetic resonance (NMR) spectroscopy. DFT calculations revealed the intrinsic curvature of nanoscale intermediates with bonding environments similar to the structure of the final nanotube product. It is shown that curved nano-intermediates form in aqueous synthesis solutions immediately after initial hydrolysis of reactants at 25 °C, disappear from the solution upon heating to 95 °C due to condensation, and finally rearrange to form ordered single-walled aluminosilicate nanotubes. Integration of all results leads to the construction of the first molecular-level mechanism of single-walled metal oxide nanotube formation, incorporating the role of monomeric and polymeric aluminosilicate species as well as larger nanoparticles. Then, in Chapter 3, new molecular-level concepts for constructing nanoscopic metal oxide objects are demonstrated. The diameters of metal oxide nanotubes are shaped with Angstrom-level precision by controlling the shape of nanometer-scale precursors. The subtle relationships between precursor shape and structure and final nanotube curvature are measured (at the molecular level). Anionic ligands (both organic and inorganic) are used to exert fine control over precursor

Thermal effect on the dynamic infiltration of water into single-walled carbon nanotubes.

PubMed

Zhao, Jianbing; Liu, Ling; Culligan, Patricia J; Chen, Xi

2009-12-01

Thermally induced variation in wetting ability in a confined nanoenvironment, indicated by the change in infiltration pressure as water molecules enter a model single-walled carbon nanotube submerged in aqueous environment, is investigated using molecular dynamics simulations. The temperature-dependent infiltration behavior is impacted in part by the thermally excited radial oscillation of the carbon nanotube, and in part by the variations of fundamental physical properties at the molecular level, including the hydrogen bonding interaction. The thermal effect is also closely coupled with the nanotube size effect and loading rate effect. Manipulation of the thermally responsive infiltration properties could facilitate the development of a next-generation thermal energy converter based on nanoporous materials.

Carbon Nanotube Tower-Based Supercapacitor

NASA Technical Reports Server (NTRS)

Meyyappan, Meyya (Inventor)

2012-01-01

A supercapacitor system, including (i) first and second, spaced apart planar collectors, (ii) first and second arrays of multi-wall carbon nanotube (MWCNT) towers or single wall carbon nanotube (SWCNT) towers, serving as electrodes, that extend between the first and second collectors where the nanotube towers are grown directly on the collector surfaces without deposition of a catalyst and without deposition of a binder material on the collector surfaces, and (iii) a porous separator module having a transverse area that is substantially the same as the transverse area of at least one electrode, where (iv) at least one nanotube tower is functionalized to permit or encourage the tower to behave as a hydrophilic structure, with increased surface wettability.

Carbon-nanotube-based liquids: a new class of nanomaterials and their applications

NASA Astrophysics Data System (ADS)

Phan, Ngoc Minh; Thang Bui, Hung; Nguyen, Manh Hong; Khoi Phan, Hong

2014-03-01

Carbon-nanotube-based liquids—a new class of nanomaterials—have shown many interesting properties and distinctive features offering unprecedented potential for many applications. This paper summarizes the recent progress on the study of the preparation, characterization and properties of carbon-nanotube-based liquids including so-called nanofluids, nanolubricants and different kinds of nanosolutions containing multi-walled carbon nanotubes/single-walled carbon nanotubes/graphene. A broad range of current and future applications of these nanomaterials in the fields of energy saving, power electronic and optoelectronic devices, biotechnology and agriculture are presented. The paper also identifies challenges and opportunities for future research.

Conductance Oscillations in Squashed Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Mehrez, H.; Anantram, M. P.; Svizhenko, A.

2003-01-01

A combination of molecular dynamics and electrical conductance calculations are used to probe the electromechanical properties of squashed metallic carbon nanotubes. We find that the conductance and bandgap of armchair nanotubes show oscillations upon squashing. The physical origin of these oscillations is attributed to interaction of carbon atoms with a fourth neighbor. Squashing of armchair and zigzag nanotubes ultimately leads to metallic behavior.

Constitutive Modeling of Nanotube-Reinforced Polymer Composite Systems

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Harik, Vasyl M.; Wise, Kristopher E.; Gates, Thomas S.

2004-01-01

In this study, a technique has been proposed for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT). Since the polymer molecules are on the same size scale as the nanotubes, the interaction at the polymer/nanotube interface is highly dependent on the local molecular structure and bonding. At these small length scales, the lattice structures of the nanotube and polymer chains cannot be considered continuous, and the bulk mechanical properties of the SWNT/polymer composites can no longer be determined through traditional micromechanical approaches that are formulated using continuum mechanics. It is proposed herein that the nanotube, the local polymer near the nanotube, and the nanotube/polymer interface can be modeled as an effective continuum fiber using an equivalent-continuum modeling method. The effective fiber retains the local molecular structure and bonding information and serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composites with various nanotube sizes and orientations. As an example, the proposed approach is used for the constitutive modeling of two SWNT/polyethylene composite systems, one with continuous and aligned SWNT and the other with discontinuous and randomly aligned nanotubes.

Constitutive Modeling of Nanotube-Reinforced Polymer Composite Systems

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Harik, Vasyl M.; Wise, Kristopher E.; Gates, Thomas S.

2001-01-01

In this study, a technique has been proposed for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT). Since the polymer molecules are on the same size scale as the nanotubes, the interaction at the polymer/nanotube interface is highly dependent on the local molecular structure and bonding. At these small length scales, the lattice structures of the nanotube and polymer chains cannot be considered continuous, and the bulk mechanical properties of the SWNT/polymer composites can no longer be determined through traditional micromechanical approaches that are formulated using continuum mechanics. It is proposed herein that the nanotube, the local polymer near the nanotube, and the nanotube/polymer interface can be modeled as an effective continuum fiber using an equivalent-continuum modeling method. The effective fiber retains the local molecular structure and bonding information and serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composites with various nanotube sizes and orientations. As an example, the proposed approach is used for the constitutive modeling of two SWNT/polyethylene composite systems, one with continuous and aligned SWNT and the other with discontinuous and randomly aligned nanotubes.

Detection of gas atoms with carbon nanotubes

PubMed Central

Arash, B.; Wang, Q.

2013-01-01

Owning to their unparalleled sensitivity resolution, nanomechanical resonators have excellent capabilities in design of nano-sensors for gas detection. The current challenge is to develop new designs of the resonators for differentiating distinct gas atoms with a recognizably high sensitivity. In this work, the characteristics of impulse wave propagation in carbon nanotube-based sensors are investigated using molecular dynamics simulations to provide a new method for detection of noble gases. A sensitivity index based on wave velocity shifts in a single-walled carbon nanotube, induced by surrounding gas atoms, is defined to explore the efficiency of the nano-sensor. The simulation results indicate that the nano-sensor is able to differentiate distinct noble gases at the same environmental temperature and pressure. The inertia and the strengthening effects by the gases on wave characteristics of carbon nanotubes are particularly discussed, and a continuum mechanics shell model is developed to interpret the effects.

Synthesis and properties of magnetic molecularly imprinted polymers based on multiwalled carbon nanotubes for magnetic extraction of bisphenol A from water.

PubMed

Zhang, Zhaohui; Chen, Xing; Rao, Wei; Chen, Hongjun; Cai, Rong

2014-08-15

Novel magnetic molecularly imprinted polymers based on multiwalled carbon nanotubes (MWNTs@MMIPs) with specific selectivity toward bisphenol A were synthesized using bisphenol A as the template molecule, methacrylic acid, and β-cyclodextrin as binary functional monomers and ethylene glycol dimethacrylate as the cross-linker. The MWNTs@MMIPs were characterized by Fourier transform infrared, vibrating sample magnetometer, and transmission electron microscopy. Batch mode adsorption experiment was carried out to investigate the specific adsorption equilibrium and kinetics of the MWNTs@MMIPs. The MWNTs@MMIPs exhibited good affinity with a maximum adsorption capacity of 49.26 μmol g(-1) and excellent selectivity toward bisphenol A. Combined with high-performance liquid chromatography analysis, the MWNTs@MMIPs were employed to extract bisphenol A in tap water, rain water, and lake water successfully with the recoveries of 89.8-95.4, 89.9-93.4, and 87.3-94.1%, respectively. Copyright © 2014 Elsevier B.V. All rights reserved.

Carbon-Nanotube-Based Thermoelectric Materials and Devices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blackburn, Jeffrey L.; Ferguson, Andrew J.; Cho, Chungyeon

Conversion of waste heat to voltage has the potential to significantly reduce the carbon footprint of a number of critical energy sectors, such as the transportation and electricity-generation sectors, and manufacturing processes. Thermal energy is also an abundant low-flux source that can be harnessed to power portable/wearable electronic devices and critical components in remote off-grid locations. As such, a number of different inorganic and organic materials are being explored for their potential in thermoelectric-energy-harvesting devices. Carbon-based thermoelectric materials are particularly attractive due to their use of nontoxic, abundant source-materials, their amenability to high-throughput solution-phase fabrication routes, and the high specificmore » energy (i.e., W g-1) enabled by their low mass. Single-walled carbon nanotubes (SWCNTs) represent a unique 1D carbon allotrope with structural, electrical, and thermal properties that enable efficient thermoelectric-energy conversion. Here, the progress made toward understanding the fundamental thermoelectric properties of SWCNTs, nanotube-based composites, and thermoelectric devices prepared from these materials is reviewed in detail. This progress illuminates the tremendous potential that carbon-nanotube-based materials and composites have for producing high-performance next-generation devices for thermoelectric-energy harvesting.« less

Carbon-Nanotube-Based Thermoelectric Materials and Devices

DOE PAGES

Blackburn, Jeffrey L.; Ferguson, Andrew J.; Cho, Chungyeon; ...

2018-01-22

Conversion of waste heat to voltage has the potential to significantly reduce the carbon footprint of a number of critical energy sectors, such as the transportation and electricity-generation sectors, and manufacturing processes. Thermal energy is also an abundant low-flux source that can be harnessed to power portable/wearable electronic devices and critical components in remote off-grid locations. As such, a number of different inorganic and organic materials are being explored for their potential in thermoelectric-energy-harvesting devices. Carbon-based thermoelectric materials are particularly attractive due to their use of nontoxic, abundant source-materials, their amenability to high-throughput solution-phase fabrication routes, and the high specificmore » energy (i.e., W g-1) enabled by their low mass. Single-walled carbon nanotubes (SWCNTs) represent a unique 1D carbon allotrope with structural, electrical, and thermal properties that enable efficient thermoelectric-energy conversion. Here, the progress made toward understanding the fundamental thermoelectric properties of SWCNTs, nanotube-based composites, and thermoelectric devices prepared from these materials is reviewed in detail. This progress illuminates the tremendous potential that carbon-nanotube-based materials and composites have for producing high-performance next-generation devices for thermoelectric-energy harvesting.« less

Carbon-Nanotube-Based Thermoelectric Materials and Devices.

PubMed

Blackburn, Jeffrey L; Ferguson, Andrew J; Cho, Chungyeon; Grunlan, Jaime C

2018-03-01

Conversion of waste heat to voltage has the potential to significantly reduce the carbon footprint of a number of critical energy sectors, such as the transportation and electricity-generation sectors, and manufacturing processes. Thermal energy is also an abundant low-flux source that can be harnessed to power portable/wearable electronic devices and critical components in remote off-grid locations. As such, a number of different inorganic and organic materials are being explored for their potential in thermoelectric-energy-harvesting devices. Carbon-based thermoelectric materials are particularly attractive due to their use of nontoxic, abundant source-materials, their amenability to high-throughput solution-phase fabrication routes, and the high specific energy (i.e., W g -1 ) enabled by their low mass. Single-walled carbon nanotubes (SWCNTs) represent a unique 1D carbon allotrope with structural, electrical, and thermal properties that enable efficient thermoelectric-energy conversion. Here, the progress made toward understanding the fundamental thermoelectric properties of SWCNTs, nanotube-based composites, and thermoelectric devices prepared from these materials is reviewed in detail. This progress illuminates the tremendous potential that carbon-nanotube-based materials and composites have for producing high-performance next-generation devices for thermoelectric-energy harvesting. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Inorganic nanotubes.

PubMed

Tenne, Reshef; Rao, C N R

2004-10-15

Following the discovery of carbon fullerenes and carbon nanotubes, it was hypothesized that nanoparticles of inorganic compounds with layered (two-dimensional) structure, such as MoS(2), will not be stable against folding and form nanotubes and fullerene-like structures: IF. The synthesis of numerous other inorganic nanotubes has been reported in recent years. Various techniques for the synthesis of inorganic nanotubes, including high-temperature reactions and strategies based on 'chemie douce' (soft chemistry, i.e. low-temperature) processes, are described. First-principle, density functional theory based calculations are able to provide substantial information on the structure and properties of such nanotubes. Various properties of inorganic nanotubes, including mechanical, electronic and optical properties, are described in brief. Some potential applications of the nanotubes in tribology, protection against impact, (photo)catalysis, batteries, etc., are discussed.

Delivery of Cisplatin Anti-Cancer Drug from Carbon, Boron Nitride, and Silicon Carbide Nanotubes Forced by Ag-Nanowire: A Comprehensive Molecular Dynamics Study.

PubMed

Mehrjouei, Esmat; Akbarzadeh, Hamed; Shamkhali, Amir Nasser; Abbaspour, Mohsen; Salemi, Sirous; Abdi, Pooya

2017-07-03

In this work, liberation of cisplatin molecules from interior of a nanotube due to entrance of an Ag-nanowire inside it was simulated by classical molecular dynamics method. The aim of this simulation was investigation on the effects of diameter, chirality, and composition of the nanotube, as well as the influence of temperature on this process. For this purpose, single walled carbon, boron nitride, and silicon carbide nanotube were considered. In order for a more concise comparison of the results, a new parameter namely efficiency of drug release, was introduced. The results demonstrated that the efficiency of drug release is sensitive to its adsorption on outer surface of the nanotube. Moreover, this efficiency is also sensitive to the nanotube composition and its diameter. For the effect of nanotube composition, the results indicated that silicon carbide nanotube has the least efficiency for drug release, due to its strong drug-nanotube. Also, the most important acting forces on drug delivery are van der Waals interactions. Finally, the kinetic of drug release is fast and is not related to the structural parameters of the nanotube and temperature, significantly.

Effects of temperature, strain rate, and vacancies on tensile and fatigue behaviors of silicon-based nanotubes

NASA Astrophysics Data System (ADS)

Jeng, Yeau-Ren; Tsai, Ping-Chi; Fang, Te-Hua

2005-02-01

This paper adopts the Tersoff-Brenner many-body potential function to perform molecular dynamics simulations of the tensile and fatigue behaviors of hypothetical silicon-based tubular nanostructures at various temperatures, strain rates, and vacancy percentages. The tensile test results indicate that with a predicted Young’s modulus of approximately 60GPa , silicon nanotubes (SiNTs) are significantly less stiff than conventional carbon nanotubes. It is observed that the presence of hydrogen has a significant influence on the tensile strength of SiNTs . Additionally, the present results indicate that the tensile strength clearly decreases with increasing temperature and with decreasing strain rate. Moreover, it is shown that the majority of the mechanical properties considered in the present study decrease with an increasing vacancy percentage. Regarding the fatigue tests, this study uses a standard theoretical model to derive curves of amplitude stress versus number of cycles for the current nanotubes. The results demonstrate that the fatigue limit of SiNTs increases with a decreasing vacancy percentage and with increasing temperature.

Immobilization of a molecular catalyst on carbon nanotubes for highly efficient electro-catalytic water oxidation.

PubMed

Li, Fusheng; Li, Lin; Tong, Lianpeng; Daniel, Quentin; Göthelid, Mats; Sun, Licheng

2014-11-21

Electrochemically driven water oxidation has been performed using a molecular water oxidation catalyst immobilized on hybrid carbon nanotubes and nano-material electrodes. A high turnover frequency (TOF) of 7.6 s(-1) together with a high catalytic current density of 2.2 mA cm(-2) was successfully obtained at an overpotential of 480 mV after 1 h of bulk electrolysis.

Molecular perspective on diazonium adsorption for controllable functionalization of single-walled carbon nanotubes in aqueous surfactant solutions.

PubMed

Lin, Shangchao; Hilmer, Andrew J; Mendenhall, Jonathan D; Strano, Michael S; Blankschtein, Daniel

2012-05-16

Functionalization of single-walled carbon nanotubes (SWCNTs) using diazonium salts allows modification of their optical and electronic properties for a variety of applications, ranging from drug-delivery vehicles to molecular sensors. However, control of the functionalization process remains a challenge, requiring molecular-level understanding of the adsorption of diazonium ions onto heterogeneous, charge-mobile SWCNT surfaces, which are typically decorated with surfactants. In this paper, we combine molecular dynamics (MD) simulations, experiments, and equilibrium reaction modeling to understand and model the extent of diazonium functionalization of SWCNTs coated with various surfactants (sodium cholate, sodium dodecyl sulfate, and cetyl trimethylammonium bromide). We show that the free energy of diazonium adsorption, determined using simulations, can be used to rank surfactants in terms of the extent of functionalization attained following their adsorption on the nanotube surface. The difference in binding affinities between linear and rigid surfactants is attributed to the synergistic binding of the diazonium ion to the local "hot/cold spots" formed by the charged surfactant heads. A combined simulation-modeling framework is developed to provide guidance for controlling the various sensitive experimental conditions needed to achieve the desired extent of SWCNT functionalization.

A biosensor for hydrogen peroxide detection based on electronic properties of carbon nanotubes

NASA Astrophysics Data System (ADS)

Majidi, Roya

2013-01-01

Density functional theory has been used to study the effect of hydrogen peroxide on the electronic properties of single walled carbon nanotubes. The metallic and semiconducting carbon nanotubes have been considered in the presence of different number of hydrogen peroxide. The results indicate that hydrogen peroxide has no significant effect on the metallic nanotube and these nanotubes remain to be metallic. In contrast, the electronic properties of the semiconducting nanotubes are so sensitive to hydrogen peroxide. The energy band gap of these nanotubes is decreased by increasing the number of hydrogen peroxide. The electronic sensivity of the carbon nanotubes to hydrogen peroxide opens new insights into developing biosensors based on the single walled carbon nanotubes.

Systems and Methods for Implementing Robust Carbon Nanotube-Based Field Emitters

NASA Technical Reports Server (NTRS)

Kristof, Valerie (Inventor); Manohara, Harish (Inventor); Toda, Risaku (Inventor)

2015-01-01

Systems and methods in accordance with embodiments of the invention implement carbon nanotube-based field emitters. In one embodiment, a method of fabricating a carbon nanotube field emitter includes: patterning a substrate with a catalyst, where the substrate has thereon disposed a diffusion barrier layer; growing a plurality of carbon nanotubes on at least a portion of the patterned catalyst; and heating the substrate to an extent where it begins to soften such that at least a portion of at least one carbon nanotube becomes enveloped by the softened substrate.

Cross-Linked Nanotube Materials with Variable Stiffness Tethers

NASA Technical Reports Server (NTRS)

Frankland, Sarah-Jane V.; Odegard, Gregory M.; Herzog, Matthew N.; Gates, Thomas S.; Fay, Catherine C.

2004-01-01

The constitutive properties of a cross-linked single-walled carbon nanotube material are predicted with a multi-scale model. The material is modeled as a transversely isotropic solid using concepts from equivalent-continuum modeling. The elastic constants are determined using molecular dynamics simulation. Some parameters of the molecular force field are determined specifically for the cross-linker from ab initio calculations. A demonstration of how the cross-linked nanotubes may affect the properties of a nanotube/polyimide composite is included using a micromechanical analysis.

Multiscale Modeling of Carbon Nanotube-Epoxy Nanocomposites

NASA Astrophysics Data System (ADS)

Fasanella, Nicholas A.

Epoxy-composites are widely used in the aerospace industry. In order to improve upon stiffness and thermal conductivity; carbon nanotube additives to epoxies are being explored. This dissertation presents multiscale modeling techniques to study the engineering properties of single walled carbon nanotube (SWNT)-epoxy nanocomposites, consisting of pristine and covalently functionalized systems. Using Molecular Dynamics (MD), thermomechanical properties were calculated for a representative polymer unit cell. Finite Element (FE) and orientation distribution function (ODF) based methods were used in a multiscale framework to obtain macroscale properties. An epoxy network was built using the dendrimer growth approach. The epoxy model was verified by matching the experimental glass transition temperature, density, and dilatation. MD, via the constant valence force field (CVFF), was used to explore the mechanical and dilatometric effects of adding pristine and functionalized SWNTs to epoxy. Full stiffness matrices and linear coefficient of thermal expansion vectors were obtained. The Green-Kubo method was used to investigate the thermal conductivity as a function of temperature for the various nanocomposites. Inefficient phonon transport at the ends of nanotubes is an important factor in the thermal conductivity of the nanocomposites, and for this reason discontinuous nanotubes were modeled in addition to long nanotubes. To obtain continuum-scale elastic properties from the MD data, multiscale modeling was considered to give better control over the volume fraction of nanotubes, and investigate the effects of nanotube alignment. Two methods were considered; an FE based method, and an ODF based method. The FE method probabilistically assigned elastic properties of elements from the MD lattice results based on the desired volume fraction and alignment of the nanotubes. For the ODF method, a distribution function was generated based on the desired amount of nanotube alignment

Freezing Temperatures, Ice Nanotubes Structures, and Proton Ordering of TIP4P/ICE Water inside Single Wall Carbon Nanotubes.

PubMed

Pugliese, P; Conde, M M; Rovere, M; Gallo, P

2017-11-16

A very recent experimental paper importantly and unexpectedly showed that water in carbon nanotubes is already in the solid ordered phase at the temperature where bulk water boils. The water models used so far in literature for molecular dynamics simulations in carbon nanotubes show freezing temperatures lower than the experiments. We present here results from molecular dynamics simulations of water inside single walled carbon nanotubes using an extremely realistic model for both liquid and icy water, the TIP4P/ICE. The water behavior inside nanotubes of different diameters has been studied upon cooling along the isobars at ambient pressure starting from temperatures where water is in a liquid state. We studied the liquid/solid transition, and we observed freezing temperatures higher than in bulk water and that depend on the diameter of the nanotube. The maximum freezing temperature found is 390 K, which is in remarkable agreement with the recent experimental measurements. We have also analyzed the ice structure called "ice nanotube" that water forms inside the single walled carbon nanotubes when it freezes. The ice forms observed are in agreement with previous results obtained with different water models. A novel finding, a partial proton ordering, is evidenced in our ice nanotubes at finite temperature.

Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: interpretation of physicochemical properties from optimal QSAR models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Esposito, Emilio Xavier, E-mail: emilio@exeResearch.com; The Chem21 Group, Inc., 1780 Wilson Drive, Lake Forest, IL 60045; Hopfinger, Anton J., E-mail: hopfingr@gmail.com

2015-10-01

Carbon nanotubes have become widely used in a variety of applications including biosensors and drug carriers. Therefore, the issue of carbon nanotube toxicity is increasingly an area of focus and concern. While previous studies have focused on the gross mechanisms of action relating to nanomaterials interacting with biological entities, this study proposes detailed mechanisms of action, relating to nanotoxicity, for a series of decorated (functionalized) carbon nanotube complexes based on previously reported QSAR models. Possible mechanisms of nanotoxicity for six endpoints (bovine serum albumin, carbonic anhydrase, chymotrypsin, hemoglobin along with cell viability and nitrogen oxide production) have been extracted frommore » the corresponding optimized QSAR models. The molecular features relevant to each of the endpoint respective mechanism of action for the decorated nanotubes are also discussed. Based on the molecular information contained within the optimal QSAR models for each nanotoxicity endpoint, either the decorator attached to the nanotube is directly responsible for the expression of a particular activity, irrespective of the decorator's 3D-geometry and independent of the nanotube, or those decorators having structures that place the functional groups of the decorators as far as possible from the nanotube surface most strongly influence the biological activity. These molecular descriptors are further used to hypothesize specific interactions involved in the expression of each of the six biological endpoints. - Highlights: • Proposed toxicity mechanism of action for decorated nanotubes complexes • Discussion of the key molecular features for each endpoint's mechanism of action • Unique mechanisms of action for each of the six biological systems • Hypothesized mechanisms of action based on QSAR/QNAR predictive models.« less

Molecular Insights into Carbon Nanotube Supercapacitors: Capacitance Independent of Voltage and Temperature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feng, Guang; Li, Song; Atchison, Jennifer S.

2013-04-12

Molecular dynamics (MD) simulations of supercapacitors with single-walled carbon nanotube (SWCNT) electrodes in room-temperature ionic liquids were performed to investigate the influences of the applied electrical potential, the radius/curvature of SWCNTs, and temperature on their capacitive behavior. It is found that (1) SWCNTs-based supercapacitors exhibit a near-flat capacitance–potential curve, (2) the capacitance increases as the tube radius decreases, and (3) the capacitance depends little on the temperature. We report the first MD study showing the influence of the electrode curvature on the capacitance–potential curve and negligible dependence of temperature on capacitance of tubular electrode. The latter is in good agreementmore » with recent experimental findings and is attributed to the similarity of the electrical double layer (EDL) microstructure with temperature varying from 260 to 400 K. The electrode curvature effect is explained by the dominance of charge overscreening and increased ion density per unit area of electrode surface.« less

Single-walled carbon nanotubes as near-infrared optical biosensors for life sciences and biomedicine.

PubMed

Jain, Astha; Homayoun, Aida; Bannister, Christopher W; Yum, Kyungsuk

2015-03-01

Single-walled carbon nanotubes that emit photostable near-infrared fluorescence have emerged as near-infrared optical biosensors for life sciences and biomedicine. Since the discovery of their near-infrared fluorescence, researchers have engineered single-walled carbon nanotubes to function as an optical biosensor that selectively modulates its fluorescence upon binding of target molecules. Here we review the recent advances in the single-walled carbon nanotube-based optical sensing technology for life sciences and biomedicine. We discuss the structure and optical properties of single-walled carbon nanotubes, the mechanisms for molecular recognition and signal transduction in single-walled carbon nanotube complexes, and the recent development of various single-walled carbon nanotube-based optical biosensors. We also discuss the opportunities and challenges to translate this emerging technology into biomedical research and clinical use, including the biological safety of single-walled carbon nanotubes. The advances in single-walled carbon nanotube-based near-infrared optical sensing technology open up a new avenue for in vitro and in vivo biosensing with high sensitivity and high spatial resolution, beneficial for many areas of life sciences and biomedicine. Copyright © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Understanding selective molecular recognition in integrated carbon nanotube-polymer sensors by simulating physical analyte binding on carbon nanotube-polymer scaffolds.

PubMed

Lin, Shangchao; Zhang, Jingqing; Strano, Michael S; Blankschtein, Daniel

2014-08-28

Macromolecular scaffolds made of polymer-wrapped single-walled carbon nanotubes (SWCNTs) have been explored recently (Zhang et al., Nature Nanotechnology, 2013) as a new class of molecular-recognition motifs. However, selective analyte recognition is still challenging and lacks the underlying fundamental understanding needed for its practical implementation in biological sensors. In this report, we combine coarse-grained molecular dynamics (CGMD) simulations, physical adsorption/binding theories, and photoluminescence (PL) experiments to provide molecular insight into the selectivity of such sensors towards a large set of biologically important analytes. We find that the physical binding affinities of the analytes on a bare SWCNT partially correlate with their distribution coefficients in a bulk water/octanol system, suggesting that the analyte hydrophobicity plays a key role in determining the binding affinities of the analytes considered, along with the various specific interactions between the analytes and the polymer anchor groups. Two distinct categories of analytes are identified to demonstrate a complex picture for the correlation between optical sensor signals and the simulated binding affinities. Specifically, a good correlation was found between the sensor signals and the physical binding affinities of the three hormones (estradiol, melatonin, and thyroxine), the neurotransmitter (dopamine), and the vitamin (riboflavin) to the SWCNT-polymer scaffold. The four amino acids (aspartate, glycine, histidine, and tryptophan) and the two monosaccharides (fructose and glucose) considered were identified as blank analytes which are unable to induce sensor signals. The results indicate great success of our physical adsorption-based model in explaining the ranking in sensor selectivities. The combined framework presented here can be used to screen and select polymers that can potentially be used for creating synthetic molecular recognition motifs.

Oxidation of Carbon Nanotubes in an Ionizing Environment.

PubMed

Koh, Ai Leen; Gidcumb, Emily; Zhou, Otto; Sinclair, Robert

2016-02-10

In this work, we present systematic studies on how an illuminating electron beam which ionizes molecular gas species can influence the mechanism of carbon nanotube oxidation in an environmental transmission electron microscope (ETEM). We found that preferential attack of the nanotube tips is much more prevalent than for oxidation in a molecular gas environment. We establish the cumulative electron doses required to damage carbon nanotubes from 80 keV electron beam irradiation in gas versus in high vacuum. Our results provide guidelines for the electron doses required to study carbon nanotubes within or without a gas environment, to determine or ameliorate the influence of the imaging electron beam. This work has important implications for in situ studies as well as for the oxidation of carbon nanotubes in an ionizing environment such as that occurring during field emission.

Mesoscale mechanics of twisting carbon nanotube yarns.

PubMed

Mirzaeifar, Reza; Qin, Zhao; Buehler, Markus J

2015-03-12

Fabricating continuous macroscopic carbon nanotube (CNT) yarns with mechanical properties close to individual CNTs remains a major challenge. Spinning CNT fibers and ribbons for enhancing the weak interactions between the nanotubes is a simple and efficient method for fabricating high-strength and tough continuous yarns. Here we investigate the mesoscale mechanics of twisting CNT yarns using full atomistic and coarse grained molecular dynamics simulations, considering concurrent mechanisms at multiple length-scales. To investigate the mechanical response of such a complex structure without losing insights into the molecular mechanism, we applied a multiscale strategy. The full atomistic results are used for training a coarse grained model for studying larger systems consisting of several CNTs. The mesoscopic model parameters are updated as a function of the twist angle, based on the full atomistic results, in order to incorporate the atomistic scale deformation mechanisms in larger scale simulations. By bridging across two length scales, our model is capable of accurately predicting the mechanical behavior of twisted yarns while the atomistic level deformations in individual nanotubes are integrated into the model by updating the parameters. Our results focused on studying a bundle of close packed nanotubes provide novel mechanistic insights into the spinning of CNTs. Our simulations reveal how twisting a bundle of CNTs improves the shear interaction between the nanotubes up to a certain level due to increasing the interaction surface. Furthermore, twisting the bundle weakens the intertube interactions due to excessive deformation in the cross sections of individual CNTs in the bundle.

Imperceptible and Ultraflexible p-Type Transistors and Macroelectronics Based on Carbon Nanotubes.

PubMed

Cao, Xuan; Cao, Yu; Zhou, Chongwu

2016-01-26

Flexible thin-film transistors based on semiconducting single-wall carbon nanotubes are promising for flexible digital circuits, artificial skins, radio frequency devices, active-matrix-based displays, and sensors due to the outstanding electrical properties and intrinsic mechanical strength of carbon nanotubes. Nevertheless, previous research effort only led to nanotube thin-film transistors with the smallest bending radius down to 1 mm. In this paper, we have realized the full potential of carbon nanotubes by making ultraflexible and imperceptible p-type transistors and circuits with a bending radius down to 40 μm. In addition, the resulted transistors show mobility up to 12.04 cm(2) V(-1) S(-1), high on-off ratio (∼10(6)), ultralight weight (<3 g/m(2)), and good mechanical robustness (accommodating severe crumpling and 67% compressive strain). Furthermore, the nanotube circuits can operate properly with 33% compressive strain. On the basis of the aforementioned features, our ultraflexible p-type nanotube transistors and circuits have great potential to work as indispensable components for ultraflexible complementary electronics.

A molecular dynamics study on Young's modulus and tribology of carbon nanotube reinforced styrene-butadiene rubber.

PubMed

Chawla, Raj; Sharma, Sumit

2018-03-18

Styrene-butadiene rubber is a copolymer widely used in making car tires and has excellent abrasion resistance. The Young's modulus and tribology of pure styrene butadiene rubber (SBR) polymer and carbon nanotube reinforced polymer composites have been investigated using molecular dynamics simulations. The mechanism of enhanced tribology properties using carbon nanotube has been studied and discussed. The obtained Young's modulus shows the enhancement in mechanical properties of SBR polymer when carbon nanotubes are used as reinforcement. The concentration, temperature and velocity profiles, radial distribution function, frictional stresses, and cohesive energy density are calculated and analyzed in detail. The Young's modulus of SBR matrix increases about 29.16% in the presence of the 5% CNT. The atom movement velocity and average cohesive energy density in the friction area of pure SBR matrix was found to be more than that of the CNT/SBR composite. Graphical abstract Initial and final conditions of (a) pure SBR matrix and (b) CNT/SBR matrix subjected toshear loading and frictional stresses of top Fe layers of both pure SBR and CNT/SBR composite.

High-performance radio frequency transistors based on diameter-separated semiconducting carbon nanotubes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cao, Yu; Che, Yuchi; Zhou, Chongwu, E-mail: chongwuz@usc.edu

In this paper, we report the high-performance radio-frequency transistors based on the single-walled semiconducting carbon nanotubes with a refined average diameter of ∼1.6 nm. These diameter-separated carbon nanotube transistors show excellent transconductance of 55 μS/μm and desirable drain current saturation with an output resistance of ∼100 KΩ μm. An exceptional radio-frequency performance is also achieved with current gain and power gain cut-off frequencies of 23 GHz and 20 GHz (extrinsic) and 65 GHz and 35 GHz (intrinsic), respectively. These radio-frequency metrics are among the highest reported for the carbon nanotube thin-film transistors. This study provides demonstration of radio frequency transistors based on carbon nanotubes with tailoredmore » diameter distributions, which will guide the future application of carbon nanotubes in radio-frequency electronics.« less

Single functional group interactions with individual carbon nanotubes

NASA Astrophysics Data System (ADS)

Friddle, Raymond W.; Lemieux, Melburne C.; Cicero, Giancarlo; Artyukhin, Alexander B.; Tsukruk, Vladimir V.; Grossman, Jeffrey C.; Galli, Giulia; Noy, Aleksandr

2007-11-01

Carbon nanotubes display a consummate blend of materials properties that affect applications ranging from nanoelectronic circuits and biosensors to field emitters and membranes. These applications use the non-covalent interactions between the nanotubes and chemical functionalities, often involving a few molecules at a time. Despite their wide use, we still lack a fundamental understanding and molecular-level control of these interactions. We have used chemical force microscopy to measure the strength of the interactions of single chemical functional groups with the sidewalls of vapour-grown individual single-walled carbon nanotubes. Surprisingly, the interaction strength does not follow conventional trends of increasing polarity or hydrophobicity, and instead reflects the complex electronic interactions between the nanotube and the functional group. Ab initio calculations confirm the observed trends and predict binding force distributions for a single molecular contact that match the experimental results. Our analysis also reveals the important role of molecular linkage dynamics in determining interaction strength at the single functional group level.

Bolometric-Effect-Based Wavelength-Selective Photodetectors Using Sorted Single Chirality Carbon Nanotubes

PubMed Central

Zhang, Suoming; Cai, Le; Wang, Tongyu; Shi, Rongmei; Miao, Jinshui; Wei, Li; Chen, Yuan; Sepúlveda, Nelson; Wang, Chuan

2015-01-01

This paper exploits the chirality-dependent optical properties of single-wall carbon nanotubes for applications in wavelength-selective photodetectors. We demonstrate that thin-film transistors made with networks of carbon nanotubes work effectively as light sensors under laser illumination. Such photoresponse was attributed to photothermal effect instead of photogenerated carriers and the conclusion is further supported by temperature measurements. Additionally, by using different types of carbon nanotubes, including a single chirality (9,8) nanotube, the devices exhibit wavelength-selective response, which coincides well with the absorption spectra of the corresponding carbon nanotubes. This is one of the first reports of controllable and wavelength-selective bolometric photoresponse in macroscale assemblies of chirality-sorted carbon nanotubes. The results presented here provide a viable route for achieving bolometric-effect-based photodetectors with programmable response spanning from visible to near-infrared by using carbon nanotubes with pre-selected chiralities. PMID:26643777

Theory of Carbon Nanotube (CNT)-Based Electron Field Emitters

PubMed Central

Bocharov, Grigory S.; Eletskii, Alexander V.

2013-01-01

Theoretical problems arising in connection with development and operation of electron field emitters on the basis of carbon nanotubes are reviewed. The physical aspects of electron field emission that underlie the unique emission properties of carbon nanotubes (CNTs) are considered. Physical effects and phenomena affecting the emission characteristics of CNT cathodes are analyzed. Effects given particular attention include: the electric field amplification near a CNT tip with taking into account the shape of the tip, the deviation from the vertical orientation of nanotubes and electrical field-induced alignment of those; electric field screening by neighboring nanotubes; statistical spread of the parameters of the individual CNTs comprising the cathode; the thermal effects resulting in degradation of nanotubes during emission. Simultaneous consideration of the above-listed effects permitted the development of the optimization procedure for CNT array in terms of the maximum reachable emission current density. In accordance with this procedure, the optimum inter-tube distance in the array depends on the region of the external voltage applied. The phenomenon of self-misalignment of nanotubes in an array has been predicted and analyzed in terms of the recent experiments performed. A mechanism of degradation of CNT-based electron field emitters has been analyzed consisting of the bombardment of the emitters by ions formed as a result of electron impact ionization of the residual gas molecules. PMID:28348342

Characterization of multiwalled carbon nanotube-polymethyl methacrylate composite resins as denture base materials.

PubMed

Wang, Russell; Tao, Junliang; Yu, Bill; Dai, Liming

2014-04-01

Most fractures of dentures occur during function, primarily because of the flexural fatigue of denture resins. The purpose of this study was to evaluate a polymethyl methacrylate denture base material modified with multiwalled carbon nanotubes in terms of fatigue resistance, flexural strength, and resilience. Denture resin specimens were fabricated: control, 0.5 wt%, 1 wt%, and 2 wt% of multiwalled carbon nanotubes. Multiwalled carbon nanotubes were dispersed by sonication. Thermogravimetric analysis was used to determine quantitative dispersions of multiwalled carbon nanotubes in polymethyl methacrylate. Raman spectroscopic analyses were used to evaluate interfacial reactions between the multiwalled carbon nanotubes and the polymethyl methacrylate matrix. Groups with and without multiwalled carbon nanotubes were subjected to a 3-point-bending test for flexural strength. Resilience was derived from a stress and/or strain curve. Fatigue resistance was conducted by a 4-point bending test. Fractured surfaces were analyzed by scanning electron microscopy. One-way ANOVA and the Duncan tests were used to identify any statistical differences (α=.05). Thermogravimetric analysis verified the accurate amounts of multiwalled carbon nanotubes dispersed in the polymethyl methacrylate resin. Raman spectroscopy showed an interfacial reaction between the multiwalled carbon nanotubes and the polymethyl methacrylate matrix. Statistical analyses revealed significant differences in static and dynamic loadings among the groups. The worst mechanical properties were in the 2 wt% multiwalled carbon nanotubes (P<.05), and 0.5 wt% and 1 wt% multiwalled carbon nanotubes significantly improved flexural strength and resilience. All multiwalled carbon nanotubes-polymethyl methacrylate groups showed poor fatigue resistance. The scanning electron microscopy results indicated more agglomerations in the 2% multiwalled carbon nanotubes. Multiwalled carbon nanotubes-polymethyl methacrylate groups

Fluorometric determination of nucleic acids based on the use of polydopamine nanotubes and target-induced strand displacement amplification.

PubMed

Ge, Jia; Bai, Dong-Mei; -Geng, Xin; Hu, Ya-Lei; Cai, Qi-Yong; Xing, Ke; Zhang, Lin; Li, Zhao-Hui

2018-01-10

The authors describe a fluorometric method for the quantitation of nucleic acids by combining (a) cycled strand displacement amplification, (b) the unique features of the DNA probe SYBR Green, and (c) polydopamine nanotubes. SYBR Green undergoes strong fluorescence enhancement upon intercalation into double-stranded DNA (dsDNA). The polydopamine nanotubes selectively adsorb single-stranded DNA (ssDNA) and molecular beacons. In the absence of target DNA, the molecular beacon, primer and SYBR Green are adsorbed on the surface of polydopamine nanotubes. This results in quenching of the fluorescence of SYBR Green, typically measured at excitation/emission wavelengths of 488/518 nm. Upon addition of analyte (target DNA) and polymerase, the stem of the molecular beacon is opened so that it can bind to the primer. This triggers target strand displacement polymerization, during which dsDNA is synthesized. The hybridized target is then displaced due to the strand displacement activity of the polymerase. The displaced target hybridizes with another molecular beacon. This triggers the next round of polymerization. Consequently, a large amount of dsDNA is formed which is detected by addition of SYBR Green. Thus, sensitive and selective fluorometric detection is realized. The fluorescent sensing strategy shows very good analytical performances towards DNA detection, such as a wide linear range from 0.05 to 25 nM with a low limit of detection of 20 pM. Graphical abstract Schematic of a fluorometric strategy for highly sensitive and selective determination of nucleic acids by combining strand displacement amplification and the unique features of SYBR Green I (SG) and polydopamine nanotubes.

Systems and Methods for Fabricating Carbon Nanotube-Based Vacuum Electronic Devices

NASA Technical Reports Server (NTRS)

Manohara, Harish (Inventor); Toda, Risaku (Inventor); Del Castillo, Linda Y. (Inventor); Murthy, Rakesh (Inventor)

2015-01-01

Systems and methods in accordance with embodiments of the invention proficiently produce carbon nanotube-based vacuum electronic devices. In one embodiment a method of fabricating a carbon nanotube-based vacuum electronic device includes: growing carbon nanotubes onto a substrate to form a cathode; assembling a stack that includes the cathode, an anode, and a first layer that includes an alignment slot; disposing a microsphere partially into the alignment slot during the assembling of the stack such that the microsphere protrudes from the alignment slot and can thereby separate the first layer from an adjacent layer; and encasing the stack in a vacuum sealed container.

Multifunctional Carbon Nanotube-Based Sensors for Damage Detection and Self Healing in Structural Composites

DTIC Science & Technology

2010-10-29

established based on the concept of equipotential surface . The effect of nanotube length on the critical charge level is plotted in Fig. 17. Fig...walled carbon nanotubes was used to develop composites with agglomerated regions of nanotubes at the fiber surface [3]. An image of the nanotube...coating on the surface of two E-glass fibers is shown in Fig. 5. Fig. 5. (a) Carbon nanotube agglomerates on the surface of glass fibers in the

Low-Temperature Plasma Functionalization of Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Khare, Bishun; Meyyappan, M.

2004-01-01

A low-temperature plasma process has been devised for attaching specified molecular groups to carbon nanotubes in order to impart desired chemical and/or physical properties to the nanotubes for specific applications. Unlike carbon-nanotube- functionalization processes reported heretofore, this process does not involve the use of wet chemicals, does not involve exposure of the nanotubes to high temperatures, and generates very little chemical residue. In addition, this process can be carried out in a relatively simple apparatus and can readily be scaled up to mass production.

Multiplexed Five-Color Molecular Imaging of Cancer Cells and Tumor Tissues with Carbon Nanotube Raman Tags in the Near-Infrared

PubMed Central

Liu, Zhuang; Tabakman, Scott; Sherlock, Sarah; Li, Xiaolin; Chen, Zhuo; Jiang, Kaili; Fan, Shoushan; Dai, Hongjie

2011-01-01

Single-walled carbon nanotubes (SWNTs) with five different C13/C12 isotope compositions and well-separated Raman peaks have been synthesized and conjugated to five targeting ligands in order to impart molecular specificity. Multiplexed Raman imaging of live cells has been carried out by highly specific staining of cells with a five-color mixture of SWNTs. Ex vivo multiplexed Raman imaging of tumor samples uncovers a surprising up-regulation of epidermal growth factor receptor (EGFR) on LS174T colon cancer cells from cell culture to in vivo tumor growth. This is the first time five-color multiplexed molecular imaging has been performed in the near-infrared (NIR) region under a single laser excitation. Near zero interfering background of imaging is achieved due to the sharp Raman peaks unique to nanotubes over the low, smooth autofluorescence background of biological species. PMID:21442006

Temperature-Induced Phase Separation in Molecular Assembly of Nanotubes Comprising Amphiphilic Polypeptide with Poly( N-Ethyl Glycine) in Water by a Hydrophilic-Region Driven Type Mechanism.

PubMed

Hattori, Tetsuya; Itagaki, Toru; Uji, Hirotaka; Kimura, Shunsaku

2018-06-20

Two kinds of amphiphilic polypeptides having different types of hydrophilic polypeptoids, poly(sarcosine)-b-(L-Leu-Aib)6 (ML12) and poly(N-ethyl glycine)-b-(L-Leu-Aib)6 (EL12), were self-assembled via two paths to phase-separated nanotubes. One path was via sticking ML12 nanotubes with EL12 nanotubes, and the other was a preparation from a mixture of ML12 and EL12 in solution. In either case, nanotubes showed temperature-induced phase separation along the long axis, which was observed by two methods of labeling one phase with gold nanoparticles and fluorescence resonance energy transfer between the components. The phase-separation was ascribed to aggregation of poly(N-ethyl glycine) blocks over the cloud point temperature. The addition of 5% trifluoroethanol was needed for the phase separation, because the tight association of the helices in the hydrophobic region should be loosened to allow lateral diffusion of the components to be separated. The phase-separation in molecular assemblies in water based on the hydrophilic-region driven type mechanism therefore requires sophisticated balances of association forces exerting among the hydrophilic and hydrophobic regions of the amphiphilic polypeptoids.

Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: interpretation of physicochemical properties from optimal QSAR models.

PubMed

Esposito, Emilio Xavier; Hopfinger, Anton J; Shao, Chi-Yu; Su, Bo-Han; Chen, Sing-Zuo; Tseng, Yufeng Jane

2015-10-01

Carbon nanotubes have become widely used in a variety of applications including biosensors and drug carriers. Therefore, the issue of carbon nanotube toxicity is increasingly an area of focus and concern. While previous studies have focused on the gross mechanisms of action relating to nanomaterials interacting with biological entities, this study proposes detailed mechanisms of action, relating to nanotoxicity, for a series of decorated (functionalized) carbon nanotube complexes based on previously reported QSAR models. Possible mechanisms of nanotoxicity for six endpoints (bovine serum albumin, carbonic anhydrase, chymotrypsin, hemoglobin along with cell viability and nitrogen oxide production) have been extracted from the corresponding optimized QSAR models. The molecular features relevant to each of the endpoint respective mechanism of action for the decorated nanotubes are also discussed. Based on the molecular information contained within the optimal QSAR models for each nanotoxicity endpoint, either the decorator attached to the nanotube is directly responsible for the expression of a particular activity, irrespective of the decorator's 3D-geometry and independent of the nanotube, or those decorators having structures that place the functional groups of the decorators as far as possible from the nanotube surface most strongly influence the biological activity. These molecular descriptors are further used to hypothesize specific interactions involved in the expression of each of the six biological endpoints. Copyright © 2015 Elsevier Inc. All rights reserved.

Dissociation of single-strand DNA: single-walled carbon nanotube hybrids by Watson-Crick base-pairing.

PubMed

Jung, Seungwon; Cha, Misun; Park, Jiyong; Jeong, Namjo; Kim, Gunn; Park, Changwon; Ihm, Jisoon; Lee, Junghoon

2010-08-18

It has been known that single-strand DNA wraps around a single-walled carbon nanotube (SWNT) by pi-stacking. In this paper it is demonstrated that such DNA is dissociated from the SWNT by Watson-Crick base-pairing with a complementary sequence. Measurement of field effect transistor characteristics indicates a shift of the electrical properties as a result of this "unwrapping" event. We further confirm the suggested process through Raman spectroscopy and gel electrophoresis. Experimental results are verified in view of atomistic mechanisms with molecular dynamics simulations and binding energy analyses.

Modeling of a carbon nanotube ultracapacitor.

PubMed

Orphanou, Antonis; Yamada, Toshishige; Yang, Cary Y

2012-03-09

The modeling of carbon nanotube ultracapacitor (CNU) performance based on the simulation of electrolyte ion motion between the cathode and the anode is described. Using a molecular dynamics (MD) approach, the equilibrium positions of the electrode charges interacting through the Coulomb potential are determined, which in turn yield the equipotential surface and electric field associated with the capacitor. With an applied ac voltage, the current is computed based on the nanotube and electrolyte particle distribution and interaction, resulting in the frequency-dependent impedance Z(ω). From the current and impedance profiles, the Nyquist and cyclic voltammetry (CV) plots are then extracted. The results of these calculations compare well with existing experimental data. A lumped-element equivalent circuit for the CNU is proposed and the impedance computed from this circuit correlates well with the simulated and measured impedances.

A Bio-Inspired Two-Layer Sensing Structure of Polypeptide and Multiple-Walled Carbon Nanotube to Sense Small Molecular Gases

PubMed Central

Wang, Li-Chun; Su, Tseng-Hsiung; Ho, Cheng-Long; Yang, Shang-Ren; Chiu, Shih-Wen; Kuo, Han-Wen; Tang, Kea-Tiong

2015-01-01

In this paper, we propose a bio-inspired, two-layer, multiple-walled carbon nanotube (MWCNT)-polypeptide composite sensing device. The MWCNT serves as a responsive and conductive layer, and the nonselective polypeptide (40 mer) coating the top of the MWCNT acts as a filter into which small molecular gases pass. Instead of using selective peptides to sense specific odorants, we propose using nonselective, peptide-based sensors to monitor various types of volatile organic compounds. In this study, depending on gas interaction and molecular sizes, the randomly selected polypeptide enabled the recognition of certain polar volatile chemical vapors, such as amines, and the improved discernment of low-concentration gases. The results of our investigation demonstrated that the polypeptide-coated sensors can detect ammonia at a level of several hundred ppm and barely responded to triethylamine. PMID:25751078

Regulating Ion Transport in Peptide Nanotubes by Tailoring the Nanotube Lumen Chemistry.

PubMed

Ruiz, Luis; Benjamin, Ari; Sullivan, Matthew; Keten, Sinan

2015-05-07

We use atomistic nonequilibrium molecular dynamics simulations to demonstrate how specific ionic flux in peptide nanotubes can be regulated by tailoring the lumen chemistry through single amino acid substitutions. By varying the size and polarity of the functional group inserted into the nanotube interior, we are able to adjust the Na(+) flux by over an order of magnitude. Cl(-) is consistently denied passage. Bulky, nonpolar groups encourage interactions between the Na(+) and the peptide backbone carbonyl groups, disrupting the Na(+) solvation shell and slowing the transport of Na(+). Small groups have the opposite effect and accelerate flow. These results suggest that relative ion flux and selectivity can be precisely regulated in subnanometer pores by molecularly defining the lumen according to biological principles.

In silico assembly and nanomechanical characterization of carbon nanotube buckypaper.

PubMed

Cranford, Steven W; Buehler, Markus J

2010-07-02

Carbon nanotube sheets or films, also known as 'buckypaper', have been proposed for use in actuating, structural and filtration systems, based in part on their unique and robust mechanical properties. Computational modeling of such a fibrous nanostructure is hindered by both the random arrangement of the constituent elements as well as the time- and length-scales accessible to atomistic level molecular dynamics modeling. Here we present a novel in silico assembly procedure based on a coarse-grain model of carbon nanotubes, used to attain a representative mesoscopic buckypaper model that circumvents the need for probabilistic approaches. By variation in assembly parameters, including the initial nanotube density and ratio of nanotube type (single- and double-walled), the porosity of the resulting buckypaper can be varied threefold, from approximately 0.3 to 0.9. Further, through simulation of nanoindentation, the Young's modulus is shown to be tunable through manipulation of nanotube type and density over a range of approximately 0.2-3.1 GPa, in good agreement with experimental findings of the modulus of assembled carbon nanotube films. In addition to carbon nanotubes, the coarse-grain model and assembly process can be adapted for other fibrous nanostructures such as electrospun polymeric composites, high performance nonwoven ballistic materials, or fibrous protein aggregates, facilitating the development and characterization of novel nanomaterials and composites as well as the analysis of biological materials such as protein fiber films and bulk structures.

In silico assembly and nanomechanical characterization of carbon nanotube buckypaper

NASA Astrophysics Data System (ADS)

Cranford, Steven W.; Buehler, Markus J.

2010-07-01

Carbon nanotube sheets or films, also known as 'buckypaper', have been proposed for use in actuating, structural and filtration systems, based in part on their unique and robust mechanical properties. Computational modeling of such a fibrous nanostructure is hindered by both the random arrangement of the constituent elements as well as the time- and length-scales accessible to atomistic level molecular dynamics modeling. Here we present a novel in silico assembly procedure based on a coarse-grain model of carbon nanotubes, used to attain a representative mesoscopic buckypaper model that circumvents the need for probabilistic approaches. By variation in assembly parameters, including the initial nanotube density and ratio of nanotube type (single- and double-walled), the porosity of the resulting buckypaper can be varied threefold, from approximately 0.3 to 0.9. Further, through simulation of nanoindentation, the Young's modulus is shown to be tunable through manipulation of nanotube type and density over a range of approximately 0.2-3.1 GPa, in good agreement with experimental findings of the modulus of assembled carbon nanotube films. In addition to carbon nanotubes, the coarse-grain model and assembly process can be adapted for other fibrous nanostructures such as electrospun polymeric composites, high performance nonwoven ballistic materials, or fibrous protein aggregates, facilitating the development and characterization of novel nanomaterials and composites as well as the analysis of biological materials such as protein fiber films and bulk structures.

Investigation of Thermal Expansion Properties of Single Walled Carbon Nanotubes by Raman Spectroscopy and Molecular Dynamics Simulation

NASA Astrophysics Data System (ADS)

Casimir, Daniel

The mechanical properties of nano-sized materials seem to differ significantly from the predicted behavior of their bulk macroscopic counterparts (Smart, 2014, 16). The former tend to be stronger, more malleable and exhibit greater flexibility. The thermal properties of materials have also been shown to be altered significantly after having been shrunken to nanometer dimensions. The nano material that exhibits this peculiar behavior that is studied in this dissertation are single walled carbon nanotubes. Single walled carbon nanotubes are hollow cylindrical tubes that are one atomic layer in thickness and made up of sp2 hybridized carbon atoms. The majority of samples have diameters on the order 1 nm, with lengths ranging from 1 micron to sometimes a centimeter (Tomanek, 2008, v). The thermo-mechanical quantity that I specifically examine in this research is the linear and volume thermal expansion coefficients of SWCNTs. The mean linear thermal expansion coefficient is the ratio of the change in unit length in response to a 1 degree Celsius rise in temperature. The "true" value of this quantity is obtained in the theoretical limit of a vanishing temperature range DeltaT in the ratio stated above. However, this simply stated thermo-mechanical quantity for Carbon Nanotubes still remains a controversial topic, with widespread discrepancies among results of certain magnitudes - such as the temperature at the occurrence of maximum contraction, and at the transition from contraction to expansion. In conclusion, there is much incentive in examining the somewhat controversial variation in the behavior and quoted values of the thermal expansion of these quasi one-dimensional objects. In this study, I examine this important property of single walled carbon nanotubes using Resonant Raman Spectroscopy and Molecular Dynamics Simulation based on the Adaptive Intermolecular Reactive Empirical Bond Order potential. The latter is a well established potential that is well-suited to

Fast Electromechanical Switches Based on Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Kaul, Anupama; Wong, Eric; Epp, Larry

2008-01-01

Electrostatically actuated nanoelectromechanical switches based on carbon nanotubes have been fabricated and tested in a continuing effort to develop high-speed switches for a variety of stationary and portable electronic equipment. As explained below, these devices offer advantages over electrostatically actuated microelectromechanical switches, which, heretofore, have represented the state of the art of rapid, highly miniaturized electromechanical switches. Potential applications for these devices include computer memories, cellular telephones, communication networks, scientific instrumentation, and general radiation-hard electronic equipment. A representative device of the present type includes a single-wall carbon nanotube suspended over a trench about 130 nm wide and 20 nm deep in an electrically insulating material. The ends of the carbon nanotube are connected to metal electrodes, denoted the source and drain electrodes. At bottom of the trench is another metal electrode, denoted the pull electrode (see figure). In the off or open switch state, no voltage is applied, and the nanotube remains out of contact with the pull electrode. When a sufficiently large electric potential (switching potential) is applied between the pull electrode and either or both of the source and drain electrodes, the resulting electrostatic attraction bends and stretches the nanotube into contact with the pull electrode, thereby putting the switch into the "on" or "closed" state, in which substantial current (typically as much as hundreds of nanoamperes) is conducted. Devices of this type for use in initial experiments were fabricated on a thermally oxidized Si wafer, onto which Nb was sputter-deposited for use as the pull-electrode layer. Nb was chosen because its refractory nature would enable it to withstand the chemical and thermal conditions to be subsequently imposed for growing carbon nanotubes. A 200- nm-thick layer of SiO2 was formed on top of the Nb layer by plasma

The structure of carbon nanotubes formed of graphene layers L4-8, L5-7, L3-12, L4-6-12

NASA Astrophysics Data System (ADS)

Shapovalova, K. E.; Belenkov, E. A.

2017-11-01

We geometrically calculate the optimized structure of nanotubes based on the graphene layers, using the method of molecular mechanics MM+. It was found that only the nanotubes, based on the graphene layers L4-8, L5-7, L3-12, L4-6-12, have a cylindrical form. Calculations of the sublimation energy, carried out using the semi-empirical quantum-mechanic method PM3, show that energy increases with the increase of nanotube diameters.

Composition Based Strategies for Controlling Radii in Lipid Nanotubes

PubMed Central

Kurczy, Michael E.; Mellander, Lisa J.; Najafinobar, Neda; Cans, Ann-Sofie

2014-01-01

Nature routinely carries out small-scale chemistry within lipid bound cells and organelles. Liposome–lipid nanotube networks are being developed by many researchers in attempt to imitate these membrane enclosed environments, with the goal to perform small-scale chemical studies. These systems are well characterized in terms of the diameter of the giant unilamellar vesicles they are constructed from and the length of the nanotubes connecting them. Here we evaluate two methods based on intrinsic curvature for adjusting the diameter of the nanotube, an aspect of the network that has not previously been controllable. This was done by altering the lipid composition of the network membrane with two different approaches. In the first, the composition of the membrane was altered via lipid incubation of exogenous lipids; either with the addition of the low intrinsic curvature lipid soy phosphatidylcholine (soy-PC) or the high intrinsic curvature lipid soy phosphatidylethanolamine (soy-PE). In the second approach, exogenous lipids were added to the total lipid composition during liposome formation. Here we show that for both lipid augmentation methods, we observed a decrease in nanotube diameter following soy-PE additions but no significant change in size following the addition of soy-PC. Our results demonstrate that the effect of soy-PE on nanotube diameter is independent of the method of addition and suggests that high curvature soy-PE molecules facilitate tube membrane curvature. PMID:24392077

Molecular Mechanics of the Moisture Effect on Epoxy/Carbon Nanotube Nanocomposites.

PubMed

Tam, Lik-Ho; Wu, Chao

2017-10-13

The strong structural integrity of polymer nanocomposite is influenced in the moist environment; but the fundamental mechanism is unclear, including the basis for the interactions between the absorbed water molecules and the structure, which prevents us from predicting the durability of its applications across multiple scales. In this research, a molecular dynamics model of the epoxy/single-walled carbon nanotube (SWCNT) nanocomposite is constructed to explore the mechanism of the moisture effect, and an analysis of the molecular interactions is provided by focusing on the hydrogen bond (H-bond) network inside the nanocomposite structure. The simulations show that at low moisture concentration, the water molecules affect the molecular interactions by favorably forming the water-nanocomposite H-bonds and the small cluster, while at high concentration the water molecules predominantly form the water-water H-bonds and the large cluster. The water molecules in the epoxy matrix and the epoxy-SWCNT interface disrupt the molecular interactions and deteriorate the mechanical properties. Through identifying the link between the water molecules and the nanocomposite structure and properties, it is shown that the free volume in the nanocomposite is crucial for its structural integrity, which facilitates the moisture accumulation and the distinct material deteriorations. This study provides insights into the moisture-affected structure and properties of the nanocomposite from the nanoscale perspective, which contributes to the understanding of the nanocomposite long-term performance under the moisture effect.

Molecular Mechanics of the Moisture Effect on Epoxy/Carbon Nanotube Nanocomposites

PubMed Central

2017-01-01

The strong structural integrity of polymer nanocomposite is influenced in the moist environment; but the fundamental mechanism is unclear, including the basis for the interactions between the absorbed water molecules and the structure, which prevents us from predicting the durability of its applications across multiple scales. In this research, a molecular dynamics model of the epoxy/single-walled carbon nanotube (SWCNT) nanocomposite is constructed to explore the mechanism of the moisture effect, and an analysis of the molecular interactions is provided by focusing on the hydrogen bond (H-bond) network inside the nanocomposite structure. The simulations show that at low moisture concentration, the water molecules affect the molecular interactions by favorably forming the water-nanocomposite H-bonds and the small cluster, while at high concentration the water molecules predominantly form the water-water H-bonds and the large cluster. The water molecules in the epoxy matrix and the epoxy-SWCNT interface disrupt the molecular interactions and deteriorate the mechanical properties. Through identifying the link between the water molecules and the nanocomposite structure and properties, it is shown that the free volume in the nanocomposite is crucial for its structural integrity, which facilitates the moisture accumulation and the distinct material deteriorations. This study provides insights into the moisture-affected structure and properties of the nanocomposite from the nanoscale perspective, which contributes to the understanding of the nanocomposite long-term performance under the moisture effect. PMID:29027979

Carbon Nanotube Membranes for Water Purification

NASA Astrophysics Data System (ADS)

Bakajin, Olgica

2009-03-01

Carbon nanotubes are an excellent platform for the fundamental studies of transport through channels commensurate with molecular size. Water transport through carbon nanotubes is also believed to be similar to transport in biological channels such as aquaporins. I will discuss the transport of gas, water and ions through microfabricated membranes with sub-2 nanometer aligned carbon nanotubes as ideal atomically-smooth pores. The measured gas flow through carbon nanotubes exceeded predictions of the Knudsen diffusion model by more than an order of magnitude. The measured water flow exceeded values calculated from continuum hydrodynamics models by more than three orders of magnitude and is comparable to flow rates extrapolated from molecular dynamics simulations and measured for aquaporins. More recent reverse osmosis experiments reveal ion rejection by our membranes. Based on our experimental findings, the current understanding of the fundamentals of water and gas transport and of ion rejection will be discussed. The potential application space that exploits these unique nanofluidic phenomena will be explored. The extremely high permeabilities of these membranes, combined with their small pore size will enable energy efficient filtration and eventually decrease the cost of water purification.[4pt] In collaboration with Francesco Fornasiero, Biosciences and Biotechnology Division, PLS, LLNL, Livermore, CA 94550; Sangil Kim, NSF Center for Biophotonics Science & Technology, University of California at Davis, Sacramento CA 95817; Jung Bin In, Mechanical Engineering Department, UC Berkeley, Berkeley CA 94720; Hyung Gyu Park, Jason K Holt, and Michael Stadermann, Biosciences and Biotechnology Division, PLS, LLNL; Costas P. Grigoropoulos, Mechanical Engineering Department, UC Berkeley; Aleksandr Noy, Biosciences and Biotechnology Division, PLS, LLNL and School of Natural Sciences, University of California at Merced.

Ion Separation using a Y-Junction Carbon Nanotube

NASA Astrophysics Data System (ADS)

Park, Jae Hyun; Sinnott, Susan; Aluru, Narayana

2005-11-01

Using molecular dynamics simulations, we show that a Y-junction carbon nanotube can be used to separate potassium and chloride ions from a KCl solution. The system consists of a KCl solution chamber connected to an (8,8) carbon nanotube, which acts as the stem. Two carbon nanotube branches of sizes (5,5) and (6,6) are connected to the (8,8) nanotube forming the Y-junction. Uncharged (5,5) and (6,6) carbon nanotubes show close to zero occupancy for transport of potassium and chloride ions. By functionalizing a (5,5) carbon nanotube with a negative charge, we show that we can selectively transport potassium ions. Similarly, by functionalizing a (6,6) carbon nanotube with a positive charge, we can selectively transport chloride ions. By performing molecular dynamics simulations on the entire system comprising the two branches, stem and the KCl solution chamber, we show that perfect ion separation is observed when (5,5) and (6,6) nanotubes are charged with σw,(5,5)=-0.181 C/m^2 and σw,(6,6)=+0.143 C/m^2, respectively, whereas for the system with σw,(5,5)=-0.168 C/m^2 and σw,(6,6)=+0.131 C/m^2 the separation is not perfect because of the formation of ion pairs. We discuss the formation and control of ion pairing, which is a common phenomenon in confined nanochannels.

Single Wall Carbon Nanotube-Based Structural Health Sensing Materials

NASA Technical Reports Server (NTRS)

Watkins, A. Neal; Ingram, JoAnne L.; Jordan, Jeffrey D.; Wincheski, Russell A.; Smits, Jan M.; Williams, Phillip A.

2004-01-01

Single wall carbon nanotube (SWCNT)-based materials represent the future aerospace vehicle construction material of choice based primarily on predicted strength-to-weight advantages and inherent multifunctionality. The multifunctionality of SWCNTs arises from the ability of the nanotubes to be either metallic or semi-conducting based on their chirality. Furthermore, simply changing the environment around a SWCNT can change its conducting behavior. This phenomenon is being exploited to create sensors capable of measuring several parameters related to vehicle structural health (i.e. strain, pressure, temperature, etc.) The structural health monitor is constructed using conventional electron-beam lithographic and photolithographic techniques to place specific electrode patterns on a surface. SWCNTs are then deposited between the electrodes using a dielectrophoretic alignment technique. Prototypes have been constructed on both silicon and polyimide substrates, demonstrating that surface-mountable and multifunctional devices based on SWCNTs can be realized.

Vibrational Modes of Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Eklund, Peter; Bandow, Shunji

1996-03-01

We report results of vibrational spectroscopic studies of single and multiwall carbon nanotubes generated by carbon arc discharges. The carbonaceous material obtained is processed using surfactants and centrifugation to increase the concentration of nanotubes in the sample. Transmission and high resolution scanning electron microscopy (TEM and HRSEM) were used to observe the progress in the sample purification. Raman and IR spectra were collected at various stages as well. In this way, we have been able to separate the contributions to the Raman and IR spectra from carbon materials other than the nanotubes (i.e., carbon nanospheres, amorphous carbon ). The results of the Raman measurements on single wall and multiwall nanotubes are compared to previous experimental work, and the IR modes of single wall nanotubes are presented for the first time. The experimental results will be compared to theory. This work done in collaboration with Dr. Shunji Bandow, Institute for Molecular Science, Myodaiji, Okazaki, 444, Japan

Single-Walled Carbon Nanotube-Based Near-Infrared Optical Glucose Sensors toward In Vivo Continuous Glucose Monitoring

PubMed Central

Yum, Kyungsuk; McNicholas, Thomas P.; Mu, Bin; Strano, Michael S.

2013-01-01

This article reviews research efforts on developing single-walled carbon nanotube (SWNT)-based near-infrared (NIR) optical glucose sensors toward long-term in vivo continuous glucose monitoring (CGM). We first discuss the unique optical properties of SWNTs and compare SWNTs with traditional organic and nanoparticle fluorophores regarding in vivo glucose-sensing applications. We then present our development of SWNT-based glucose sensors that use glucose-binding proteins and boronic acids as a high-affinity molecular receptor for glucose and transduce binding events on the receptors to modulate SWNT fluorescence. Finally, we discuss opportunities and challenges in translating the emerging technology of SWNT-based NIR optical glucose sensors into in vivo CGM for practical clinical use. PMID:23439162

Action-derived molecular dynamics simulations for the migration and coalescence of vacancies in graphene and carbon nanotubes.

PubMed

Lee, Alex Taekyung; Ryu, Byungki; Lee, In-Ho; Chang, K J

2014-03-19

We report the results of action-derived molecular dynamics simulations for the migration and coalescence processes of monovacancies in graphene and carbon nanotubes with different chiralities. In carbon nanotubes, the migration pathways and barriers of a monovacancy depend on the tube chirality, while there is no preferential pathway in graphene due to the lattice symmetry and the absence of the curvature effect. The probable pathway changes from the axial to circumferential direction as the chirality varies from armchair to zigzag. The chirality dependence is attributed to the preferential orientation of the reconstructed bond formed around each vacancy site. It is energetically more favourable for two monovacancies to coalesce into a divacancy via alternative movements rather than simultaneous movements. The energy barriers for coalescence are generally determined by the migration barrier for the monovacancy, although there are some variations due to interactions between two diffusing vacancies. In graphene and armchair nanotubes, two monovacancies prefer to migrate along different zigzag atomic chains rather than a single atomic chain connecting these vacancies. On the other hand, in zigzag tubes, the energy barrier for coalescence increases significantly unless monovacancies lie on the same circumference.

Structure and Dynamics of Water Confined in Imogolite Nanotubes.

PubMed

Scalfi, Laura; Fraux, Guillaume; Boutin, Anne; Coudert, François-Xavier

2018-06-12

We have studied the properties of water adsorbed inside nanotubes of hydrophilic imogolite, an aluminum silicate clay mineral, by means of molecular simulations. We used a classical force field to describe the water and the flexible imogolite nanotube and validated it against the data obtained from first-principles molecular dynamics. With it, we observe a strong structuration of the water confined in the nanotube, with specific adsorption sites and a distribution of hydrogen bond patterns. The combination of number of adsorption sites, their geometry, and the preferential tetrahedral hydrogen bonding pattern of water leads to frustration and disorder. We further characterize the dynamics of the water, as well as the hydrogen bonds formed between water molecules and the nanotube, which is found to be more than 1 order of magnitude longer than water-water hydrogen bonds.

Template-mediated synthesis and bio-functionalization of flexible lignin-based nanotubes and nanowires

NASA Astrophysics Data System (ADS)

Caicedo, Hector M.; Dempere, Luisa A.; Vermerris, Wilfred

2012-03-01

Limitations of cylindrical carbon nanotubes based on the buckminsterfullerene structure as delivery vehicles for therapeutic agents include their chemical inertness, sharp edges and toxicological concerns. As an alternative, we have developed lignin-based nanotubes synthesized in a sacrificial template of commercially available alumina membranes. Lignin is a complex phenolic plant cell wall polymer that is generated as a waste product from paper mills and biorefineries that process lignocellulosic biomass into fuels and chemicals. We covalently linked isolated lignin to the inner walls of activated alumina membranes and then added layers of dehydrogenation polymer onto this base layer via a peroxidase-catalyzed reaction. By using phenolic monomers displaying different reactivities, we were able to change the thickness of the polymer layer deposited within the pores, resulting in the synthesis of nanotubes with a wall thickness of approximately 15 nm or nanowires with a nominal diameter of 200 nm. These novel nanotubes are flexible and can be bio-functionalized easily and specifically, as shown by in vitro assays with biotin and Concanavalin A. Together with their intrinsic optical properties, which can also be varied as a function of their chemical composition, these lignin-based nanotubes are expected to enable a variety of new applications including as delivery systems that can be easily localized and imaged after uptake by living cells.

Constitutive Modeling of Nanotube-Reinforced Polymer Composites

NASA Technical Reports Server (NTRS)

Odegard, G. M.; Gates, T. S.; Wise, K. E.; Park, C.; Siochi, E. J.; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

In this study, a technique is presented for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT). Because the polymer molecules are on the same size scale as the nanotubes, the interaction at the polymer/nanotube interface is highly dependent on the local molecular structure and bonding. At these small length scales, the lattice structures of the nanotube and polymer chains cannot be considered continuous, and the bulk mechanical properties can no longer be determined through traditional micromechanical approaches that are formulated by using continuum mechanics. It is proposed herein that the nanotube, the local polymer near the nanotube, and the nanotube/polymer interface can be modeled as an effective continuum fiber using an equivalent-continuum modeling method. The effective fiber serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composites with various nanotube lengths, concentrations, and orientations. As an example, the proposed approach is used for the constitutive modeling of two SWNT/polyimide composite systems.

Analysis of malachite green in aquatic products by carbon nanotube-based molecularly imprinted - matrix solid phase dispersion.

PubMed

Wang, Yu; Chen, Ligang

2015-10-01

A simple method based on matrix solid phase dispersion (MSPD) using molecularly imprinted polymers (MIPs) as sorbents for selective extraction of malachite green (MG) from aquatic products was developed. The MIPs were prepared by using carbon nanotube as support, MG as template, methacrylic acid as functional monomer, ethyleneglycol dimethacrylate as crosslinker and methylene chloride as solvent. The MIPs were characterized by Fourier transform infrared spectrometry and transmission electron microscopy. The isothermal adsorption, kinetics absorption and selective adsorption experiments were carried out. We optimized the extraction conditions as follows: the ratio of MIPs to sample was 2:3, the dispersion time was 15min, washing solvent was 4mL 50% aqueous methanol and elution solvent was 3mL methanol-acetic acid (98: 2, v/v). Once the MSPD process was completed, the MG extracted from aquatic products was determined by high performance liquid chromatography. The detection limit of MG was 0.7μgkg(-1). The relative standard deviations of intra-day and inter-day were obtained in the range of 0.9%-4.7% and 3.4%-9.8%, respectively. In order to evaluate the applicability and reliability of the proposed method, it was applied to determine MG in different aquatic products samples including fish, shrimp, squid and crabs. The satisfied recoveries were in the range of 89.2%-104.6%. The results showed that this method is faster, simpler and makes extraction and purification in the same system. Copyright © 2015 Elsevier B.V. All rights reserved.

Chemical detection with nano/bio hybrid devices based on carbon nanotubes and graphene

NASA Astrophysics Data System (ADS)

Lerner, Mitchell Bryant

for diabetes monitoring. Further, we explored the potential of graphene as a readout element in similar transistor-based biosensors. We functionalized clean graphene devices with Histidine-tagged fluorescent proteins (FPs), producing a protein-graphene photodetector with wavelength selectivity based on the absorption spectrum of the FP. The work represents significant progress towards a general method for the tailored and specific detection of trace biological compounds using electronic readout for biomedical applications. We also investigated the fundamental operational mechanisms behind such nanotube-based sensors with a set of pyrene compounds that alter the local electrostatic environment in a predictable manner. While this experiment makes possible tuning of nanotube transistor properties, more generally these results could inform the development of quantitative models for the response of nanotube- and graphene-based biochemical sensors. Generic protein attachment chemistry combined with biochemists' ability to express proteins with high affinity for a particular target makes this research a platform technology capable of detecting any target with excellent sensitivity. Conceptually, this opens up a very large domain of intra- and intercellular communication to electronic eaves-dropping and could serve as a powerful tool for molecular and cell biology research.

Working cycles of devices based on bistable carbon nanotubes

NASA Astrophysics Data System (ADS)

Shklyaev, Oleg; Mockensturm, Eric; Crespi, Vincent; Carbon Nanotubes Collaboration

2013-03-01

Shape-changing nanotubes are an example of variable-shape sp2 carbon-based systems where the competition between strain and surface energies can be moderated by an externally controllable stimuli such as applied voltage, temperature, or pressure of gas encapsulated inside the tube. Using any of these stimuli one can transition a bistable carbon nanotube between the collapsed and inflated states and thus perform mechanical work. During the working cycle of such a device, energy from an electric or heat source is transferred to mechanical energy. Combinations of these stimuli allow the system to convert energy between different sources using the bistable shape-changing tube as a mediator. For example, coupling a bistable carbon nanotube to the heat and charge reservoirs can enable energy transfer between heat and electric forms. The developed theory can be extended to other nano-systems which change configurations in response to external stimuli.

Application of bi-Helmholtz nonlocal elasticity and molecular simulations to the dynamical response of carbon nanotubes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Koutsoumaris, C. Chr.; Tsamasphyros, G. J.; Vogiatzis, G. G.

2015-12-31

The nonlocal theory of elasticity is employed for the study of the free vibrations of carbon nanotubes (CNT). For the first time, a bi-Helmholtz operator has been used instead of the standard Helmholtz operator in a nonlocal beam model. Alongside the continuum formulation and its numerical solution, atomistic Molecular Dynamics (MD) simulations have been conducted in order to directly evaluate the eigenfrequencies of vibrating CNTs with a minimum of adjustable parameters. Our results show that the bi-Helmholtz operator is the most appropriate one to fit MD simulation results. However, the estimation of vibration eigenfrequencies from molecular simulations still remains anmore » open (albeit well-posed) problem.« less

Coupled study by TEM/EELS and STM/STS of electronic properties of C- and CN-nanotubes

NASA Astrophysics Data System (ADS)

Lin, Hong; Lagoute, Jérôme; Repain, Vincent; Chacon, Cyril; Girard, Yann; Lauret, Jean-Sébastien; Arenal, Raul; Ducastelle, François; Rousset, Sylvie; Loiseau, Annick

2011-12-01

Carbon nanotubes are the focus of considerable research efforts due to their fascinating physical properties. They provide an excellent model system for the study of one-dimensional materials and molecular electronics. The chirality of nanotubes can lead to very different electronic behaviour, either metallic or semiconducting. Their electronic spectrum consists of a series of Van Hove singularities defining a bandgap for semiconducting tubes and molecular orbitals at the corresponding energies. A promising way to tune the nanotubes electronic properties for future applications is to use doping by heteroatoms. Here we report on the experimental investigation of the role of many-body interactions in nanotube bandgaps, the visualization in direct space of the molecular orbitals of nanotubes and the properties of nitrogen doped nanotubes using scanning tunneling microscopy and transmission electron microscopy as well as electron energy loss spectroscopy.

Lipid-based nanotubes as functional architectures with embedded fluorescence and recognition capabilities.

PubMed

John, George; Mason, Megan; Ajayan, Pulickel M; Dordick, Jonathan S

2004-11-24

A limited combinatorial strategy was used to synthesize a small library of soft lipid-based materials ranging from structurally unordered fibers to highly uniform nanotubes. The latter nanotubes are comprised of a bilayer structure with interdigitated alkyl chains associated through hydrophobic interactions. These tubes contain accessible 2,6-diaminopyridine linkers that can interact with thymidine and related nucleosides through multipoint hydrogen bonding, thereby quenching the intrinsic fluorescence of the aromatic linker. These results are the first example of a systematic strategy to design functional lipid nanotubes with precise structural and functional features.

Carbon nanotube transistor based high-frequency electronics

NASA Astrophysics Data System (ADS)

Schroter, Michael

At the nanoscale carbon nanotubes (CNTs) have higher carrier mobility and carrier velocity than most incumbent semiconductors. Thus CNT based field-effect transistors (FETs) are being considered as strong candidates for replacing existing MOSFETs in digital applications. In addition, the predicted high intrinsic transit frequency and the more recent finding of ways to achieve highly linear transfer characteristics have inspired investigations on analog high-frequency (HF) applications. High linearity is extremely valuable for an energy efficient usage of the frequency spectrum, particularly in mobile communications. Compared to digital applications, the much more relaxed constraints for CNT placement and lithography combined with already achieved operating frequencies of at least 10 GHz for fabricated devices make an early entry in the low GHz HF market more feasible than in large-scale digital circuits. Such a market entry would be extremely beneficial for funding the development of production CNTFET based process technology. This talk will provide an overview on the present status and feasibility of HF CNTFET technology will be given from an engineering point of view, including device modeling, experimental results, and existing roadblocks. Carbon nanotube transistor based high-frequency electronics.

Flexible symmetric supercapacitors based on vertical TiO2 and carbon nanotubes

NASA Astrophysics Data System (ADS)

Chien, C. J.; Chang, Pai-Chun; Lu, Jia G.

2010-03-01

Highly conducting and porous carbon nanotubes are widely used as electrodes in double-layer-effect supercapacitors. In this presentation, vertical TiO2 nanotube array is fabricated by anodization process and used as supercapacitor electrode utilizing its compact density, high surface area and porous structure. By spin coating carbon nanotube networks on vertical TiO2 nanotube array as electrodes with 1M H2SO4 electrolyte in between, the specific capacitance can be enhanced by 30% compared to using pure carbon nanotube network alone because of the combination of double layer effect and redox reaction from metal oxide materials. Based on cyclic voltammetry and galvanostatic charge-discharge measurements, this type of hybrid electrode has proven to be suitable for high performance supercapacitor application and maintain desirable cycling stability. The electrochemical impedance spectroscopy technique shows that the electrode has good electrical conductivity. Furthermore, we will discuss the prospect of extending this energy storage approach in flexible electronics.

Peptide aptamer-assisted immobilization of green fluorescent protein for creating biomolecule-complexed carbon nanotube device

NASA Astrophysics Data System (ADS)

Nii, Daisuke; Nozawa, Yosuke; Miyachi, Mariko; Yamanoi, Yoshinori; Nishihara, Hiroshi; Tomo, Tatsuya; Shimada, Yuichiro

2017-10-01

Carbon nanotubes are a novel material for next-generation applications. In this study, we generated carbon nanotube and green fluorescent protein (GFP) conjugates using affinity binding peptides. The carbon nanotube-binding motif was introduced into the N-terminus of the GFP through molecular biology methods. Multiple GFPs were successfully aligned on a single-walled carbon nanotube via the molecular recognition function of the peptide aptamer, which was confirmed through transmission electron microscopy and optical analysis. Fluorescence spectral analysis results also suggested that the carbon nanotube-GFP complex was autonomously formed with orientation and without causing protein denaturation during immobilization. This simple process has a widespread potential for fabricating carbon nanotube-biomolecule hybrid devices.

Single walled carbon nanotube-based stochastic resonance device with molecular self-noise source

NASA Astrophysics Data System (ADS)

Fujii, Hayato; Setiadi, Agung; Kuwahara, Yuji; Akai-Kasaya, Megumi

2017-09-01

Stochastic resonance (SR) is an intrinsic noise usage system for small-signal sensing found in various living creatures. The noise-enhanced signal transmission and detection system, which is probabilistic but consumes low power, has not been used in modern electronics. We demonstrated SR in a summing network based on a single-walled carbon nanotube (SWNT) device that detects small subthreshold signals with very low current flow. The nonlinear current-voltage characteristics of this SWNT device, which incorporated Cr electrodes, were used as the threshold level of signal detection. The adsorption of redox-active polyoxometalate molecules on SWNTs generated additional noise, which was utilized as a self-noise source. To form a summing network SR device, a large number of SWNTs were aligned parallel to each other between the electrodes, which increased the signal detection ability. The functional capabilities of the present small-size summing network SR device, which rely on dense nanomaterials and exploit intrinsic spontaneous noise at room temperature, offer a glimpse of future bio-inspired electronic devices.

Novel nanofluidic chemical cells based on self-assembled solid-state SiO2 nanotubes.

PubMed

Zhu, Hao; Li, Haitao; Robertson, Joseph W F; Balijepalli, Arvind; Krylyuk, Sergiy; Davydov, Albert V; Kasianowicz, John J; Suehle, John S; Li, Qiliang

2017-10-27

Novel nanofluidic chemical cells based on self-assembled solid-state SiO 2 nanotubes on silicon-on-insulator (SOI) substrate have been successfully fabricated and characterized. The vertical SiO 2 nanotubes with a smooth cavity are built from Si nanowires which were epitaxially grown on the SOI substrate. The nanotubes have rigid, dry-oxidized SiO 2 walls with precisely controlled nanotube inner diameter, which is very attractive for chemical-/bio-sensing applications. No dispersion/aligning procedures were involved in the nanotube fabrication and integration by using this technology, enabling a clean and smooth chemical cell. Such a robust and well-controlled nanotube is an excellent case of developing functional nanomaterials by leveraging the strength of top-down lithography and the unique advantage of bottom-up growth. These solid, smooth, clean SiO 2 nanotubes and nanofluidic devices are very encouraging and attractive in future bio-medical applications, such as single molecule sensing and DNA sequencing.

Novel nanofluidic chemical cells based on self-assembled solid-state SiO2 nanotubes

NASA Astrophysics Data System (ADS)

Zhu, Hao; Li, Haitao; Robertson, Joseph W. F.; Balijepalli, Arvind; Krylyuk, Sergiy; Davydov, Albert V.; Kasianowicz, John J.; Suehle, John S.; Li, Qiliang

2017-10-01

Novel nanofluidic chemical cells based on self-assembled solid-state SiO2 nanotubes on silicon-on-insulator (SOI) substrate have been successfully fabricated and characterized. The vertical SiO2 nanotubes with a smooth cavity are built from Si nanowires which were epitaxially grown on the SOI substrate. The nanotubes have rigid, dry-oxidized SiO2 walls with precisely controlled nanotube inner diameter, which is very attractive for chemical-/bio-sensing applications. No dispersion/aligning procedures were involved in the nanotube fabrication and integration by using this technology, enabling a clean and smooth chemical cell. Such a robust and well-controlled nanotube is an excellent case of developing functional nanomaterials by leveraging the strength of top-down lithography and the unique advantage of bottom-up growth. These solid, smooth, clean SiO2 nanotubes and nanofluidic devices are very encouraging and attractive in future bio-medical applications, such as single molecule sensing and DNA sequencing.

Structure and dynamics of water inside hydrophobic and hydrophilic nanotubes

NASA Astrophysics Data System (ADS)

Köhler, Mateus Henrique; Bordin, José Rafael; da Silva, Leandro B.; Barbosa, Marcia C.

2018-01-01

We have used Molecular Dynamics simulations to investigate the structure and dynamics of TIP4P/2005 water confined inside nanotubes. The nanotubes have distinct sizes and were built with hydrophilic or hydrophobic sites, and we compare the water behavior inside each nanotube. Our results shows that the structure and dynamics are strongly influenced by polarity inside narrow nanotubes, where water layers were observed, and the influence is negligible for wider nanotubes, where the water has a bulk-like density profile. As well, we show that water at low density can have a smaller diffusion inside nanotubes than water at higher densities. This result is a consequence of water diffusion anomaly.

Molecular dynamics study of mechanical properties of carbon nanotube reinforced aluminum composites

NASA Astrophysics Data System (ADS)

Srivastava, Ashish Kumar; Mokhalingam, A.; Singh, Akhileshwar; Kumar, Dinesh

2016-05-01

Atomistic simulations were conducted to estimate the effect of the carbon nanotube (CNT) reinforcement on the mechanical behavior of CNT-reinforced aluminum (Al) nanocomposite. The periodic system of CNT-Al nanocomposite was built and simulated using molecular dynamics (MD) software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). The mechanical properties of the nanocomposite were investigated by the application of uniaxial load on one end of the representative volume element (RVE) and fixing the other end. The interactions between the atoms of Al were modeled using embedded atom method (EAM) potentials, whereas Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential was used for the interactions among carbon atoms and these pair potentials are coupled with the Lennard-Jones (LJ) potential. The results show that the incorporation of CNT into the Al matrix can increase the Young's modulus of the nanocomposite substantially. In the present case, i.e. for approximately 9 with % reinforcement of CNT can increase the axial Young's modulus of the Al matrix up to 77 % as compared to pure Al.

Carbon Nanotube Based Light Sensor

NASA Technical Reports Server (NTRS)

Wincheski, russell A. (Inventor); Smits, Jan M. (Inventor); Jordan, Jeffrey D. (Inventor); Watkins, Anthony Neal (Inventor); Ingram, JoAnne L. (Inventor)

2006-01-01

A light sensor substrate comprises a base made from a semi-conductive material and topped with a layer of an electrically non-conductive material. A first electrode and a plurality of carbon nanotube (CNT)-based conductors are positioned on the layer of electrically non-conductive material with the CNT-based conductors being distributed in a spaced apart fashion about a periphery of the first electrode. Each CNT-based conductor is coupled on one end thereof to the first electrode and extends away from the first electrode to terminate at a second free end. A second or gate electrode is positioned on the non-conductive material layer and is spaced apart from the second free end of each CNT-based conductor. Coupled to the first and second electrode is a device for detecting electron transfer along the CNT-based conductors resulting from light impinging on the CNT-based conductors.

EDITORIAL: Focus on Carbon Nanotubes

NASA Astrophysics Data System (ADS)

2003-09-01

The study of carbon nanotubes, since their discovery by Iijima in 1991, has become a full research field with significant contributions from all areas of research in solid-state and molecular physics and also from chemistry. This Focus Issue in New Journal of Physics reflects this active research, and presents articles detailing significant advances in the production of carbon nanotubes, the study of their mechanical and vibrational properties, electronic properties and optical transitions, and electrical and transport properties. Fundamental research, both theoretical and experimental, represents part of this progress. The potential applications of nanotubes will rely on the progress made in understanding their fundamental physics and chemistry, as presented here. We believe this Focus Issue will be an excellent guide for both beginners and experts in the research field of carbon nanotubes. It has been a great pleasure to edit the many excellent contributions from Europe, Japan, and the US, as well from a number of other countries, and to witness the remarkable effort put into the manuscripts by the contributors. We thank all the authors and referees involved in the process. In particular, we would like to express our gratitude to Alexander Bradshaw, who invited us put together this Focus Issue, and to Tim Smith and the New Journal of Physics staff for their extremely efficient handling of the manuscripts. Focus on Carbon Nanotubes Contents Transport theory of carbon nanotube Y junctions R Egger, B Trauzettel, S Chen and F Siano The tubular conical helix of graphitic boron nitride F F Xu, Y Bando and D Golberg Formation pathways for single-wall carbon nanotube multiterminal junctions Inna Ponomareva, Leonid A Chernozatonskii, Antonis N Andriotis and Madhu Menon Synthesis and manipulation of carbon nanotubes J W Seo, E Couteau, P Umek, K Hernadi, P Marcoux, B Lukic, Cs Mikó, M Milas, R Gaál and L Forró Transitional behaviour in the transformation from active end

Light-triggered thermoelectric conversion based on a carbon nanotube-polymer hybrid gel.

PubMed

Miyako, Eijiro; Nagata, Hideya; Funahashi, Ryoji; Hirano, Ken; Hirotsu, Takahiro

2009-01-01

Lights? Nanotubes? Action! A hydrogel comprising lysozymes, poly(ethylene glycol), phospholipids, and functionalized single-walled carbon nanotubes is employed for light-driven thermoelectric conversion. A photoinduced thermoelectric conversion module based on the hydrogel functions as a novel electric power generator (see image). This concept may find application in various industries, such as robotics and aerospace engineering.

The deflection of carbon composite carbon nanotube / graphene using molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Kolesnikova, A. S.; Kirillova, I. V.; Kossovich, L. U.

2018-02-01

For the first time, the dependence of the bending force on the transverse displacement of atoms in the center of the composite material consisting of graphene and parallel oriented zigzag nanotubes was studied. Mathematical modeling of the action of the needle of the atomic force microscope was carried out using the single-layer armchair carbon nanotube. Armchair nanotubes are convenient for using them as a needle of an atomic force microscope, because their edges are not sharpened (unlike zigzag tubes). Consequently, armchair nanotubes will cause minimal damage upon contact with the investigation object. The geometric parameters of the composite was revealed under the action of the bending force of 6μN.

DNA nanosensor based on biocompatible graphene quantum dots and carbon nanotubes.

PubMed

Qian, Zhao Sheng; Shan, Xiao Yue; Chai, Lu Jing; Ma, Juan Juan; Chen, Jian Rong; Feng, Hui

2014-10-15

An ultrasensitive nanosensor based on fluorescence resonance energy transfer (FRET) between biocompatible graphene quantum dots and carbon nanotubes for DNA detection was reported. We take advantage of good biocompatibility and strong fluorescence of graphene quantum dots, base pairing specificity of DNA and unique fluorescence resonance energy transfer between graphene quantum dots and carbon nanotubes to achieve the analysis of low concentrations of DNA. Graphene quantum dots with high quantum yield up to 0.20 were prepared and served as the fluorophore of DNA probe. FRET process between graphene quantum dots-labeled probe and oxidized carbon nanotubes is easily achieved due to their efficient self-assembly through specific π-π interaction. This nanosensor can distinguish complementary and mismatched nucleic acid sequences with high sensitivity and good reproducibility. The detection method based on this nanosensor possesses a broad linear span of up to 133.0 nM and ultralow detection limit of 0.4 nM. The constructed nanosensor is expected to be highly biocompatible because of all its components with excellent biocompatibility. Copyright © 2014 Elsevier B.V. All rights reserved.

Impact of carbon nanotubes based nanofluid on oil recovery efficiency using core flooding

NASA Astrophysics Data System (ADS)

Soleimani, Hassan; Baig, Mirza Khurram; Yahya, Noorhana; Khodapanah, Leila; Sabet, Maziyar; Demiral, Birol M. R.; Burda, Marek

2018-06-01

This study aims to investigate the influence of carbon nanotubes based nanofluid on interfacial tension and oil recovery efficiency. Practically multi-walled carbon nanotubes were successfully synthesized using chemical vapour deposition technique and characterized using X-ray diffraction and Field Emission Scanning Electron microscope in order to understand its structure, shape, and morphology. Nanofluids are one of the interesting new agents for enhanced oil recovery (EOR) that can change the reservoir rock-fluid properties in terms of interfacial tension and wettability. In this work, different concentration of carbon nanotubes based fluids were prepared and the effect of each concentration on surface tension was determined using pendant drop method. After specifying the optimum concentration of carbon nanotubes based nanofluid, core flooding experiment was conducted by two pore volume of brine and two pore volume of nanofluid and then oil recovery factor was calculated. The results show that carbon nanotubes can bring in additional recovery factor of 18.57% in the glass bead sample. It has been observed that nanofluid with high surface tension value gives higher recovery. It was found that the optimum value of concentration is 0.3 wt% at which maximum surface tension of 33.46 mN/m and oil recovery factor of 18.57% was observed. This improvement in recovery factor can be recognized due to interfacial tension reduction and wettability alteration.

Carbon Nanotube-based Sensor and Method for Continually Sensing Changes in a Structure

NASA Technical Reports Server (NTRS)

Jordan, Jeffry D. (Inventor); Watkins, Anthony Neal (Inventor); Oglesby, Donald M. (Inventor); Ingram, JoAnne L. (Inventor)

2007-01-01

A sensor has a plurality of carbon nanotube (CNT)-based conductors operatively positioned on a substrate. The conductors are arranged side-by-side, such as in a substantially parallel relationship to one another. At least one pair of spaced-apart electrodes is coupled to opposing ends of the conductors. A portion of each of the conductors spanning between each pair of electrodes comprises a plurality of carbon nanotubes arranged end-to-end and substantially aligned along an axis. Because a direct correlation exists between resistance of a carbon nanotube and carbon nanotube strain, changes experienced by the portion of the structure to which the sensor is coupled induce a change in electrical properties of the conductors.

Coarse-grained molecular dynamics simulation of water diffusion in the presence of carbon nanotubes.

PubMed

Lado Touriño, Isabel; Naranjo, Arisbel Cerpa; Negri, Viviana; Cerdán, Sebastián; Ballesteros, Paloma

2015-11-01

Computational modeling of the translational diffusion of water molecules in anisotropic environments entails vital relevance to understand correctly the information contained in the magnetic resonance images weighted in diffusion (DWI) and of the diffusion tensor images (DTI). In the present work we investigated the validity, strengths and weaknesses of a coarse-grained (CG) model based on the MARTINI force field to simulate water diffusion in a medium containing carbon nanotubes (CNTs) as models of anisotropic water diffusion behavior. We show that water diffusion outside the nanotubes follows Ficḱs law, while water diffusion inside the nanotubes is not described by a Ficḱs behavior. We report on the influence on water diffusion of various parameters such as length and concentration of CNTs, comparing the CG results with those obtained from the more accurate classic force field calculation, like the all-atom approach. Calculated water diffusion coefficients decreased in the presence of nanotubes in a concentration dependent manner. We also observed smaller water diffusion coefficients for longer CNTs. Using the CG methodology we were able to demonstrate anisotropic diffusion of water inside the nanotube scaffold, but we could not prove anisotropy in the surrounding medium, suggesting that grouping several water molecules in a single diffusing unit may affect the diffusional anisotropy calculated. The methodologies investigated in this work represent a first step towards the study of more complex models, including anisotropic cohorts of CNTs or even neuronal axons, with reasonable savings in computation time. Copyright © 2015 Elsevier Inc. All rights reserved.

Hypervelocity Impact Experiments on Epoxy/Ultra-High Molecular Weight Polyethylene Composite Panels Reinforced with Nanotubes

NASA Technical Reports Server (NTRS)

Khatiwada, Suman; Laughman, Jay W.; Armada, Carlos A.; Christiansen, Eric L.; Barrera, Enrique V.

2012-01-01

Advanced composites with multi-functional capabilities are of great interest to the designers of aerospace structures. Polymer matrix composites (PMCs) reinforced with high strength fibers provide a lightweight and high strength alternative to metals and metal alloys conventionally used in aerospace architectures. Novel reinforcements such as nanofillers offer potential to improve the mechanical properties and add multi-functionality such as radiation resistance and sensing capabilities to the PMCs. This paper reports the hypervelocity impact (HVI) test results on ultra-high molecular weight polyethylene (UHMWPE) fiber composites reinforced with single-walled carbon nanotubes (SWCNT) and boron nitride nanotubes (BNNT). Woven UHMWPE fabrics, in addition to providing excellent impact properties and high strength, also offer radiation resistance due to inherent high hydrogen content. SWCNT have exceptional mechanical and electrical properties. BNNT (figure 1) have high neutron cross section and good mechanical properties that add multi-functionality to this system. In this project, epoxy based UHMWPE composites containing SWCNT and BNNT are assessed for their use as bumper shields and as intermediate plates in a Whipple Shield for HVI resistance. Three composite systems are prepared to compare against one another: (I) Epoxy/UHMWPE, (II) Epoxy/UHMWPE/SWCNT and (III) Epoxy/UHMWPE/SWCNT/BNNT. Each composite is a 10.0 by 10.0 by 0.11 cm3 panel, consisting of 4 layers of fabrics arranged in cross-ply orientation. Both SWCNT and BNNT are 0.5 weight % of the fabric preform. Hypervelocity impact tests are performed using a two-stage light gas gun at Rice University

Controlling the crystalline three-dimensional order in bulk materials by single-wall carbon nanotubes.

PubMed

López-Andarias, Javier; López, Juan Luis; Atienza, Carmen; Brunetti, Fulvio G; Romero-Nieto, Carlos; Guldi, Dirk M; Martín, Nazario

2014-04-29

The construction of ordered single-wall carbon nanotube soft-materials at the nanoscale is currently an important challenge in science. Here we use single-wall carbon nanotubes as a tool to gain control over the crystalline ordering of three-dimensional bulk materials composed of suitably functionalized molecular building blocks. We prepare p-type nanofibres from tripeptide and pentapeptide-containing small molecules, which are covalently connected to both carboxylic and electron-donating 9,10-di(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene termini. Adding small amounts of single-wall carbon nanotubes to the so-prepared p-nanofibres together with the externally controlled self assembly by charge screening by means of Ca(2+) results in new and stable single-wall carbon nanotube-based supramolecular gels featuring remarkably long-range internal order.

Multifunctional Poly(2,5-benzimidazole)/Carbon Nanotube Composite Films

DTIC Science & Technology

2010-01-01

Multifunctional Poly(2,5- benzimidazole )/Carbon Nanotube Composite Films JI-YE KANG,1 SOO-MI EO,1 IN-YUP JEON,1 YEONG SUK CHOI,2 LOON-SENG TAN,3 JONG...molecular-weight poly(2,5- benzimidazole ) (ABPBI). ABPBI/carbon nanotube (CNT) compo- sites were prepared via in situ polymerization of the AB-monomer in the...polymerization; multiwalled carbon nanotube (MWCNT); nano- composites; poly(2,5- benzimidazole ); (ABPBI); polycondensa- tion; poly(phosphoric acid); single-walled

Constitutive Modeling of Nanotube-Reinforced Polymer Composites

NASA Technical Reports Server (NTRS)

Odegard, G. M.; Gates, T. S.; Wise, K. E.

2002-01-01

In this study, a technique is presented for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT). Because the polymer molecules are on the same size scale as the nanotubes, the interaction at the polymer/nanotube interface is highly dependent on the local molecular structure and bonding. At these small length scales, the lattice structures of the nanotube and polymer chains cannot be considered continuous, and the bulk mechanical properties can no longer be determined through traditional micromechanical approaches that are formulated by using continuum mechanics. It is proposed herein that the nanotube, the local polymer near the nanotube, and the nanotube/polymer interface can be modeled as an effective continuum fiber using an equivalent-continuum modeling method. The effective fiber serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composites with various nanotube shapes, sizes, concentrations, and orientations. As an example, the proposed approach is used for the constitutive modeling of two SWNT/LaRC-SI (with a PmPV interface) composite systems, one with aligned SWNTs and the other with three-dimensionally randomly oriented SWNTs. The Young's modulus and shear modulus have been calculated for the two systems for various nanotube lengths and volume fractions.

Pull-out simulations of a capped carbon nanotube in carbon nanotube-reinforced nanocomposites

NASA Astrophysics Data System (ADS)

Li, Y.; Liu, S.; Hu, N.; Han, X.; Zhou, L.; Ning, H.; Wu, L.; Alamusi, Yamamoto, G.; Chang, C.; Hashida, T.; Atobe, S.; Fukunaga, H.

2013-04-01

Systematic atomic simulations based on molecular mechanics were conducted to investigate the pull-out behavior of a capped carbon nanotube (CNT) in CNT-reinforced nanocomposites. Two common cases were studied: the pull-out of a complete CNT from a polymer matrix in a CNT/polymer nanocomposite and the pull-out of the broken outer walls of a CNT from the intact inner walls (i.e., the sword-in-sheath mode) in a CNT/alumina nanocomposite. By analyzing the obtained relationship between the energy increment (i.e., the difference in the potential energy between two consecutive pull-out steps) and the pull-out displacement, a set of simple empirical formulas based on the nanotube diameter was developed to predict the corresponding pull-out force. The predictions from these formulas are quite consistent with the experimental results. Moreover, the much higher pull-out force for a capped CNT than that of the corresponding open-ended CNT implies a significant contribution from the CNT cap to the interfacial properties of the CNT-reinforced nanocomposites. This finding provides a valuable insight for designing nanocomposites with desirable mechanical properties.

Pull-out simulations of a capped carbon nanotube in carbon nanotube-reinforced nanocomposites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Y.; Liu, S.; Hu, N.

2013-04-14

Systematic atomic simulations based on molecular mechanics were conducted to investigate the pull-out behavior of a capped carbon nanotube (CNT) in CNT-reinforced nanocomposites. Two common cases were studied: the pull-out of a complete CNT from a polymer matrix in a CNT/polymer nanocomposite and the pull-out of the broken outer walls of a CNT from the intact inner walls (i.e., the sword-in-sheath mode) in a CNT/alumina nanocomposite. By analyzing the obtained relationship between the energy increment (i.e., the difference in the potential energy between two consecutive pull-out steps) and the pull-out displacement, a set of simple empirical formulas based on themore » nanotube diameter was developed to predict the corresponding pull-out force. The predictions from these formulas are quite consistent with the experimental results. Moreover, the much higher pull-out force for a capped CNT than that of the corresponding open-ended CNT implies a significant contribution from the CNT cap to the interfacial properties of the CNT-reinforced nanocomposites. This finding provides a valuable insight for designing nanocomposites with desirable mechanical properties.« less

Process for derivatizing carbon nanotubes with diazonium species

NASA Technical Reports Server (NTRS)

Tour, James M. (Inventor); Bahr, Jeffrey L. (Inventor); Yang, Jiping (Inventor)

2007-01-01

The invention incorporates new processes for the chemical modification of carbon nanotubes. Such processes involve the derivatization of multi- and single-wall carbon nanotubes, including small diameter (ca. 0.7 nm) single-wall carbon nanotubes, with diazonium species. The method allows the chemical attachment of a variety of organic compounds to the side and ends of carbon nanotubes. These chemically modified nanotubes have applications in polymer composite materials, molecular electronic applications and sensor devices. The methods of derivatization include electrochemical induced reactions thermally induced reactions (via in-situ generation of diazonium compounds or pre-formed diazonium compounds), and photochemically induced reactions. The derivatization causes significant changes in the spectroscopic properties of the nanotubes. The estimated degree of functionality is ca. 1 out of every 20 to 30 carbons in a nanotube bearing a functionality moiety. Such electrochemical reduction processes can be adapted to apply site-selective chemical functionalization of nanotubes. Moreover, when modified with suitable chemical groups, the derivatized nanotubes are chemically compatible with a polymer matrix, allowing transfer of the properties of the nanotubes (such as, mechanical strength or electrical conductivity) to the properties of the composite material as a whole. Furthermore, when modified with suitable chemical groups, the groups can be polymerized to form a polymer that includes carbon nanotubes ##STR00001##.

Preparation and application of a molecular capture for safety detection of cosmetics based on surface imprinting and multi-walled carbon nanotubes.

PubMed

Wang, Fang; Li, Xiaoyan; Li, Junjie; Zhu, Chen; Liu, Min; Wu, Zongyuan; Liu, Li; Tan, Xuecai; Lei, Fuhou

2018-05-14

A novel composite material for prednisone molecular capture (PS-MC) was prepared by surface imprinting technique in combination with a polyethylene filter plate coated with multi-walled carbon nanotubes for the first time. PS-MC was achieved by using prednisone as the template molecule, 3-aminopropyltriethoxysilane as the monomer, and tetraethoxysilane as the cross-linker. The structure, morphology, and thermal stability of the prepared PS-MC were studied by fourier-transform infrared spectrometry, field emission scanning electron microscopy, energy-dispersive X-ray spectroscopy, and thermogravimetric analysis. PS-MC was assessed by re-binding experiments such as adsorption kinetics, adsorption isotherms, molecular identification, and applied to the separation and enrichment of prednisone in cosmetics. The results indicated that PS-MC has rapid binding kinetic, high adsorption capacity, and favorable reusability. The imprinted materials were coupled with HPLC to selectively separation, purification, and detection of prednisone from spiked cosmetic samples. The recoveries of spiked cosmetic samples were in the range of 83.0-106.0%, with relative standard deviations of less than 2.10%, and the limit of detection of 5 ng/mL (S/N = 3). Copyright © 2018. Published by Elsevier Inc.

Bioelectronic Device Mimicking Human Sensory System based on Nanovesicle-Carbon Nanotube Hybrid Structure

NASA Astrophysics Data System (ADS)

Kim, Daesan; Jin, Hye; Lee, San; Kim, Tae; Park, Juhun; Song, Hyun; Park, Tai; Hong, Seunghun

2013-03-01

We have developed a nanovesicle-based bioelectronic nose (NBN) that could mimic the receptor-mediated signal transmission of human olfactory systems and recognize a specific odorant. The NBN was comprised of a single-walled carbon nanotube (CNT)-based field effect transistor and cell-derived nanovesicles containing human olfactory receptors and calcium ion signal pathways. Importantly, the NBN took advantages of cell signal pathways for sensing signal amplification. It enabled ~100 times higher sensitivity than that of previous bioelectronic noses based on only olfactory receptor protein and CNT transistors. The NBN sensors exhibited a high sensitivity of 1 fM detection limit and a human-like selectivity with single-carbon-atomic resolution. Furthermore, these sensors could mimic a receptor-mediated cellular signal transmission in live cells. This versatile sensor platform should be useful for the study of molecular recognition and biological processes on cell membranes and also for various practical applications such as food conditioning and medical diagnostics.

Protein-based nanotubes for biomedical applications

NASA Astrophysics Data System (ADS)

Komatsu, Teruyuki

2012-03-01

This review presents highlights of our latest results of studies directed at developing protein-based smart nanotubes for biomedical applications. These practical biocylinders were prepared using an alternate layer-by-layer (LbL) assembly of protein and oppositely charged poly(amino acid) into a nanoporous polycarbonate (PC) membrane (pore diameter, 400 nm), with subsequent dissolution of the template. The tube wall typically comprises six layers of poly-l-arginine (PLA) and human serum albumin (HSA) [(PLA/HSA)3]. The obtained (PLA/HSA)3 nanotubes (NTs) can be dispersed in aqueous medium and are hydrated significantly. Several ligands for HSA, such as zinc(ii) protoporphyrin IX (ZnPP), were bound to the HSA component in the cylindrical wall. Similar NTs comprising recombinant HSA mutant, which has a strong binding affinity for ZnPP, captured the ligand more tightly. The Fe3O4-coated NTs can be collected easily by exposure to a magnetic field. The hybrid NTs bearing a single avidin layer as an internal wall captured biotin-labeled nanoparticles into the central channel when their particle size is sufficiently small to enter the pores. The NTs with an antibody surface interior entrapped human hepatitis B virus with size selectivity. It is noteworthy that the infectious Dane particles were encapsulated completely into the hollows. Other HSA-based NTs having an α-glucosidase inner wall hydrolysed a glucopyranoside to yield α-d-glucose. A perspective of the practical use of the protein-based NTs is also described.

Nanofilter platform based on functionalized carbon nanotubes for adsorption and elimination of Acrolein, a toxicant in cigarette smoke

NASA Astrophysics Data System (ADS)

Yoosefian, Mehdi; Pakpour, Atef; Etminan, Nazanin

2018-06-01

This paper discusses the use of carboxylated single-walled carbon nanotube as a general nanofilter platform for the removal of acrolein carcinogen from cigarette smoke. The analyses carried out in the detailed study of the electronic and structural effects of the adsorption of acrolein onto COOH loaded on single-walled carbon nanotube under the density functional theory framework. The results of Bader theory of atoms in molecules, natural bond orbital, molecular potential electron surface and density of state confirm the potential application of the suggested nanofilter platform.

A high resolution electron microscopy investigation of curvature in carbon nanotubes

NASA Astrophysics Data System (ADS)

Weldon, D. N.; Blau, W. J.; Zandbergen, H. W.

1995-07-01

Evidence for heptagon inclusion in multi-walled carbon nanotubes was sought in arc-produced carbon deposits. Transmission electron microscopy revealed many curved nanotubes although their relative abundance was low. Close examination of the micrographs in the regions of expected heptagon inclusion shows that the curvature is accomplished by folding or fracture of the lattice planes. This observed phenomenon contradicts the theoretical modelling studies which predict stable structures with negative curvature accomplished by heptagon/pentagon pairs. A possible explanation for curvature in single-walled tubes is presented based on a molecular mechanics geometry optimisation study of spa inclusion in a graphite sheet.

Carbon nanotube macroelectronics

NASA Astrophysics Data System (ADS)

Zhang, Jialu

In this dissertation, I discuss the application of carbon nanotubes in macroelectronis. Due to the extraordinary electrical properties such as high intrinsic carrier mobility and current-carrying capacity, single wall carbon nanotubes are very desirable for thin-film transistor (TFT) applications such as flat panel display, transparent electronics, as well as flexible and stretchable electronics. Compared with other popular channel material for TFTs, namely amorphous silicon, polycrystalline silicon and organic materials, nanotube thin-films have the advantages of low-temperature processing compatibility, transparency, and flexibility, as well as high device performance. In order to demonstrate scalable, practical carbon nanotube macroelectroncis, I have developed a platform to fabricate high-density, uniform separated nanotube based thin-film transistors. In addition, many other essential analysis as well as technology components, such as nanotube film density control, purity and diameter dependent semiconducting nanotube electrical performance study, air-stable n-type transistor fabrication, and CMOS integration platform have also been demonstrated. On the basis of the above achievement, I have further demonstrated various kinds of applications including AMOLED display electronics, PMOS and CMOS logic circuits, flexible and transparent electronics. The dissertation is structured as follows. First, chapter 1 gives a brief introduction to the electronic properties of carbon nanotubes, which serves as the background knowledge for the following chapters. In chapter 2, I will present our approach of fabricating wafer-scale uniform semiconducting carbon nanotube thin-film transistors and demonstrate their application in display electronics and logic circuits. Following that, more detailed information about carbon nanotube thin-film transistor based active matrix organic light-emitting diode (AMOLED) displays is discussed in chapter 3. And in chapter 4, a technology to

Molecularly imprinted electrochemical biosensor based on Fe@Au nanoparticles involved in 2-aminoethanethiol functionalized multi-walled carbon nanotubes for sensitive determination of cefexime in human plasma.

PubMed

Yola, Mehmet Lütfi; Eren, Tanju; Atar, Necip

2014-10-15

The molecular imprinting technique depends on the molecular recognition. It is a polymerization method around the target molecule. Hence, this technique creates specific cavities in the cross-linked polymeric matrices. In present study, a sensitive imprinted electrochemical biosensor based on Fe@Au nanoparticles (Fe@AuNPs) involved in 2-aminoethanethiol (2-AET) functionalized multi-walled carbon nanotubes (f-MWCNs) modified glassy carbon (GC) electrode was developed for determination of cefexime (CEF). The results of X-ray photoelectron spectroscopy (XPS) and reflection-absorption infrared spectroscopy (RAIRS) confirmed the formation of the developed surfaces. CEF imprinted film was constructed by cyclic voltammetry (CV) for 9 cycles in the presence of 80 mM pyrrole in phosphate buffer solution (pH 6.0) containing 20mM CEF. The developed electrochemical biosensor was validated according to the International Conference on Harmonisation (ICH) guideline and found to be linear, sensitive, selective, precise and accurate. The linearity range and the detection limit were obtained as 1.0 × 10(-10)-1.0 × 10(-8)M and 2.2 × 10(-11)M, respectively. The developed CEF imprinted sensor was successfully applied to real samples such as human plasma. In addition, the stability and reproducibility of the prepared molecular imprinted electrode were investigated. The excellent long-term stability and reproducibility of the prepared CEF imprinted electrodes make them attractive in electrochemical sensors. Copyright © 2014 Elsevier B.V. All rights reserved.

Nanotube Heterojunctions and Endo-Fullerenes for Nanoelectronics

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Menon, M.; Andriotis, Antonis; Cho, K.; Park, Jun; Biegel, Bryan A. (Technical Monitor)

2002-01-01

Topics discussed include: (1) Light-Weight Multi-Functional Materials: Nanomechanics; Nanotubes and Composites; Thermal/Chemical/Electrical Characterization; (2) Biomimetic/Revolutionary Concepts: Evolutionary Computing and Sensing; Self-Heating Materials; (3) Central Computing System: Molecular Electronics; Materials for Quantum Bits; and (4) Molecular Machines.

Multi-walled boron nitride nanotubes as self-excited launchers.

PubMed

Li, Yifan; Zhou, Yi; Wu, Yan; Huang, Chengchi; Wang, Long; Zhou, Xuyan; Zhao, Zhenyang; Li, Hui

2017-07-27

A self-excited launcher consisting of multi-walled boron nitride nanotubes (BNNTs) has been investigated using molecular dynamics simulation. The results show that, after a period of high frequency oscillation, the innermost BNNT can be spontaneously ejected along its central axis at a relatively fast speed. The launching is caused by the energy transfer between the nanotubes and without absorbing energy from the external environment. Most self-excited launchers could launch their innermost nanotube, although an inappropriate structure of the nanotubes contributes to a blocked or failed launch. In addition, a launch angle corrector and a nanotube receiver associated with a self-excited launcher are also manufactured to precisely control the launch angle and distance of the BNNTs. This study provides the possibility to fabricate and design self-excited launchers using multi-walled nanotubes.

A high precision method for length-based separation of carbon nanotubes using bio-conjugation, SDS-PAGE and silver staining.

PubMed

Borzooeian, Zahra; Taslim, Mohammad E; Ghasemi, Omid; Rezvani, Saina; Borzooeian, Giti; Nourbakhsh, Amirhasan

2018-01-01

Parametric separation of carbon nanotubes, especially based on their length is a challenge for a number of nano-tech researchers. We demonstrate a method to combine bio-conjugation, SDS-PAGE, and silver staining in order to separate carbon nanotubes on the basis of length. Egg-white lysozyme, conjugated covalently onto the single-walled carbon nanotubes surfaces using carbodiimide method. The proposed conjugation of a biomolecule onto the carbon nanotubes surfaces is a novel idea and a significant step forward for creating an indicator for length-based carbon nanotubes separation. The conjugation step was followed by SDS-PAGE and the nanotube fragments were precisely visualized using silver staining. This high precision, inexpensive, rapid and simple separation method obviates the need for centrifugation, additional chemical analyses, and expensive spectroscopic techniques such as Raman spectroscopy to visualize carbon nanotube bands. In this method, we measured the length of nanotubes using different image analysis techniques which is based on a simplified hydrodynamic model. The method has high precision and resolution and is effective in separating the nanotubes by length which would be a valuable quality control tool for the manufacture of carbon nanotubes of specific lengths in bulk quantities. To this end, we were also able to measure the carbon nanotubes of different length, produced from different sonication time intervals.

MODELING FUNCTIONALLY GRADED INTERPHASE REGIONS IN CARBON NANOTUBE REINFORCED COMPOSITES

NASA Technical Reports Server (NTRS)

Seidel, G. D.; Lagoudas, D. C.; Frankland, S. J. V.; Gates, T. S.

2006-01-01

A combination of micromechanics methods and molecular dynamics simulations are used to obtain the effective properties of the carbon nanotube reinforced composites with functionally graded interphase regions. The multilayer composite cylinders method accounts for the effects of non-perfect load transfer in carbon nanotube reinforced polymer matrix composites using a piecewise functionally graded interphase. The functional form of the properties in the interphase region, as well as the interphase thickness, is derived from molecular dynamics simulations of carbon nanotubes in a polymer matrix. Results indicate that the functional form of the interphase can have a significant effect on all the effective elastic constants except for the effective axial modulus for which no noticeable effects are evident.

Air filtration in the free molecular flow regime: a review of high-efficiency particulate air filters based on carbon nanotubes.

PubMed

Li, Peng; Wang, Chunya; Zhang, Yingying; Wei, Fei

2014-11-01

Air filtration in the free molecular flow (FMF) regime is important and challenging because a higher filtration efficiency and lower pressure drop are obtained when the fiber diameter is smaller than the gas mean free path in the FMF regime. In previous studies, FMF conditions have been obtained by increasing the gas mean free path through reducing the pressure and increasing the temperature. In the case of carbon nanotubes (CNTs) with nanoscale diameters, it is possible to filtrate in the FMF regime under normal conditions. This paper reviews recent progress in theoretical and experimental studies of air filtration in the FMF regime. Typical structure models of high-efficiency particulate (HEPA) air filters based on CNTs are introduced. The pressure drop in air filters operated in the FMF regime is less than that predicted by the conventional air filtration theory. The thinnest HEPA filters fabricated from single-walled CNT films have an extremely low pressure drop. CNT air filters with a gradient nanostructure are shown to give a much better filtration performance in dynamic filtration. CNT air filters with a hierarchical structure and an agglomerated CNT fluidized bed air filter are also introduced. Finally, the challenges and opportunities for the application of CNTs in air filtration are discussed. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Improved thermoelectric power output from multilayered polyethylenimine doped carbon nanotube based organic composites

NASA Astrophysics Data System (ADS)

Hewitt, Corey A.; Montgomery, David S.; Barbalace, Ryan L.; Carlson, Rowland D.; Carroll, David L.

2014-05-01

By appropriately selecting the carbon nanotube type and n-type dopant for the conduction layers in a multilayered carbon nanotube composite, the total device thermoelectric power output can be increased significantly. The particular materials chosen in this study were raw single walled carbon nanotubes for the p-type layers and polyethylenimine doped single walled carbon nanotubes for the n-type layers. The combination of these two conduction layers leads to a single thermocouple Seebeck coefficient of 96 ± 4 μVK-1, which is 6.3 times higher than that previously reported. This improved Seebeck coefficient leads to a total power output of 14.7 nW per thermocouple at the maximum temperature difference of 50 K, which is 44 times the power output per thermocouple for the previously reported results. Ultimately, these thermoelectric power output improvements help to increase the potential use of these lightweight, flexible, and durable organic multilayered carbon nanotube based thermoelectric modules in low powered electronics applications, where waste heat is available.

Considerably improved photovoltaic performance of carbon nanotube-based solar cells using metal oxide layers.

PubMed

Wang, Feijiu; Kozawa, Daichi; Miyauchi, Yuhei; Hiraoka, Kazushi; Mouri, Shinichiro; Ohno, Yutaka; Matsuda, Kazunari

2015-02-18

Carbon nanotube-based solar cells have been extensively studied from the perspective of potential application. Here we demonstrated a significant improvement of the carbon nanotube solar cells by the use of metal oxide layers for efficient carrier transport. The metal oxides also serve as an antireflection layer and an efficient carrier dopant, leading to a reduction in the loss of the incident solar light and an increase in the photocurrent, respectively. As a consequence, the photovoltaic performance of both p-single-walled carbon nanotube (SWNT)/n-Si and n-SWNT/p-Si heterojunction solar cells using MoOx and ZnO layers is improved, resulting in very high photovoltaic conversion efficiencies of 17.0 and 4.0%, respectively. These findings regarding the use of metal oxides as multifunctional layers suggest that metal oxide layers could improve the performance of various electronic devices based on carbon nanotubes.

Considerably improved photovoltaic performance of carbon nanotube-based solar cells using metal oxide layers

NASA Astrophysics Data System (ADS)

Wang, Feijiu; Kozawa, Daichi; Miyauchi, Yuhei; Hiraoka, Kazushi; Mouri, Shinichiro; Ohno, Yutaka; Matsuda, Kazunari

2015-02-01

Carbon nanotube-based solar cells have been extensively studied from the perspective of potential application. Here we demonstrated a significant improvement of the carbon nanotube solar cells by the use of metal oxide layers for efficient carrier transport. The metal oxides also serve as an antireflection layer and an efficient carrier dopant, leading to a reduction in the loss of the incident solar light and an increase in the photocurrent, respectively. As a consequence, the photovoltaic performance of both p-single-walled carbon nanotube (SWNT)/n-Si and n-SWNT/p-Si heterojunction solar cells using MoOx and ZnO layers is improved, resulting in very high photovoltaic conversion efficiencies of 17.0 and 4.0%, respectively. These findings regarding the use of metal oxides as multifunctional layers suggest that metal oxide layers could improve the performance of various electronic devices based on carbon nanotubes.

Computational Nanotechnology of Materials, Electronics and Machines: Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Srivastava, Deepak

2001-01-01

This report presents the goals and research of the Integrated Product Team (IPT) on Devices and Nanotechnology. NASA's needs for this technology are discussed and then related to the research focus of the team. The two areas of focus for technique development are: 1) large scale classical molecular dynamics on a shared memory architecture machine; and 2) quantum molecular dynamics methodology. The areas of focus for research are: 1) nanomechanics/materials; 2) carbon based electronics; 3) BxCyNz composite nanotubes and junctions; 4) nano mechano-electronics; and 5) nano mechano-chemistry.

Photoelectrocatalytic Synthesis of Hydrogen Peroxide by Molecular Copper-Porphyrin Supported on Titanium Dioxide Nanotubes.

PubMed

Apaydin, Dogukan H; Seelajaroen, Hathaichanok; Pengsakul, Orathip; Thamyongkit, Patchanita; Sariciftci, Niyazi Serdar; Kunze-Liebhäuser, Julia; Portenkirchner, Engelbert

2018-04-24

We report on a self-assembled system comprising a molecular copper-porphyrin photoelectrocatalyst, 5-(4-carboxy-phenyl)-10,15,20-triphenylporphyrinatocopper(II) (CuTPP-COOH), covalently bound to self-organized, anodic titania nanotube arrays (TiO 2 NTs) for photoelectrochemical reduction of oxygen. Visible light irradiation of the porphyrin-covered TiO 2 NTs under cathodic polarization up to -0.3 V vs. Normal hydrogen electrode (NHE) photocatalytically produces H 2 O 2 in pH neutral electrolyte, at room temperature and without need of sacrificial electron donors. The formation of H 2 O 2 upon irradiation is proven and quantified by direct colorimetric detection using 4-nitrophenyl boronic acid ( p -NPBA) as a reactant. This simple approach for the attachment of a small molecular catalyst to TiO 2 NTs may ultimately allow for the preparation of a low-cost H 2 O 2 evolving cathode for efficient photoelectrochemical energy storage under ambient conditions.

Boron nitride nanotube as a delivery system for platinum drugs: Drug encapsulation and diffusion coefficient prediction.

PubMed

Khatti, Zahra; Hashemianzadeh, Seyed Majid

2016-06-10

Molecular dynamics (MD) simulation has been applied to investigate a drug delivery system based on boron nitride nanotubes, particularly the delivery of platinum-based anticancer drugs. For this propose, the behavior of carboplatin drugs inserted in boron nitride nanotubes (BNNT) as a carrier was studied. The diffusion rate of water molecules and carboplatin was investigated inside functionalized and pristine boron nitride nanotubes. The penetration rate of water and drug in functionalized BNNT was higher than that in pristine BNNT due to favorable water-mediated hydrogen bonding in hydroxyl edge-functionalized BNNT. Additionally, the encapsulation of multiple carboplatin drugs inside functionalized boron nitride nanotubes with one to five drug molecules confined inside the nanotube cavity was examined. At high drug loading, the hydrogen bond formation between adjacent drugs and the non-bonded van der Waals interaction between carboplatin and functionalized BNNT inner surface were found to be influential in drug displacement within the functionalized BNNT cavity for higher drug-loading capacity. Copyright © 2016 Elsevier B.V. All rights reserved.

DNA Nanotubes for NMR Structure Determination of Membrane Proteins

PubMed Central

Bellot, Gaëtan; McClintock, Mark A.; Chou, James J; Shih, William M.

2013-01-01

Structure determination of integral membrane proteins by solution NMR represents one of the most important challenges of structural biology. A Residual-Dipolar-Coupling-based refinement approach can be used to solve the structure of membrane proteins up to 40 kDa in size, however, a weak-alignment medium that is detergent-resistant is required. Previously, availability of media suitable for weak alignment of membrane proteins was severely limited. We describe here a protocol for robust, large-scale synthesis of detergent-resistant DNA nanotubes that can be assembled into dilute liquid crystals for application as weak-alignment media in solution NMR structure determination of membrane proteins in detergent micelles. The DNA nanotubes are heterodimers of 400nm-long six-helix bundles each self-assembled from a M13-based p7308 scaffold strand and >170 short oligonucleotide staple strands. Compatibility with proteins bearing considerable positive charge as well as modulation of molecular alignment, towards collection of linearly independent restraints, can be introduced by reducing the negative charge of DNA nanotubes via counter ions and small DNA binding molecules. This detergent-resistant liquid-crystal media offers a number of properties conducive for membrane protein alignment, including high-yield production, thermal stability, buffer compatibility, and structural programmability. Production of sufficient nanotubes for 4–5 NMR experiments can be completed in one week by a single individual. PMID:23518667

A carbon nanotube based ammonia sensor on cotton textile

NASA Astrophysics Data System (ADS)

Han, Jin-Woo; Kim, Beomseok; Li, Jing; Meyyappan, M.

2013-05-01

A single-wall carbon nanotube (CNT) based ammonia (NH3) sensor was implemented on a cotton yarn. Two types of sensors were fabricated: Au/sensing CNT/Au and conducting/sensing/conducting all CNT structures. Two perpendicular Au wires were designed to contact CNT-cotton yarn for metal-CNT sensor, whereas nanotubes were used for the electrode as well as sensing material for the all CNT sensor. The resistance shift of the CNT network upon NH3 was monitored in a chemiresistor approach. The CNT-cotton yarn sensors exhibited uniformity and repeatability. Furthermore, the sensors displayed good mechanical robustness against bending. The present approach can be utilized for low-cost smart textile applications.

Chemical reactions confined within carbon nanotubes.

PubMed

Miners, Scott A; Rance, Graham A; Khlobystov, Andrei N

2016-08-22

In this critical review, we survey the wide range of chemical reactions that have been confined within carbon nanotubes, particularly emphasising how the pairwise interactions between the catalysts, reactants, transition states and products of a particular molecular transformation with the host nanotube can be used to control the yields and distributions of products of chemical reactions. We demonstrate that nanoscale confinement within carbon nanotubes enables the control of catalyst activity, morphology and stability, influences the local concentration of reactants and products thus affecting equilibria, rates and selectivity, pre-arranges the reactants for desired reactions and alters the relative stability of isomeric products. We critically evaluate the relative advantages and disadvantages of the confinement of chemical reactions inside carbon nanotubes from a chemical perspective and describe how further developments in the controlled synthesis of carbon nanotubes and the incorporation of multifunctionality are essential for the development of this ever-expanding field, ultimately leading to the effective control of the pathways of chemical reactions through the rational design of multi-functional carbon nanoreactors.

Extremely High Thermal Conductivity of Aligned Carbon Nanotube-Polyethylene Composites.

PubMed

Liao, Quanwen; Liu, Zhichun; Liu, Wei; Deng, Chengcheng; Yang, Nuo

2015-11-10

The ultra-low thermal conductivity of bulk polymers may be enhanced by combining them with high thermal conductivity materials such as carbon nanotubes. Different from random doping, we find that the aligned carbon nanotube-polyethylene composites has a high thermal conductivity by non-equilibrium molecular dynamics simulations. The analyses indicate that the aligned composite not only take advantage of the high thermal conduction of carbon nanotubes, but enhance thermal conduction of polyethylene chains.

Nanoscale Etching and Indentation of Silicon Surfaces with Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Dzegilenko, Fedor N.; Srivastava, Deepak; Saini, Subhash

1998-01-01

The possibility of nanolithography of silicon and germanium surfaces with bare carbon nanotube tips of scanning probe microscopy devices is considered with large scale classical molecular dynamics (MD) simulations employing Tersoff's reactive many-body potential for heteroatomic C/Si/Ge system. Lithography plays a key role in semiconductor manufacturing, and it is expected that future molecular and quantum electronic devices will be fabricated with nanolithographic and nanodeposition techniques. Carbon nanotubes, rolled up sheets of graphene made of carbon, are excellent candidates for use in nanolithography because they are extremely strong along axial direction and yet extremely elastic along radial direction. In the simulations, the interaction of a carbon nanotube tip with silicon surfaces is explored in two regimes. In the first scenario, the nanotubes barely touch the surface, while in the second they are pushed into the surface to make "nano holes". The first - gentle scenario mimics the nanotube-surface chemical reaction induced by the vertical mechanical manipulation of the nanotube. The second -digging - scenario intends to study the indentation profiles. The following results are reported in the two cases. In the first regime, depending on the surface impact site, two major outcomes outcomes are the selective removal of either a single surface atom or a surface dimer off the silicon surface. In the second regime, the indentation of a silicon substrate by the nanotube is observed. Upon the nanotube withdrawal, several surface silicon atoms are adsorbed at the tip of the nanotube causing significant rearrangements of atoms comprising the surface layer of the silicon substrate. The results are explained in terms of relative strength of C-C, C-Si, and Si-Si bonds. The proposed method is very robust and does not require applied voltage between the nanotube tips and the surface. The implications of the reported controllable etching and hole-creating for

High-performance supercapacitors based on vertically aligned carbon nanotubes and nonaqueous electrolytes

NASA Astrophysics Data System (ADS)

Kim, Byungwoo; Chung, Haegeun; Kim, Woong

2012-04-01

We demonstrate the high performance of supercapacitors fabricated with vertically aligned carbon nanotubes and nonaqueous electrolytes such as ionic liquids and conventional organic electrolytes. Specific capacitance, maximum power and energy density of the supercapacitor measured in ionic liquid were ˜75 F g-1, ˜987 kW kg-1 and ˜27 W h kg-1, respectively. The high power performance was consistently indicated by a fast relaxation time constant of 0.2 s. In addition, electrochemical oxidation of the carbon nanotubes improved the specific capacitance (˜158 F g-1) and energy density (˜53 W h kg-1). Both high power and energy density could be attributed to the fast ion transport realized by the alignment of carbon nanotubes and the wide operational voltage defined by the ionic liquid. The demonstrated carbon-nanotube- and nonaqueous-electrolyte-based supercapacitors show great potential for the development of high-performance energy storage devices.

High-performance supercapacitors based on vertically aligned carbon nanotubes and nonaqueous electrolytes.

PubMed

Kim, Byungwoo; Chung, Haegeun; Kim, Woong

2012-04-20

We demonstrate the high performance of supercapacitors fabricated with vertically aligned carbon nanotubes and nonaqueous electrolytes such as ionic liquids and conventional organic electrolytes. Specific capacitance, maximum power and energy density of the supercapacitor measured in ionic liquid were ~75 F g(-1), ~987 kW kg(-1) and ~27 W h kg(-1), respectively. The high power performance was consistently indicated by a fast relaxation time constant of 0.2 s. In addition, electrochemical oxidation of the carbon nanotubes improved the specific capacitance (~158 F g(-1)) and energy density (~53 W h kg(-1)). Both high power and energy density could be attributed to the fast ion transport realized by the alignment of carbon nanotubes and the wide operational voltage defined by the ionic liquid. The demonstrated carbon-nanotube- and nonaqueous-electrolyte-based supercapacitors show great potential for the development of high-performance energy storage devices. © 2012 IOP Publishing Ltd

On the continuum mechanics approach for the analysis of single walled carbon nanotubes

NASA Astrophysics Data System (ADS)

Chaudhry, M. S.; Czekanski, A.

2016-04-01

Today carbon nanotubes have found various applications in structural, thermal and almost every field of engineering. Carbon nanotubes provide great strength, stiffness resilience properties. Evaluating the structural behavior of nanoscale materials is an important task. In order to understand the materialistic behavior of nanotubes, atomistic models provide a basis for continuum mechanics modelling. Although the properties of bulk materials are consistent with the size and depends mainly on the material but the properties when we are in Nano-range, continuously change with the size. Such models start from the modelling of interatomic interaction. Modelling and simulation has advantage of cost saving when compared with the experiments. So in this project our aim is to use a continuum mechanics model of carbon nanotubes from atomistic perspective and analyses some structural behaviors of nanotubes. It is generally recognized that mechanical properties of nanotubes are dependent upon their structural details. The properties of nanotubes vary with the varying with the interatomic distance, angular orientation, radius of the tube and many such parameters. Based on such models one can analyses the variation of young's modulus, strength, deformation behavior, vibration behavior and thermal behavior. In this study some of the structural behaviors of the nanotubes are analyzed with the help of continuum mechanics models. Using the properties derived from the molecular mechanics model a Finite Element Analysis of carbon nanotubes is performed and results are verified. This study provides the insight on continuum mechanics modelling of nanotubes and hence the scope to study the effect of various parameters on some structural behavior of nanotubes.

Positive temperature coefficient thermistors based on carbon nanotube/polymer composites

PubMed Central

Zeng, You; Lu, Guixia; Wang, Han; Du, Jinhong; Ying, Zhe; Liu, Chang

2014-01-01

In order to explore availability of carbon nanotube (CNT)-based positive temperature coefficient (PTC) thermistors in practical application, we prepared carbon nanotube (CNT) filled high density polyethylene (HDPE) composites by using conventional melt-mixing methods, and investigated their PTC effects in details. The CNT-based thermistors exhibit much larger hold current and higher hold voltage, increasing by 129% in comparison with the commercial carbon black (CB) filled HDPE thermistors. Such high current-bearing and voltage-bearing capacity for the CNT/HDPE thermistors is mainly attributed to high thermal conductivity and heat dissipation of entangled CNT networks. Moreover, the CNT/HDPE thermistors exhibit rapid electrical response to applied voltages, comparable to commercial CB-based thermistors. In light of their high current-bearing capacity and quick response, the CNT-based thermistors have great potential to be used as high-performance thermistors in practical application, especially in some critical circumstances of high temperature, large applied currents, and high applied voltages. PMID:25327951

Carbon Nanotube based Nanotechnolgy

NASA Astrophysics Data System (ADS)

Meyyappan, M.

2000-10-01

Carbon nanotube(CNT) was discovered in the early 1990s and is an off-spring of C60(the fullerene or buckyball). CNT, depending on chirality and diameter, can be metallic or semiconductor and thus allows formation of metal-semiconductor and semiconductor-semiconductor junctions. CNT exhibits extraordinary electrical and mechanical properties and offers remarkable potential for revolutionary applications in electronics devices, computing and data storage technology, sensors, composites, storage of hydrogen or lithium for battery development, nanoelectromechanical systems(NEMS), and as tip in scanning probe microscopy(SPM) for imaging and nanolithography. Thus the CNT synthesis, characterization and applications touch upon all disciplines of science and engineering. A common growth method now is based on CVD though surface catalysis is key to synthesis, in contrast to many CVD applications common in microelectronics. A plasma based variation is gaining some attention. This talk will provide an overview of CNT properties, growth methods, applications, and research challenges and opportunities ahead.

Surface-charge-governed electrolyte transport in carbon nanotubes

NASA Astrophysics Data System (ADS)

Xue, Jian-Ming; Guo, Peng; Sheng, Qian

2015-08-01

The transport behavior of pressure-driven aqueous electrolyte solution through charged carbon nanotubes (CNTs) is studied by using molecular dynamics simulations. The results reveal that the presence of charges around the nanotube can remarkably reduce the flow velocity as well as the slip length of the aqueous solution, and the decreasing of magnitude depends on the number of surface charges and distribution. With 1-M KCl solution inside the carbon nanotube, the slip length decreases from 110 nm to only 14 nm when the number of surface charges increases from 0 to 12 e. This phenomenon is attributed to the increase of the solid-liquid friction force due to the electrostatic interaction between the charges and the electrolyte particles, which can impede the transports of water molecules and electrolyte ions. With the simulation results, we estimate the energy conversion efficiency of nanofluidic battery based on CNTs, and find that the highest efficiency is only around 30% but not 60% as expected in previous work. Project supported by the National Natural Science Foundation of China (Grant Nos. 11375031 and 11335003).

A pH sensor based on electric properties of nanotubes on a glass substrate

PubMed Central

Nakamura, Motonori; Ishii, Atsushi; Subagyo, Agus; Hosoi, Hirotaka; Sueoka, Kazuhisa; Mukasa, Koichi

2007-01-01

We fabricated a pH-sensitive device on a glass substrate based on properties of carbon nanotubes. Nanotubes were immobilized specifically on chemically modified areas on a substrate followed by deposition of metallic source and drain electrodes on the area. Some nanotubes connected the source and drain electrodes. A top gate electrode was fabricated on an insulating layer of silane coupling agent on the nanotube. The device showed properties of ann-type field effect transistor when a potential was applied to the nanotube from the top gate electrode. Before fabrication of the insulating layer, the device showed that thep-type field effect transistor and the current through the source and drain electrodes depend on the buffer pH. The current increases with decreasing pH of the CNT solution. This device, which can detect pH, is applicable for use as a biosensor through modification of the CNT surface. PMID:21806848

How fast does water flow in carbon nanotubes?

PubMed

Kannam, Sridhar Kumar; Todd, B D; Hansen, J S; Daivis, Peter J

2013-03-07

The purpose of this paper is threefold. First, we review the existing literature on flow rates of water in carbon nanotubes. Data for the slip length which characterizes the flow rate are scattered over 5 orders of magnitude for nanotubes of diameter 0.81-10 nm. Second, we precisely compute the slip length using equilibrium molecular dynamics (EMD) simulations, from which the interfacial friction between water and carbon nanotubes can be found, and also via external field driven non-equilibrium molecular dynamics simulations (NEMD). We discuss some of the issues in simulation studies which may be reasons for the large disagreements reported. By using the EMD method friction coefficient to determine the slip length, we overcome the limitations of NEMD simulations. In NEMD simulations, for each tube we apply a range of external fields to check the linear response of the fluid to the field and reliably extrapolate the results for the slip length to values of the field corresponding to experimentally accessible pressure gradients. Finally, we comment on several issues concerning water flow rates in carbon nanotubes which may lead to some future research directions in this area.

First-principles calculations of CdS-based nanolayers and nanotubes

NASA Astrophysics Data System (ADS)

Bandura, A. V.; Kuruch, D. D.; Evarestov, R. A.

2018-05-01

The first-principles simulations using hybrid exchange-correlation density functional and localized atomic basis set were performed to investigate the properties of CdS nanolayers and nanotubes constructed from wurtzite and zinc blende phases. Different types of cylindrical and facetted nanotubes have been considered. The new classification of the facetted nanotubes is proposed. The stability of CdS nanotubes has been analyzed using formation and strain energies. Obtained results show that facetted tubes are favorable as compared to the most of cylindrical ones. Nevertheless, the cylindrical nanotubes generated from the layers with experimentally proved freestanding existence, also have a chance to be synthesized. Preliminary calculation of facetted nanotubes constructed from the zinc blende phase gives evidence for their possible using in the photocatalytic decomposition of water.

Thermal Expansion and Diffusion Coefficients of Carbon Nanotube-Polymer Composites

NASA Technical Reports Server (NTRS)

Wei, Chengyu; Srivastava, Deepak; Cho, Kyeongjae; Biegel, Bryan (Technical Monitor)

2001-01-01

Classical molecular dynamics (MD) simulations employing Brenner potential for intra-nanotube interactions and van der Waals forces for polymer-nanotube interface have been used to investigate thermal expansion and diffusion characteristics of carbon nanotube-polyethylene composites. Addition of carbon nanotubes to polymer matrix is found to significantly increase the glass transition temperature Tg, and thermal expansion and diffusion coefficients in the composite above Tg. The increase has been attributed to the temperature dependent increase of the excluded volume for the polymer chains, and the findings could have implications in the composite processing, coating and painting applications.

Improved thermoelectric power output from multilayered polyethylenimine doped carbon nanotube based organic composites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hewitt, Corey A.; Montgomery, David S.; Barbalace, Ryan L.

2014-05-14

By appropriately selecting the carbon nanotube type and n-type dopant for the conduction layers in a multilayered carbon nanotube composite, the total device thermoelectric power output can be increased significantly. The particular materials chosen in this study were raw single walled carbon nanotubes for the p-type layers and polyethylenimine doped single walled carbon nanotubes for the n-type layers. The combination of these two conduction layers leads to a single thermocouple Seebeck coefficient of 96 ± 4 μVK{sup −1}, which is 6.3 times higher than that previously reported. This improved Seebeck coefficient leads to a total power output of 14.7 nW permore » thermocouple at the maximum temperature difference of 50 K, which is 44 times the power output per thermocouple for the previously reported results. Ultimately, these thermoelectric power output improvements help to increase the potential use of these lightweight, flexible, and durable organic multilayered carbon nanotube based thermoelectric modules in low powered electronics applications, where waste heat is available.« less

Use of Functionalized Carbon Nanotubes for Covalent Attachment of Nanotubes to Silicon

NASA Technical Reports Server (NTRS)

Tour, James M.; Dyke, Christopher A.; Maya, Francisco; Stewart, Michael P.; Chen, Bo; Flatt, Austen K.

2012-01-01

The purpose of the invention is to covalently attach functionalized carbon nanotubes to silicon. This step allows for the introduction of carbon nanotubes onto all manner of silicon surfaces, and thereby introduction of carbon nano - tubes covalently into silicon-based devices, onto silicon particles, and onto silicon surfaces. Single-walled carbon nanotubes (SWNTs) dispersed as individuals in surfactant were functionalized. The nano - tube was first treated with 4-t-butylbenzenediazonium tetrafluoroborate to give increased solubility to the carbon nanotube; the second group attached to the sidewall of the nanotube has a silyl-protected terminal alkyne that is de-protected in situ. This gives a soluble carbon nanotube that has functional groups appended to the sidewall that can be attached covalently to silicon. This reaction was monitored by UV/vis/NJR to assure direct covalent functionalization.

Multiwalled carbon nanotube based molecular imprinted polymer for trace determination of 2,4-dichlorophenoxyaceticacid in natural water samples using a potentiometric method

NASA Astrophysics Data System (ADS)

Anirudhan, Thayyath S.; Alexander, Sheeba

2014-06-01

A novel potentiometric sensor based on ion imprinted polymer inclusion membrane (IPIM) was prepared from the modification of multiwalled carbon nanotube (MWCNT) based molecularly imprinted polymer for the trace determination of the pesticide 2,4-D (2,4-dichlorophenoxyacetic acid) in natural water samples. MWCNTs are initially functionalized with vinyl groups through nitric acid oxidation along with reacting by allylamine. MWCNT based imprinted polymer (MWCNT-MIP) was synthesized by means of methacrylic acid (MAA) as the monomer, trimethylol propane trimethacrylate (TRIM) as the cross linker, α,α‧-azobisisobutyronitrile (AIBN) as the initiator and 2,4-D an organochlorine pesticide molecule as the template. Organized material was characterized by means of FTIR, XRD and SEM analyses. The sensing membrane was developed by the inclusion of 2,4-D imprinted polymer materials in the polyvinyl chloride (PVC) matrix. The optimization of operational parameters normally used such as amount and nature of plasticizers sensing material, pH and response time was conducted. From the non-imprinted (NIPIM) and imprinted polymer inclusion membrane (IPIM) sensors the response behavior of 2,4-D was compared under optimum conditions. The IPIM sensor responds in the range of 1 × 10-9-1 × 10-5 M and the detection limit was found to be 1.2 × 10-9 M. The stability of MWCNT-IPIM sensor was checked by various methods and it is found to be 3 months and it can be reused many times without losing its sensitivity. For the application of sensor experiments with ground and tap water samples were performed.

Multi-Scale Modeling of a Graphite-Epoxy-Nanotube System

NASA Technical Reports Server (NTRS)

Frankland, S. J. V.; Riddick, J. C.; Gates, T. S.

2005-01-01

A multi-scale method is utilized to determine some of the constitutive properties of a three component graphite-epoxy-nanotube system. This system is of interest because carbon nanotubes have been proposed as stiffening and toughening agents in the interlaminar regions of carbon fiber/epoxy laminates. The multi-scale method uses molecular dynamics simulation and equivalent-continuum modeling to compute three of the elastic constants of the graphite-epoxy-nanotube system: C11, C22, and C33. The 1-direction is along the nanotube axis, and the graphene sheets lie in the 1-2 plane. It was found that the C11 is only 4% larger than the C22. The nanotube therefore does have a small, but positive effect on the constitutive properties in the interlaminar region.

Mechanical properties of carbon nanotubes

NASA Astrophysics Data System (ADS)

Salvetat, J.-P.; Bonard, J.-M.; Thomson, N. H.; Kulik, A. J.; Forró, L.; Benoit, W.; Zuppiroli, L.

A variety of outstanding experimental results on the elucidation of the elastic properties of carbon nanotubes are fast appearing. These are based mainly on the techniques of high-resolution transmission electron microscopy (HRTEM) and atomic force microscopy (AFM) to determine the Young's moduli of single-wall nanotube bundles and multi-walled nanotubes, prepared by a number of methods. These results are confirming the theoretical predictions that carbon nanotubes have high strength plus extraordinary flexibility and resilience. As well as summarising the most notable achievements of theory and experiment in the last few years, this paper explains the properties of nanotubes in the wider context of materials science and highlights the contribution of our research group in this rapidly expanding field. A deeper understanding of the relationship between the structural order of the nanotubes and their mechanical properties will be necessary for the development of carbon-nanotube-based composites. Our research to date illustrates a qualitative relationship between the Young's modulus of a nanotube and the amount of disorder in the atomic structure of the walls. Other exciting results indicate that composites will benefit from the exceptional mechanical properties of carbon nanotubes, but that the major outstanding problem of load transfer efficiency must be overcome before suitable engineering materials can be produced.

Preserving π-conjugation in covalently functionalized carbon nanotubes for optoelectronic applications.

PubMed

Setaro, Antonio; Adeli, Mohsen; Glaeske, Mareen; Przyrembel, Daniel; Bisswanger, Timo; Gordeev, Georgy; Maschietto, Federica; Faghani, Abbas; Paulus, Beate; Weinelt, Martin; Arenal, Raul; Haag, Rainer; Reich, Stephanie

2017-01-30

Covalent functionalization tailors carbon nanotubes for a wide range of applications in varying environments. Its strength and stability of attachment come at the price of degrading the carbon nanotubes sp 2 network and destroying the tubes electronic and optoelectronic features. Here we present a non-destructive, covalent, gram-scale functionalization of single-walled carbon nanotubes by a new [2+1] cycloaddition. The reaction rebuilds the extended π-network, thereby retaining the outstanding quantum optoelectronic properties of carbon nanotubes, including bright light emission at high degree of functionalization (1 group per 25 carbon atoms). The conjugation method described here opens the way for advanced tailoring nanotubes as demonstrated for light-triggered reversible doping through photochromic molecular switches and nanoplasmonic gold-nanotube hybrids with enhanced infrared light emission.

Uptake and withdrawal of droplets from carbon nanotubes.

PubMed

Schebarchov, D; Hendy, S C

2011-01-01

We give an account of recent studies of droplet uptake and withdrawal from carbon nanotubes using simple theoretical arguments and molecular dynamics simulations. Firstly, the thermodynamics of droplet uptake and release is considered and tested via simulation. We show that the Laplace pressure acting on a droplet assists capillary uptake, allowing sufficiently small non-wetting droplets to be absorbed. We then demonstrate how the uptake and release of droplets of non-wetting fluids can be exploited for the use of carbon nanotubes as nanopipettes. Finally, we extend the Lucas-Washburn model to deal with the dynamics of droplet capillary uptake, and again test this by comparison with molecular dynamics simulations.

Uptake and withdrawal of droplets from carbon nanotubes

NASA Astrophysics Data System (ADS)

Schebarchov, D.; Hendy, S. C.

2011-01-01

We give an account of recent studies of droplet uptake and withdrawal from carbon nanotubes using simple theoretical arguments and molecular dynamics simulations. Firstly, the thermodynamics of droplet uptake and release is considered and tested via simulation. We show that the Laplace pressure acting on a droplet assists capillary uptake, allowing sufficiently small non-wetting droplets to be absorbed. We then demonstrate how the uptake and release of droplets of non-wetting fluids can be exploited for the use of carbon nanotubes as nanopipettes. Finally, we extend the Lucas-Washburn model to deal with the dynamics of droplet capillary uptake, and again test this by comparison with molecular dynamics simulations.

Process for derivatizing carbon nanotubes with diazonium species and compositions thereof

NASA Technical Reports Server (NTRS)

Bahr, Jeffrey L. (Inventor); Tour, James M. (Inventor); Yang, Jiping (Inventor)

2011-01-01

Methods for the chemical modification of carbon nanotubes involve the derivatization of multi- and single-wall carbon nanotubes, including small diameter (ca. 0.7 nm) single-wall carbon nanotubes, with diazonium species. The method allows the chemical attachment of a variety of organic compounds to the side and ends of carbon nanotubes. These chemically modified nanotubes have applications in polymer composite materials, molecular electronic applications, and sensor devices. The methods of derivatization include electrochemical induced reactions, thermally induced reactions, and photochemically induced reactions. Moreover, when modified with suitable chemical groups, the derivatized nanotubes are chemically compatible with a polymer matrix, allowing transfer of the properties of the nanotubes (such as, mechanical strength or electrical conductivity) to the properties of the composite material as a whole. Furthermore, when modified with suitable chemical groups, the groups can be polymerized to form a polymer that includes carbon nanotubes.

Physicochemical and bioactive properties of innovative resin-based materials containing functional halloysite-nanotubes fillers.

PubMed

Degrazia, Felipe Weidenbach; Leitune, Vicente Castelo Branco; Takimi, Antonio Shigueaki; Collares, Fabrício Mezzomo; Sauro, Salvatore

2016-09-01

This study aimed to assess the degree of conversion, microhardness, solvent degradation, contact angle, surface free energy and bioactivity (e.g., mineral precipitation) of experimental resin-based materials containing, pure or triclosan-encapsulated, aluminosilicate-(halloysite) nanotubes. An experimental resin blend was prepared using bis-GMA/TEGDMA, 75/25wt% (control). Halloysite nanotubes (HNT) doped with or without triclosan (TCN) were first analyzed using transmission electron microscopy (TEM). HNT or HNT/TCN fillers were incorporated into the resin blend at different concentrations (5, 10, and 20wt%). Seven experimental resins were created and the degree of conversion, microhardness, solvent degradation and contact angle were assessed. Bioactive mineral precipitation induced by the experimental resins was evaluated through Raman spectroscopy and SEM-EDX. TEM showed a clear presence of TCN particles inside the tubular lumen and along the outer surfaces of the halloysite nanotubes. The degree of conversion, surface free energy, microhardness, and mineral deposition of polymers increased with higher amount of HNTs. Conversely, the higher the amount (20wt%) of TCN-loaded HNTs the lower the microhardness of the experimental resins. The incorporation of pure or TCN-loaded aluminosilicate-(halloysite) nanotubes into resin-based materials increase the bioactivity of such experimental restorative materials and promotes mineral deposition. Therefore, innovative resin-based materials containing functional halloysite-nanotube fillers may represent a valuable alternative for therapeutic minimally invasive treatments. Copyright © 2016 The Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Hydroelectric voltage generation based on water-filled single-walled carbon nanotubes.

PubMed

Yuan, Quanzi; Zhao, Ya-Pu

2009-05-13

A DFT/MD mutual iterative method was employed to give insights into the mechanism of voltage generation based on water-filled single-walled carbon nanotubes (SWCNTs). Our calculations showed that a constant voltage difference of several mV would generate between the two ends of a carbon nanotube, due to interactions between the water dipole chains and charge carriers in the tube. Our work validates this structure of a water-filled SWCNT as a promising candidate for a synthetic nanoscale power cell, as well as a practical nanopower harvesting device at the atomic level.

[Comparison study on adsorption of middle molecular substances with multiwalled carbon nanotubes and activated carbon].

PubMed

Li, Guifeng; Wan, Jianxin; Huang, Xiangqian; Zeng, Qiao; Tang, Jing

2011-08-01

In recent years, multi-walled carbon nanotubes (MWCTs) are very favorable to the adsorption of middle molecular substances in the hemoperfusion because of their multiporous structure, large surface area and high reactivity, which are beneficial to the excellent absorption properties. The purpose of this study was to study the MWCTs on the adsorption capacity of the middle molecular substances. Vitamin B12 (VB12) was selected as a model of the middle molecular substances. The morphologies of MWCTs and activated carbon from commercial "carbon kidney" were observed with scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The adsorption behavior of VB12 was compared to each other with UV-visible absorption spectra. The MWCTs formed a sophistaicate gap structure, and compared to the activated carbon, MWCTs had a larger surface area. By Langmuir equation and Freundlich equation fitting analysis, VB12 adsorption on MWCTs is fit for multi-molecular layer adsorption, and the adsorption type of activated carbon is more inclined to the model corresponding to Langmuir monolayer adsorption. The adsorption rate of MWCTs is faster than that of the activated carbon and the adsorption capacity is greater, which could be expected to become the new adsorbent in the hemoperfusion.

Molecular dynamics simulations of the orientation properties of cytochrome c on the surface of single-walled carbon nanotubes.

PubMed

Zhang, Bing; Xu, Jia; Mo, Shu-Fan; Yao, Jian-Xi; Dai, Song-Yuan

2016-12-01

Electron transfer between cytochrome c (Cytc) and electrodes can be influenced greatly by the orientation of protein on the surface of the electrodes. In the present study, different initial orientations of Cytc on the surface of five types of single-walled carbon nanotubes (SWNTs), with different diameters and chirality, were constructed. Properties of the orientations of proteins on the surface of these tubes were first investigated through molecular dynamics simulations. It was shown that variations in SWNT diameter do not significantly affect the orientation; however, the chirality of the SWNTs is crucial to the orientation of the heme embedded in Cytc, and the orientation of the protein can consequently be influenced by the heme orientation. A new electron pathway between Cytc and SWNT, which hopefully benefits electron transfer efficiency, has also been proposed. This study promises to provide theoretical guidance for the rational design of bio-sensors or bio-fuel cells by using Cytc-decorated carbon nanotube electrodes.

The missing link: does tunnelling nanotube-based supercellularity provide a new understanding of chronic and lifestyle diseases?

PubMed

Rustom, Amin

2016-06-01

Tunnelling nanotubes (TNTs) are increasingly recognized as central players in a multitude of cellular mechanisms and diseases. Although their existence and functions in animal organisms are still elusive, emerging evidence suggests that they are involved in developmental processes, tissue regeneration, viral infections or pathogen transfer, stem cell differentiation, immune responses as well as initiation and progression of neurodegenerative disorders and cancer (see Sisakhtnezhad & Khosravi 2015 Eur. J. Cell Biol. 94, 429-443. (doi:10.1016/j.ejcb.2015.06.010)). A broader field of vision, including their striking functional and structural resemblance with nanotube-mediated phenomena found throughout the phylogenetic tree, from plants down to bacteria, points to a universal, conserved and tightly regulated mechanism of cellular assemblies. Based on our initial definition of TNTs as open-ended channels mediating membrane continuity between connected cells (Rustom et al. 2004 Science 303, 1007-1010. (doi:10.1126/science.1093133)), it is suggested that animal tissues represent supercellular assemblies that-besides opening discrete communication pathways-balance diverse stress factors caused by pathological changes or fluctuating physiological and environmental conditions, such as oxidative stress or nutrient shortage. By combining current knowledge about nanotube formation, intercellular transfer and communication phenomena as well as associated molecular pathways, a model evolves, predicting that the linkage between reactive oxygen species, TNT-based supercellularity and the intercellular shuttling of materials will have significant impact on diverse body functions, such as cell survival, redox/metabolic homeostasis and mitochondrial heteroplasmy. It implies that TNTs are intimately linked to the physiological and pathological state of animal cells and represent a central joint element of diverse diseases, such as neurodegenerative disorders, diabetes or cancer. �

A room-temperature non-volatile CNT-based molecular memory cell

NASA Astrophysics Data System (ADS)

Ye, Senbin; Jing, Qingshen; Han, Ray P. S.

2013-04-01

Recent experiments with a carbon nanotube (CNT) system confirmed that the innertube can oscillate back-and-forth even under a room-temperature excitation. This demonstration of relative motion suggests that it is now feasible to build a CNT-based molecular memory cell (MC), and the key to bring the concept to reality is the precision control of the moving tube for sustained and reliable read/write (RW) operations. Here, we show that by using a 2-section outertube design, we are able to suitably recalibrate the system energetics and obtain the designed performance characteristics of a MC. Further, the resulting energy modification enables the MC to operate as a non-volatile memory element at room temperatures. Our paper explores a fundamental understanding of a MC and its response at the molecular level to roadmap a novel approach in memory technologies that can be harnessed to overcome the miniaturization limit and memory volatility in memory technologies.

Vacancy Mediated Mechanism of Nitrogen Substitution in Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Menon, Madhu; Sadanadan, Bindu; Rao, Apparao M.

2003-01-01

Nitrogen substitution reaction in a graphene sheet and carbon nanotubes of different diameter are investigated using the generalized tight-binding molecular dynamics method. The formation of a vacancy in curved graphene sheet or a carbon nanotube is found to cause a curvature dependent local reconstruction of the surface. Our simulations and analysis show that vacancy mediated N substitution (rather than N chemisorption) is favored on the surface of nanotubes with diameter larger than 8 nm. This predicted value of the critical minimum diameter for N incorporation is confirmed by experimental results presented.

Miniaturized pH Sensors Based on Zinc Oxide Nanotubes/Nanorods

PubMed Central

Fulati, Alimujiang; Ali, Syed M.Usman; Riaz, Muhammad; Amin, Gul; Nur, Omer; Willander, Magnus

2009-01-01

ZnO nanotubes and nanorods grown on gold thin film were used to create pH sensor devices. The developed ZnO nanotube and nanorod pH sensors display good reproducibility, repeatability and long-term stability and exhibit a pH-dependent electrochemical potential difference versus an Ag/AgCl reference electrode over a large dynamic pH range. We found the ZnO nanotubes provide sensitivity as high as twice that of the ZnO nanorods, which can be ascribed to the fact that small dimensional ZnO nanotubes have a higher level of surface and subsurface oxygen vacancies and provide a larger effective surface area with higher surface-to-volume ratio as compared to ZnO nanorods, thus affording the ZnO nanotube pH sensor a higher sensitivity. Experimental results indicate ZnO nanotubes can be used in pH sensor applications with improved performance. Moreover, the ZnO nanotube arrays may find potential application as a novel material for measurements of intracellular biochemical species within single living cells. PMID:22291545

Performance of Nanotube-Based Ceramic Composites: Modeling and Experiment

NASA Technical Reports Server (NTRS)

Curtin, W. A.; Sheldon, B. W.; Xu, J.

2004-01-01

The excellent mechanical properties of carbon-nanotubes are driving research into the creation of new strong, tough nanocomposite systems. In this program, our initial work presented the first evidence of toughening mechanisms operating in carbon-nanotube- reinforced ceramic composites using a highly-ordered array of parallel multiwall carbon-nanotubes (CNTs) in an alumina matrix. Nanoindentation introduced controlled cracks and the damage was examined by SEM. These nanocomposites exhibit the three hallmarks of toughening in micron-scale fiber composites: crack deflection at the CNT/matrix interface; crack bridging by CNTs; and CNT pullout on the fracture surfaces. Furthermore, for certain geometries a new mechanism of nanotube collapse in shear bands was found, suggesting that these materials can have multiaxial damage tolerance. The quantitative indentation data and computational models were used to determine the multiwall CNT axial Young's modulus as 200-570 GPa, depending on the nanotube geometry and quality.

EDITORIAL: Focus on Carbon Nanotubes

NASA Astrophysics Data System (ADS)

2003-09-01

The study of carbon nanotubes, since their discovery by Iijima in 1991, has become a full research field with significant contributions from all areas of research in solid-state and molecular physics and also from chemistry. This Focus Issue in New Journal of Physics reflects this active research, and presents articles detailing significant advances in the production of carbon nanotubes, the study of their mechanical and vibrational properties, electronic properties and optical transitions, and electrical and transport properties. Fundamental research, both theoretical and experimental, represents part of this progress. The potential applications of nanotubes will rely on the progress made in understanding their fundamental physics and chemistry, as presented here. We believe this Focus Issue will be an excellent guide for both beginners and experts in the research field of carbon nanotubes. It has been a great pleasure to edit the many excellent contributions from Europe, Japan, and the US, as well from a number of other countries, and to witness the remarkable effort put into the manuscripts by the contributors. We thank all the authors and referees involved in the process. In particular, we would like to express our gratitude to Alexander Bradshaw, who invited us put together this Focus Issue, and to Tim Smith and the New Journal of Physics staff for their extremely efficient handling of the manuscripts. Focus on Carbon Nanotubes Contents <;A article="1367-2630/5/1/117">Transport theory of carbon nanotube Y junctions R Egger, B Trauzettel, S Chen and F Siano The tubular conical helix of graphitic boron nitride F F Xu, Y Bando and D Golberg Formation pathways for single-wall carbon nanotube multiterminal junctions Inna Ponomareva, Leonid A Chernozatonskii, Antonis N Andriotis and Madhu Menon Synthesis and manipulation of carbon nanotubes J W Seo, E Couteau

A study on carbon nanotube bridge as a electromechanical memory device

NASA Astrophysics Data System (ADS)

Kang, Jeong Won; Ha Lee, Jun; Joo Lee, Hoong; Hwang, Ho Jung

2005-04-01

A nanoelectromechanical (NEM) nanotube random access memory (NRAM) device based on carbon nanotube (CNT) was investigated using atomistic simulations. For the CNT-based NEM memory, the mechanical properties of the CNT-bridge and van der Waals interactions between the CNT-bridge and substrate were very important. The critical amplitude of the CNT-bridge was 16% of the length of the CNT-bridge. As molecular dynamics time increased, the CNT-bridge went to the steady state under the electrostatic force with the damping of the potential and the kinetic energies of the CNT-bridge. The interatomic interaction between the CNT-bridge and substrate, value of the CNT-bridge slack, and damping rate of the CNT-bridge were very important for the operation of the NEM memory device as a nonvolatile memory.

Redox responsive nanotubes from organometallic polymers by template assisted layer by layer fabrication

NASA Astrophysics Data System (ADS)

Song, Jing; Jańczewski, Dominik; Guo, Yuanyuan; Xu, Jianwei; Vancso, G. Julius

2013-11-01

Redox responsive nanotubes were fabricated by the template assisted layer-by-layer (LbL) assembly method and employed as platforms for molecular payload release. Positively and negatively charged organometallic poly(ferrocenylsilane)s (PFS) were used to construct the nanotubes, in combination with other polyions. During fabrication, multilayers of these polyions were deposited onto the inner pores of template porous membranes, followed by subsequent removal of the template. Anodized porous alumina and track-etched polycarbonate membranes were used as templates. The morphology, electrochemistry, composition and other properties of the obtained tubular structure were characterized by fluorescence microscopy, scanning (SEM) and transmission electron microscopy (TEM) and energy-dispersive X-ray (EDX) spectroscopy. Composite nanotubes, consisting of poly(acrylic acid) anions with PFS+ and nanoparticles including fluorophore labelled dextran and decorated quantum dots, with PFS polyelectrolytes were also fabricated, broadening the scope of the structures. Cyclic voltammograms of PFS containing nanotubes showed similar redox responsive behaviour to thin LbL assembled films. Redox triggered release of labelled macromolecules from these tubular structures demonstrated application potential in controlled molecular delivery.Redox responsive nanotubes were fabricated by the template assisted layer-by-layer (LbL) assembly method and employed as platforms for molecular payload release. Positively and negatively charged organometallic poly(ferrocenylsilane)s (PFS) were used to construct the nanotubes, in combination with other polyions. During fabrication, multilayers of these polyions were deposited onto the inner pores of template porous membranes, followed by subsequent removal of the template. Anodized porous alumina and track-etched polycarbonate membranes were used as templates. The morphology, electrochemistry, composition and other properties of the obtained tubular

Computational Nanotechnology Molecular Electronics, Materials and Machines

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Biegel, Bryan A. (Technical Monitor)

2002-01-01

This presentation covers research being performed on computational nanotechnology, carbon nanotubes and fullerenes at the NASA Ames Research Center. Topics cover include: nanomechanics of nanomaterials, nanotubes and composite materials, molecular electronics with nanotube junctions, kinky chemistry, and nanotechnology for solid-state quantum computers using fullerenes.

DNA nanotubes for NMR structure determination of membrane proteins.

PubMed

Bellot, Gaëtan; McClintock, Mark A; Chou, James J; Shih, William M

2013-04-01

Finding a way to determine the structures of integral membrane proteins using solution nuclear magnetic resonance (NMR) spectroscopy has proved to be challenging. A residual-dipolar-coupling-based refinement approach can be used to resolve the structure of membrane proteins up to 40 kDa in size, but to do this you need a weak-alignment medium that is detergent-resistant and it has thus far been difficult to obtain such a medium suitable for weak alignment of membrane proteins. We describe here a protocol for robust, large-scale synthesis of detergent-resistant DNA nanotubes that can be assembled into dilute liquid crystals for application as weak-alignment media in solution NMR structure determination of membrane proteins in detergent micelles. The DNA nanotubes are heterodimers of 400-nm-long six-helix bundles, each self-assembled from a M13-based p7308 scaffold strand and >170 short oligonucleotide staple strands. Compatibility with proteins bearing considerable positive charge as well as modulation of molecular alignment, toward collection of linearly independent restraints, can be introduced by reducing the negative charge of DNA nanotubes using counter ions and small DNA-binding molecules. This detergent-resistant liquid-crystal medium offers a number of properties conducive for membrane protein alignment, including high-yield production, thermal stability, buffer compatibility and structural programmability. Production of sufficient nanotubes for four or five NMR experiments can be completed in 1 week by a single individual.

Hysteresis Compensation of Piezoresistive Carbon Nanotube/Polydimethylsiloxane Composite-Based Force Sensors

PubMed Central

Kim, Ji-Sik; Kim, Gi-Woo

2017-01-01

This paper provides a preliminary study on the hysteresis compensation of a piezoresistive silicon-based polymer composite, poly(dimethylsiloxane) dispersed with carbon nanotubes (CNTs), to demonstrate its feasibility as a conductive composite (i.e., a force-sensitive resistor) for force sensors. In this study, the potential use of the nanotube/polydimethylsiloxane (CNT/PDMS) as a force sensor is evaluated for the first time. The experimental results show that the electrical resistance of the CNT/PDMS composite changes in response to sinusoidal loading and static compressive load. The compensated output based on the Duhem hysteresis model shows a linear relationship. This simple hysteresis model can compensate for the nonlinear frequency-dependent hysteresis phenomenon when a dynamic sinusoidal force input is applied. PMID:28125046

Cavity-enhanced Raman microscopy of individual carbon nanotubes

PubMed Central

Hümmer, Thomas; Noe, Jonathan; Hofmann, Matthias S.; Hänsch, Theodor W.; Högele, Alexander; Hunger, David

2016-01-01

Raman spectroscopy reveals chemically specific information and provides label-free insight into the molecular world. However, the signals are intrinsically weak and call for enhancement techniques. Here, we demonstrate Purcell enhancement of Raman scattering in a tunable high-finesse microcavity, and utilize it for molecular diagnostics by combined Raman and absorption imaging. Studying individual single-wall carbon nanotubes, we identify crucial structural parameters such as nanotube radius, electronic structure and extinction cross-section. We observe a 320-times enhanced Raman scattering spectral density and an effective Purcell factor of 6.2, together with a collection efficiency of 60%. Potential for significantly higher enhancement, quantitative signals, inherent spectral filtering and absence of intrinsic background in cavity-vacuum stimulated Raman scattering render the technique a promising tool for molecular imaging. Furthermore, cavity-enhanced Raman transitions involving localized excitons could potentially be used for gaining quantum control over nanomechanical motion and open a route for molecular cavity optomechanics. PMID:27402165

Determination of multi-walled carbon nanotube bioaccumulation in earthworms measured by a microwave-based detection technique

EPA Science Inventory

Reliable quantification techniques for carbon nanotubes (CNTs) are limited. In this study, a new procedure was developed for quantifying multi-walled carbon nanotubes (MWNTs) in earthworms (Eisenia fetida) based on freeze drying and microwave-induced heating. Specifically, earthw...

Highly selective and active CO2 reduction electrocatalysts based on cobalt phthalocyanine/carbon nanotube hybrid structures

PubMed Central

Zhang, Xing; Wu, Zishan; Zhang, Xiao; Li, Liewu; Li, Yanyan; Xu, Haomin; Li, Xiaoxiao; Yu, Xiaolu; Zhang, Zisheng; Liang, Yongye; Wang, Hailiang

2017-01-01

Electrochemical reduction of carbon dioxide with renewable energy is a sustainable way of producing carbon-neutral fuels. However, developing active, selective and stable electrocatalysts is challenging and entails material structure design and tailoring across a range of length scales. Here we report a cobalt-phthalocyanine-based high-performance carbon dioxide reduction electrocatalyst material developed with a combined nanoscale and molecular approach. On the nanoscale, cobalt phthalocyanine (CoPc) molecules are uniformly anchored on carbon nanotubes to afford substantially increased current density, improved selectivity for carbon monoxide, and enhanced durability. On the molecular level, the catalytic performance is further enhanced by introducing cyano groups to the CoPc molecule. The resulting hybrid catalyst exhibits >95% Faradaic efficiency for carbon monoxide production in a wide potential range and extraordinary catalytic activity with a current density of 15.0 mA cm−2 and a turnover frequency of 4.1 s−1 at the overpotential of 0.52 V in a near-neutral aqueous solution. PMID:28272403

On the vibrational characteristics of single- and double-walled carbon nanotubes containing ice nanotube in aqueous environment

NASA Astrophysics Data System (ADS)

Ansari, R.; Ajori, S.; Ameri, A.

2015-10-01

The properties and behavior of carbon nanotubes (CNTs) in aqueous environment due to their considerable potential applications in nanobiotechnology and designing nanobiosensors have attracted the attention of researchers. In this study, molecular dynamics simulations are carried out to investigate the vibrational characteristics of single- and double-walled CNTs containing ice nanotubes (a new phase of ice) in vacuum and aqueous environments. The results demonstrate that formation of ice nanotubes inside the CNTs reduces the natural frequency of pure CNTs. Moreover, it is demonstrated that increasing the number of walls considerably reduces the sensitivity of frequency to the presence of ice nanotube inside CNT. Additionally, it is shown that increasing the length decreases the effect of ice nanotube on reducing the frequency. The calculation of natural frequency of CNTs in aqueous media demonstrates that the interaction of CNTs with water molecules considerably reduces the natural frequency up to 50 %. Finally, it is demonstrated that in the case of CNTs with one free end in aqueous environment, the CNT does not vibrate in its first mode, and its frequency is between the frequencies of first and second modes of vibration.

Peptide and protein-based nanotubes for nanobiotechnology.

PubMed

Petrov, Anna; Audette, Gerald F

2012-01-01

The development of biologically relevant nanosystems such as biomolecular probes and sensors requires systems that effectively interface specific biochemical environments with abiotic architectures. The most widely studied nanomaterial, carbon nanotubes, has proven challenging in their adaptation for biomedical applications despite their numerous advantageous physical and electrochemical properties. On the other hand, development of bionanosystems through adaptation of existing biological systems has several advantages including their adaptability through modern recombinant DNA strategies. Indeed, the use of peptides, proteins and protein assemblies as nanotubes, scaffolds, and nanowires has shown much promise as a bottom-up approach to the development of novel bionanosystems. We highlight several unique peptide and protein systems that generate protein nanotubes (PNTs) that are being explored for the development of biosensors, probes, bionanowires, and drug delivery systems. Copyright © 2012 Wiley Periodicals, Inc.

Molecularly imprinted polymers based stir bar sorptive extraction for determination of cefaclor and cefalexin in environmental water.

PubMed

Peng, Jun; Liu, Donghao; Shi, Tian; Tian, Huairu; Hui, Xuanhong; He, Hua

2017-07-01

Although stir bar sportive extraction was thought to be a highly efficiency and simple pretreatment approach, its wide application was limited by low selectivity, short service life, and relatively high cost. In order to improve the performance of the stir bar, molecular imprinted polymers and magnetic carbon nanotubes were combined in the present study. In addition, two monomers were utilized to intensify the selectivity of molecularly imprinted polymers. Fourier transform infrared spectroscopy, scanning electron microscopy, and selectivity experiments showed that the molecularly imprinted polymeric stir bar was successfully prepared. Then micro-extraction based on the obtained stir bar was coupled with HPLC for determination of trace cefaclor and cefalexin in environmental water. This approach had the advantages of stir bar sportive extraction, high selectivity of molecular imprinted polymers, and high sorption efficiency of carbon nanotubes. To utilize this pretreatment approach, pH, extraction time, stirring speed, elution solvent, and elution time were optimized. The LOD and LOQ of cefaclor were found to be 3.5 ng · mL -1 and 12.0 ng · mL -1 , respectively; the LOD and LOQ of cefalexin were found to be 3.0 ng · mL -1 and 10.0 ng · mL -1 , respectively. The recoveries of cefaclor and cefalexin were 86.5 ~ 98.6%. The within-run precision and between-run precision were acceptable (relative standard deviation <7%). Even when utilized in more than 14 cycles, the performance of the stir bar did not decrease dramatically. This demonstrated that the molecularly imprinted polymeric stir bar based micro-extraction was a convenient, efficient, low-cost, and a specific method for enrichment of cefaclor and cefalexin in environmental samples.

Diameter-dependent wetting of tungsten disulfide nanotubes

PubMed Central

Goldbart, Ohad; Cohen, Sidney R.; Kaplan-Ashiri, Ifat; Glazyrina, Polina; Wagner, H. Daniel; Enyashin, Andrey; Tenne, Reshef

2016-01-01

The simple process of a liquid wetting a solid surface is controlled by a plethora of factors—surface texture, liquid droplet size and shape, energetics of both liquid and solid surfaces, as well as their interface. Studying these events at the nanoscale provides insights into the molecular basis of wetting. Nanotube wetting studies are particularly challenging due to their unique shape and small size. Nonetheless, the success of nanotubes, particularly inorganic ones, as fillers in composite materials makes it essential to understand how common liquids wet them. Here, we present a comprehensive wetting study of individual tungsten disulfide nanotubes by water. We reveal the nature of interaction at the inert outer wall and show that remarkably high wetting forces are attained on small, open-ended nanotubes due to capillary aspiration into the hollow core. This study provides a theoretical and experimental paradigm for this intricate problem. PMID:27856759

Effects of functionalization of carbon nanotubes on their dispersion in an ethylene glycol-water binary mixture--a molecular dynamics and ONIOM investigation.

PubMed

Balamurugan, Kanagasabai; Baskar, Prathab; Kumar, Ravva Mahesh; Das, Sumitesh; Subramanian, Venkatesan

2014-11-28

The present work utilizes classical molecular dynamics simulations to investigate the covalent functionalization of carbon nanotubes (CNTs) and their interaction with ethylene glycol (EG) and water molecules. The MD simulation reveals the dispersion of functionalized carbon nanotubes and the prevention of aggregation in aqueous medium. Further, residue-wise radial distribution function (RRDF) and atomic radial distribution function (ARDF) calculations illustrate the extent of interaction of -OH and -COOH functionalized CNTs with water molecules and the non-functionalized CNT surface with EG. As the presence of the number of functionalized nanotubes increases, enhancement in the propensity for the interaction with water molecules can be observed. However, the same trend decreases for the interaction of EG molecules. In addition, the ONIOM (M06-2X/6-31+G**:AM1) calculations have also been carried out on model systems to quantitatively determine the interaction energy (IE). It is found from these calculations that the relative enhancement in the interaction of water molecules with functionalized CNTs is highly favorable when compared to the interaction of EG.

Photodetection and Photoswitch Based On Polarized Optical Response of Macroscopically Aligned Carbon Nanotubes.

PubMed

Zhang, Ling; Wu, Yang; Deng, Lei; Zhou, Yi; Liu, Changhong; Fan, Shoushan

2016-10-12

Light polarization is extensively applied in optical detection, industry processing and telecommunication. Although aligned carbon nanotube naturally suppresses the transmittance of light polarized parallel to its axial direction, there is little application regarding the photodetection of carbon nanotube based on this anisotropic interaction with linearly polarized light. Here, we report a photodetection device realized by aligned carbon nanotube. Because of the different absorption behavior of polarized light with respect to polarization angles, such device delivers an explicit response to specific light wavelength regardless of its intensity. Furthermore, combining both experimental and mathematical analysis, we found that the light absorption of different wavelength causes characteristic thermoelectric voltage generation, which makes aligned carbon nanotube promising in optical detection. This work can also be utilized directly in developing new types of photoswitch that features a broad spectrum application from near-ultraviolet to intermediate infrared with easy integration into practical electric devices, for instance, a "wavelength lock".

Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes

NASA Astrophysics Data System (ADS)

Ng, T. Y.; Yeak, S. H.; Liew, K. M.

2008-02-01

A multiscale technique is developed that couples empirical molecular dynamics (MD) and ab initio density functional theory (DFT). An overlap handshaking region between the empirical MD and ab initio DFT regions is formulated and the interaction forces between the carbon atoms are calculated based on the second-generation reactive empirical bond order potential, the long-range Lennard-Jones potential as well as the quantum-mechanical DFT derived forces. A density of point algorithm is also developed to track all interatomic distances in the system, and to activate and establish the DFT and handshaking regions. Through parallel computing, this multiscale method is used here to study the dynamic behavior of single-walled carbon nanotubes (SWCNTs) under asymmetrical axial compression. The detection of sideways buckling due to the asymmetrical axial compression is reported and discussed. It is noted from this study on SWCNTs that the MD results may be stiffer compared to those with electron density considerations, i.e. first-principle ab initio methods.

Carbon nanotube-based structural health monitoring for fiber reinforced composite materials

NASA Astrophysics Data System (ADS)

Liu, Hao; Liu, Kan; Mardirossian, Aris; Heider, Dirk; Thostenson, Erik

2017-04-01

In fiber reinforced composite materials, the modes of damage accumulation, ranging from microlevel to macro-level (matrix cracks development, fiber breakage, fiber-matrix de-bonding, delamination, etc.), are complex and hard to be detected through conventional non-destructive evaluation methods. Therefore, in order to assure the outstanding structural performance and high durability of the composites, there has been an urgent need for the design and fabrication smart composites with self-damage sensing capabilities. In recent years, the macroscopic forms of carbon nanotube materials have been maturely investigated, which provides the opportunity for structural health monitoring based on the carbon nanotubes that are integrated in the inter-laminar areas of advanced fiber composites. Here in this research, advanced fiber composites embedded with laminated carbon nanotube layers are manufactured for damage detection due to the relevant spatial electrical property changes once damage occurs. The mechanical-electrical coupling response is recorded and analyzed during impact test. The design and manufacturing of integrating the carbon nanotubes intensely affect the detecting sensitivity and repeatability of the integrated multifunctional sensors. The ultimate goal of the reported work is to develop a novel structural health monitoring method with the capability of reporting information on the damage state in a real-time way.

Molecular dynamic simulation of thermite reaction of Al nanosphere/Fe2O3 nanotube

NASA Astrophysics Data System (ADS)

Zhu, Zhi-Yang; Ma, Bo; Tang, Cui-Ming; Cheng, Xin-Lu

2016-01-01

The letter presents thermite reactions of Al/Fe2O3 nanothermites simulated by using molecular dynamic method in combination with ReaxFF. The variations in chemical bonds are measured to elaborate reaction process and characterize ignition performance. It is found that the longer interval is, the higher ignition temperature and the longer ignition delay system has. Additionally, the heating rate has much effect on ignition temperature. Under the temperature of 1450 K, oxygen is directly released from hematite nanotube, thermite reaction is deemed as a multiphase process. And, release energy of System2 is about 3.96 kJ/g. However, much energy rises from alloy reaction. Thermite reactions do not follow the theoretical equation, but are a complicated process.

Multiscale stochastic simulations for tensile testing of nanotube-based macroscopic cables.

PubMed

Pugno, Nicola M; Bosia, Federico; Carpinteri, Alberto

2008-08-01

Thousands of multiscale stochastic simulations are carried out in order to perform the first in-silico tensile tests of carbon nanotube (CNT)-based macroscopic cables with varying length. The longest treated cable is the space-elevator megacable but more realistic shorter cables are also considered in this bottom-up investigation. Different sizes, shapes, and concentrations of defects are simulated, resulting in cable macrostrengths not larger than approximately 10 GPa, which is much smaller than the theoretical nanotube strength (approximately 100 GPa). No best-fit parameters are present in the multiscale simulations: the input at level 1 is directly estimated from nanotensile tests of CNTs, whereas its output is considered as the input for the level 2, and so on up to level 5, corresponding to the megacable. Thus, five hierarchical levels are used to span lengths from that of a single nanotube (approximately 100 nm) to that of the space-elevator megacable (approximately 100 Mm).

Membranes with functionalized carbon nanotube pores for selective transport

DOEpatents

Bakajin, Olgica; Noy, Aleksandr; Fornasiero, Francesco; Park, Hyung Gyu; Holt, Jason K; Kim, Sangil

2015-01-27

Provided herein composition and methods for nanoporous membranes comprising single walled, double walled, or multi-walled carbon nanotubes embedded in a matrix material. Average pore size of the carbon nanotube can be 6 nm or less. These membranes are a robust platform for the study of confined molecular transport, with applications in liquid and gas separations and chemical sensing including desalination, dialysis, and fabric formation.

Analysis of the mechanical behavior of single wall carbon nanotubes by a modified molecular structural mechanics model incorporating an advanced chemical force field

NASA Astrophysics Data System (ADS)

Eberhardt, Oliver; Wallmersperger, Thomas

2018-03-01

The outstanding properties of carbon nanotubes (CNTs) keep attracting the attention of researchers from different fields. CNTs are promising candidates for applications e.g. in lightweight construction but also in electronics, medicine and many more. The basis for the realization of the manifold applications is a detailed knowledge of the material properties of the carbon nanotubes. In particular for applications in lightweight constructions or in composites, the knowledge of the mechanical behavior of the CNTs is of vital interest. Hence, a lot of effort is put into the experimental and theoretical determination of the mechanical material properties of CNTs. Due to their small size, special techniques have to be applied. In this research, a modified molecular structural mechanics model for the numerical determination of the mechanical behavior of carbon nanotubes is presented. It uses an advanced approach for the geometrical representation of the CNT structure while the covalent bonds in the CNTs are represented by beam elements. Furthermore, the model is specifically designed to overcome major drawbacks in existing molecular structural mechanics models. This includes energetic consistency with the underlying chemical force field. The model is developed further to enable the application of a more advanced chemical force field representation. The developed model is able to predict, inter alia, the lateral and radial stiffness properties of the CNTs. The results for the lateral stiffness are given and discussed in order to emphasize the progress made with the presented approach.

Fabrication and flow characterization of vertically aligned carbon-nanotube/polymer membranes

NASA Astrophysics Data System (ADS)

Castellano, Richard; Meshot, Eric; Fornasiero, Francesco; Shan, Jerry

2017-11-01

Membranes with well-controlled nanopores are of interest for applications as diverse as chemical separations, water purification, and ``green'' power generation. In particular, membranes incorporating carbon nanotubes (CNTs) as through-pores have been shown to pass fluids at rates orders-of-magnitude faster than predicted by continuum theory. However, cost-effective and scalable solutions for fabricating such membranes are still an area of research. We describe a solution-based fabrication technique for creating polymer composite membranes from bulk nanotubes using electric-field alignment and electrophoretic concentration. We then focus on flow characterization of membranes with single-wall nanotube (SWNT) pores. We demonstrate membrane quality by size-exclusion testing and showing that the flowrate of different gasses scales as the square root of molecular weight. The gas flowrates and moisture-vapor-transmission rates are compared with theoretical predictions and with composite membranes -fabricated from CVD-grown SWNT arrays. Funded by DTRA Grant BA12PHM123.

Thermal ablation therapeutics based on CNx multi-walled nanotubes

PubMed Central

Torti, Suzy V; Byrne, Fiona; Whelan, Orla; Levi, Nicole; Ucer, Burak; Schmid, Michael; Torti, Frank M; Akman, Steven; Liu, Jiwen; Ajayan, Pulickel M; Nalamasu, Omkaram; Carroll, David L

2007-01-01

We demonstrate that nitrogen doped, multi-walled carbon nanotubes (CNx-MWNT) result in photo-ablative destruction of kidney cancer cells when excited by near infrared (NIR) irradiation. Further, we show that effective heat transduction and cellular cytotoxicity depends on nanotube length: effective NIR coupling occurs at nanotube lengths that exceed half the wavelength of the stimulating radiation, as predicted in classical antenna theory. We also demonstrate that this radiation heats the nanotubes through induction processes, resulting in significant heat transfer to surrounding media and cell killing at extraordinarily small radiation doses. This cell death was attributed directly to photothermal effect generated within the culture, since neither the infrared irradiation itself nor the CNx-MWNT were toxic to the cells. PMID:18203437

Sorptive Activity and Hydrophobic Behavior of Aerogels Based on Reduced Graphene Oxide and Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Sultanov, F.; Bakbolat, B.; Daulbaev, Ch.; Urazgalieva, A.; Azizov, Z.; Mansurov, Z.; Tulepov, M.; Pei, S. S.

2017-07-01

A study has been made of the possibility of obtaining three-dimensional porous aerogel structures based on reduced graphene oxide and carbon nanotubes. Carbon nanotubes in the structure of the finished aerogel based on reduced graphene oxide were grown by thermal decomposition of ferrocene into cyclopentadienyl and iron ions which served as the source of carbon and a catalyst respectively. The obtained composite aerogels exhibit high sorptive activity for organic liquids of different densities.

Migration of carbon nanotubes from liquid phase to vapor phase in the refrigerant-based nanofluid pool boiling

PubMed Central

2011-01-01

The migration characteristics of carbon nanotubes from liquid phase to vapor phase in the refrigerant-based nanofluid pool boiling were investigated experimentally. Four types of carbon nanotubes with the outside diameters from 15 to 80 nm and the lengths from 1.5 to 10 μm were used in the experiments. The refrigerants include R113, R141b and n-pentane. The oil concentration is from 0 to 10 wt.%, the heat flux is from 10 to 100 kW·m-2, and the initial liquid-level height is from 1.3 to 3.4 cm. The experimental results indicate that the migration ratio of carbon nanotube increases with the increase of the outside diameter or the length of carbon nanotube. For the fixed type of carbon nanotube, the migration ratio decreases with the increase of the oil concentration or the heat flux, and increases with the increase of the initial liquid-level height. The migration ratio of carbon nanotube increases with the decrease of dynamic viscosity of refrigerant or the increase of liquid phase density of refrigerant. A model for predicting the migration ratio of carbon nanotubes in the refrigerant-based nanofluid pool boiling is proposed, and the predictions agree with 92% of the experimental data within a deviation of ±20%. PMID:21711730

Carbon nanotube-based three-dimensional monolithic optoelectronic integrated system

NASA Astrophysics Data System (ADS)

Liu, Yang; Wang, Sheng; Liu, Huaping; Peng, Lian-Mao

2017-06-01

Single material-based monolithic optoelectronic integration with complementary metal oxide semiconductor-compatible signal processing circuits is one of the most pursued approaches in the post-Moore era to realize rapid data communication and functional diversification in a limited three-dimensional space. Here, we report an electrically driven carbon nanotube-based on-chip three-dimensional optoelectronic integrated circuit. We demonstrate that photovoltaic receivers, electrically driven transmitters and on-chip electronic circuits can all be fabricated using carbon nanotubes via a complementary metal oxide semiconductor-compatible low-temperature process, providing a seamless integration platform for realizing monolithic three-dimensional optoelectronic integrated circuits with diversified functionality such as the heterogeneous AND gates. These circuits can be vertically scaled down to sub-30 nm and operates in photovoltaic mode at room temperature. Parallel optical communication between functional layers, for example, bottom-layer digital circuits and top-layer memory, has been demonstrated by mapping data using a 2 × 2 transmitter/receiver array, which could be extended as the next generation energy-efficient signal processing paradigm.

High Coverages of Hydrogen on a (10,0) Carbon Nanotube

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Arnold, James (Technical Monitor)

2001-01-01

The binding energy of H to a (10,0) carbon nanotube is calculated at 24, 50, and 100% coverage. Several different bonding configurations are considered for the 50% coverage case. Using the ONIOM (our own n-layered integrated molecular orbital and molecular mechanics) approach, the average C-H bond energy for the most stable 50% coverage and for the 100% coverage are 57.3 and 38.6 kcal/mol, respectively. Considering the size of the bond energy of H2, these values suggest that it will be difficult to achieve 100% atomic H coverage on a (10,0) nanotube.

Growth of carbon nanotubes by Fe-catalyzed chemical vapor processes on silicon-based substrates

NASA Astrophysics Data System (ADS)

Angelucci, Renato; Rizzoli, Rita; Vinciguerra, Vincenzo; Fortuna Bevilacqua, Maria; Guerri, Sergio; Corticelli, Franco; Passini, Mara

2007-03-01

In this paper, a site-selective catalytic chemical vapor deposition synthesis of carbon nanotubes on silicon-based substrates has been developed in order to get horizontally oriented nanotubes for field effect transistors and other electronic devices. Properly micro-fabricated silicon oxide and polysilicon structures have been used as substrates. Iron nanoparticles have been obtained both from a thin Fe film evaporated by e-gun and from iron nitrate solutions accurately dispersed on the substrates. Single-walled nanotubes with diameters as small as 1 nm, bridging polysilicon and silicon dioxide “pillars”, have been grown. The morphology and structure of CNTs have been characterized by SEM, AFM and Raman spectroscopy.

Size-dependent bending modulus of nanotubes induced by the imperfect boundary conditions

PubMed Central

Zhang, Jin

2016-01-01

The size-dependent bending modulus of nanotubes, which was widely observed in most existing three-point bending experiments [e.g., J. Phys. Chem. B 117, 4618–4625 (2013)], has been tacitly assumed to originate from the shear effect. In this paper, taking boron nitride nanotubes as an example, we directly measured the shear effect by molecular dynamics (MD) simulations and found that the shear effect is not the major factor responsible for the observed size-dependent bending modulus of nanotubes. To further explain the size-dependence phenomenon, we abandoned the assumption of perfect boundary conditions (BCs) utilized in the aforementioned experiments and studied the influence of the BCs on the bending modulus of nanotubes based on MD simulations. The results show that the imperfect BCs also make the bending modulus of nanotubes size-dependent. Moreover, the size-dependence phenomenon induced by the imperfect BCs is much more significant than that induced by the shear effect, which suggests that the imperfect BC is a possible physical origin that leads to the strong size-dependence of the bending modulus found in the aforementioned experiments. To capture the physics behind the MD simulation results, a beam model with the general BCs is proposed and found to fit the experimental data very well. PMID:27941866

Preparation of Mesoporous Ceramics from Polymer Nanotubes

NASA Astrophysics Data System (ADS)

Chen, Dian; Park, Soojin; Chen, Jiun-Tai; Redston, Emily; Russell, Thomas

2009-03-01

Poly(styrene-b-4-vinylpyridine) (PS-b-P4VP) nanotubes were prepared by placing polymer solution into the cylindrical nanopores of an anodic aluminum oxide (AAO) membrane. The PS-b-P4VP nanotubes within the AAO membranes were exposed to tetrahydrofuran vapor to produce uniform spherical micelles along the tube. The tubes were removed from the membranes, then suspended in ethylene glycol, a preferential solvent for P4VP. At 95^ oC, near the glass transition temperature (Tg) of PS, nanotubes with uniform nanopores were obtained by a reconstruction of the nanotubes. As the temperature was increased, mesoporous polymer structures were obtained. Tetraethyl orthosilicate or titanium tetraethoxide, ceramic precursors, were introduced into the 4VP microdomains. After exposure to an oxygen plasma or high temperature, the copolymer was removed and the precursor converted to a mesoporous ceramic. This process offers a simple route for the fabrication of tunable mesoporous ceramic or metallic structures by changing molecular weight of copolymers.

Restrained Proton Indicator in Combined Quantum-Mechanics/Molecular-Mechanics Dynamics Simulations of Proton Transfer through a Carbon Nanotube.

PubMed

Duster, Adam W; Lin, Hai

2017-09-14

Recently, a collective variable "proton indicator" was purposed for tracking an excess proton solvated in bulk water in molecular dynamics simulations. In this work, we demonstrate the feasibility of utilizing the position of this proton indicator as a reaction coordinate to model an excess proton migrating through a hydrophobic carbon nanotube in combined quantum-mechanics/molecular-mechanics simulations. Our results indicate that applying a harmonic restraint to the proton indicator in the bulk solvent near the nanotube pore entrance leads to the recruitment of water molecules into the pore. This is consistent with an earlier study that employed a multistate empirical valence bond potential and a different representation (center of excess charge) of the proton. We attribute this water recruitment to the delocalized nature of the solvated proton, which prefers to be in high-dielectric bulk solvent. While water recruitment into the pore is considered an artifact in the present simulations (because of the artificially imposed restraint on the proton), if the proton were naturally restrained, it could assist in building water wires prior to proton transfer through the pore. The potential of mean force for a proton translocation through the water-filled pore was computed by umbrella sampling, where the bias potentials were applied to the proton indicator. The free energy curve and barrier heights agree reasonably with those in the literature. The results suggest that the proton indicator can be used as a reaction coordinate in simulations of proton transport in confined environments.

Mechanical and Electrical Properties of Organogels with Multiwall Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Moniruzzaman, Mohammad; Winey, Karen

2008-03-01

Organogels are fascinating thermally reversible viscoelastic materials that are comprised of an organic liquid and low concentrations (typically <2 wt %) of low molecular mass organic gelators. We have fabricated the first organogel/carbon nanotube composites using 12-hydroxystearic acid (HSA) as the gelator molecule and pristine and carboxylated multi-wall carbon nanotubes as the nanofillers and 1,2-dichlorobenzene as the organic solvent. We have achieved significant improvements in the mechanical and electrical properties of organogels by incorporating these carbon nanotubes. For example, the linear viscoelastic regime of the HSA organogel, an indicator of the strength of the gel, extends by a factor of 4 with the incorporation of 0.2 wt% of the carboxylated nanotubes. Also, the carbon nanotubes (specially the pristine tubes) improve the electrical conductivity of the organogels, e.g. six orders of magnitude enhancement in electrical conductivity with 0.2 wt% of pristine tubes. Differential scanning calorimetry experiments indicate that the nanotubes do not affect the thermoreversibility of the organogels.

Rotating carbon nanotube membrane filter for water desalination

NASA Astrophysics Data System (ADS)

Tu, Qingsong; Yang, Qiang; Wang, Hualin; Li, Shaofan

2016-05-01

We have designed a porous nanofluidic desalination device, a rotating carbon nanotube membrane filter (RCNT-MF), for the reverse osmosis desalination that can turn salt water into fresh water. The concept as well as design strategy of RCNT-MF is modeled, and demonstrated by using molecular dynamics simulation. It has been shown that the RCNT-MF device may significantly improve desalination efficiency by combining the centrifugal force propelled reverse osmosis process and the porous CNT-based fine scale selective separation technology.

Rotating carbon nanotube membrane filter for water desalination

PubMed Central

Tu, Qingsong; Yang, Qiang; Wang, Hualin; Li, Shaofan

2016-01-01

We have designed a porous nanofluidic desalination device, a rotating carbon nanotube membrane filter (RCNT-MF), for the reverse osmosis desalination that can turn salt water into fresh water. The concept as well as design strategy of RCNT-MF is modeled, and demonstrated by using molecular dynamics simulation. It has been shown that the RCNT-MF device may significantly improve desalination efficiency by combining the centrifugal force propelled reverse osmosis process and the porous CNT-based fine scale selective separation technology. PMID:27188982

Toxicity and efficacy of carbon nanotubes and graphene: the utility of carbon-based nanoparticles in nanomedicine.

PubMed

Zhang, Yongbin; Petibone, Dayton; Xu, Yang; Mahmood, Meena; Karmakar, Alokita; Casciano, Dan; Ali, Syed; Biris, Alexandru S

2014-05-01

Carbon-based nanomaterials have attracted great interest in biomedical applications such as advanced imaging, tissue regeneration, and drug or gene delivery. The toxicity of the carbon nanotubes and graphene remains a debated issue although many toxicological studies have been reported in the scientific community. In this review, we summarize the biological effects of carbon nanotubes and graphene in terms of in vitro and in vivo toxicity, genotoxicity and toxicokinetics. The dose, shape, surface chemistry, exposure route and purity play important roles in the metabolism of carbon-based nanomaterials resulting in differential toxicity. Careful examination of the physico-chemical properties of carbon-based nanomaterials is considered a basic approach to correlate the toxicological response with the unique properties of the carbon nanomaterials. The reactive oxygen species-mediated toxic mechanism of carbon nanotubes has been extensively discussed and strategies, such as surface modification, have been proposed to reduce the toxicity of these materials. Carbon-based nanomaterials used in photothermal therapy, drug delivery and tissue regeneration are also discussed in this review. The toxicokinetics, toxicity and efficacy of carbon-based nanotubes and graphene still need to be investigated further to pave a way for biomedical applications and a better understanding of their potential applications to humans.

Carbon Nanotube-Based Chemiresistive Sensors

PubMed Central

Tang, Ruixian; Shi, Yongji; Hou, Zhongyu; Wei, Liangming

2017-01-01

The development of simple and low-cost chemical sensors is critically important for improving human life. Many types of chemical sensors have been developed. Among them, the chemiresistive sensors receive particular attention because of their simple structure, the ease of high precise measurement and the low cost. This review mainly focuses on carbon nanotube (CNT)-based chemiresistive sensors. We first describe the properties of CNTs and the structure of CNT chemiresistive sensors. Next, the sensing mechanism and the performance parameters of the sensors are discussed. Then, we detail the status of the CNT chemiresistive sensors for detection of different analytes. Lastly, we put forward the remaining challenges for CNT chemiresistive sensors and outlook the possible opportunity for CNT chemiresistive sensors in the future. PMID:28420195

Carbon Nanotube-Based Chemiresistive Sensors.

PubMed

Tang, Ruixian; Shi, Yongji; Hou, Zhongyu; Wei, Liangming

2017-04-18

The development of simple and low-cost chemical sensors is critically important for improving human life. Many types of chemical sensors have been developed. Among them, the chemiresistive sensors receive particular attention because of their simple structure, the ease of high precise measurement and the low cost. This review mainly focuses on carbon nanotube (CNT)-based chemiresistive sensors. We first describe the properties of CNTs and the structure of CNT chemiresistive sensors. Next, the sensing mechanism and the performance parameters of the sensors are discussed. Then, we detail the status of the CNT chemiresistive sensors for detection of different analytes. Lastly, we put forward the remaining challenges for CNT chemiresistive sensors and outlook the possible opportunity for CNT chemiresistive sensors in the future.

Molecular dynamics study of the behavior of nitromethanes enclosed inside carbon nanotube containers.

PubMed

Bae, Se Won; Cho, Soo Gyeong

2016-07-01

We utilized molecular dynamics (MD) to investigate the behavior of nitromethane molecules (NMs) enclosed inside carbon nanotube (CNT) containers sealed with buckybowl caps. Two different sizes of CNT containers, i.e., (10,10) and (20,20), were employed to contain the energetic NMs. After loading the NMs into these containers, MD simulations were carried out at different loading densities. The loading density was changed from 0.4 to 2.0 g/cc. At low loading densities, NMs preferentially resided near the surface of the CNT wall (orienting themselves in the cylindrical direction) and near the buckybowl caps (orienting themselves in the principal-axis direction). This behavior suggests the buckybowl caps and the CNT wall have attractive interactions with the NMs. The distribution of the NMs inside the containers did not change upon increasing the temperature from ambient to 100 °C. However, the positional preference of the NMs found at ambient temperature to 100 °C was not the same as that observed at 1000 °C due to the increased thermal motions of the NMs. The size of the CNT container had a significant effect on the fluidity of the NMs. From 25 to 100 °C, the NMs inside the (10,10) CNT container were only mobile at low loading densities. On the other hand, in the (20,20) CNT container, the NMs showed good mobility up to a loading density of 1.6 g/cc. Graphical Abstract Attractive interactions between the nitromethanes and the buckybowl caps as well as the carbon nanotube wall.

Carbon Nanotube Electrode Arrays For Enhanced Chemical and Biological Sensing

NASA Technical Reports Server (NTRS)

Han, Jie

2003-01-01

Applications of carbon nanotubes for ultra-sensitive electrical sensing of chemical and biological species have been a major focus in NASA Ames Center for Nanotechnology. Great progress has been made toward controlled growth and chemical functionalization of vertically aligned carbon nanotube arrays and integration into micro-fabricated chip devices. Carbon nanotube electrode arrays devices have been used for sub-attomole detection of DNA molecules. Interdigitated carbon nanotubes arrays devices have been applied to sub ppb (part per billion) level chemical sensing for many molecules at room temperature. Stability and reliability have also been addressed in our device development. These results show order of magnitude improvement in device performance, size and power consumption as compared to micro devices, promising applications of carbon nanotube electrode arrays for clinical molecular diagnostics, personal medical testing and monitoring, and environmental monitoring.

Nondestructive Evaluation Techniques for Development and Characterization of Carbon Nanotube Based Superstructures

NASA Technical Reports Server (NTRS)

Wincheski, Buzz; Kim, Jae-Woo; Sauti, Godfrey; Wainwright, Elliot; Williams, Phillip; Siochi, Emile J.

2014-01-01

Recently, multiple commercial vendors have developed capability for the production of large-scale quantities of high-quality carbon nanotube sheets and yarns. While the materials have found use in electrical shielding applications, development of structural systems composed of a high volume fraction of carbon nanotubes is still lacking. A recent NASA program seeks to address this by prototyping a structural nanotube composite with strength-toweight ratio exceeding current state-of-the-art carbon fiber composites. Commercially available carbon nanotube sheets, tapes, and yarns are being processed into high volume fraction carbon nanotube-polymer nanocomposites. Nondestructive evaluation techniques have been applied throughout this development effort for material characterization and process control. This paper will report on the progress of these efforts, including magnetic characterization of residual catalyst content, Raman scattering characterization of nanotube diameter, defect ratio, and nanotube strain, and polarized Raman scattering for characterization of nanotube alignment.

Carbon nanotube filters

NASA Astrophysics Data System (ADS)

Srivastava, A.; Srivastava, O. N.; Talapatra, S.; Vajtai, R.; Ajayan, P. M.

2004-09-01

Over the past decade of nanotube research, a variety of organized nanotube architectures have been fabricated using chemical vapour deposition. The idea of using nanotube structures in separation technology has been proposed, but building macroscopic structures that have controlled geometric shapes, density and dimensions for specific applications still remains a challenge. Here we report the fabrication of freestanding monolithic uniform macroscopic hollow cylinders having radially aligned carbon nanotube walls, with diameters and lengths up to several centimetres. These cylindrical membranes are used as filters to demonstrate their utility in two important settings: the elimination of multiple components of heavy hydrocarbons from petroleum-a crucial step in post-distillation of crude oil-with a single-step filtering process, and the filtration of bacterial contaminants such as Escherichia coli or the nanometre-sized poliovirus (~25 nm) from water. These macro filters can be cleaned for repeated filtration through ultrasonication and autoclaving. The exceptional thermal and mechanical stability of nanotubes, and the high surface area, ease and cost-effective fabrication of the nanotube membranes may allow them to compete with ceramic- and polymer-based separation membranes used commercially.

Carbon nanotube filters.

PubMed

Srivastava, A; Srivastava, O N; Talapatra, S; Vajtai, R; Ajayan, P M

2004-09-01

Over the past decade of nanotube research, a variety of organized nanotube architectures have been fabricated using chemical vapour deposition. The idea of using nanotube structures in separation technology has been proposed, but building macroscopic structures that have controlled geometric shapes, density and dimensions for specific applications still remains a challenge. Here we report the fabrication of freestanding monolithic uniform macroscopic hollow cylinders having radially aligned carbon nanotube walls, with diameters and lengths up to several centimetres. These cylindrical membranes are used as filters to demonstrate their utility in two important settings: the elimination of multiple components of heavy hydrocarbons from petroleum-a crucial step in post-distillation of crude oil-with a single-step filtering process, and the filtration of bacterial contaminants such as Escherichia coli or the nanometre-sized poliovirus ( approximately 25 nm) from water. These macro filters can be cleaned for repeated filtration through ultrasonication and autoclaving. The exceptional thermal and mechanical stability of nanotubes, and the high surface area, ease and cost-effective fabrication of the nanotube membranes may allow them to compete with ceramic- and polymer-based separation membranes used commercially.

DNA-Assisted Solubilization of Carbon Nanotubes and Construction of DNA-MWCNT Cross-Linked Hybrid Hydrogels

PubMed Central

Zinchenko, Anatoly; Taki, Yosuke; Sergeyev, Vladimir G.; Murata, Shizuaki

2015-01-01

A simple method for preparation of DNA-carbon nanotubes hybrid hydrogel based on a two-step procedure including: (i) solubilization of multi-walled carbon nanotubes (MWCNT) in aqueous solution of DNA, and (ii) chemical cross-linking between solubilized MWCNT via adsorbed DNA and free DNA by ethylene glycol diglycidyl ether is reported. We show that there exists a critical concentration of MWCNT below which a homogeneous dispersion of MWCNT in hybrid hydrogel can be achieved, while at higher concentrations of MWCNT the aggregation of MWCNT inside hydrogel occurs. The strengthening effect of carbon nanotube in the process of hydrogel shrinking in solutions with high salt concentration was demonstrated and significant passivation of MWCNT adsorption properties towards low-molecular-weight aromatic binders due to DNA adsorption on MWCNT surface was revealed. PMID:28347011

DNA-Assisted Solubilization of Carbon Nanotubes and Construction of DNA-MWCNT Cross-Linked Hybrid Hydrogels.

PubMed

Zinchenko, Anatoly; Taki, Yosuke; Sergeyev, Vladimir G; Murata, Shizuaki

2015-03-03

A simple method for preparation of DNA-carbon nanotubes hybrid hydrogel based on a two-step procedure including: (i) solubilization of multi-walled carbon nanotubes (MWCNT) in aqueous solution of DNA, and (ii) chemical cross-linking between solubilized MWCNT via adsorbed DNA and free DNA by ethylene glycol diglycidyl ether is reported. We show that there exists a critical concentration of MWCNT below which a homogeneous dispersion of MWCNT in hybrid hydrogel can be achieved, while at higher concentrations of MWCNT the aggregation of MWCNT inside hydrogel occurs. The strengthening effect of carbon nanotube in the process of hydrogel shrinking in solutions with high salt concentration was demonstrated and significant passivation of MWCNT adsorption properties towards low-molecular-weight aromatic binders due to DNA adsorption on MWCNT surface was revealed.

Polymer composites containing nanotubes

NASA Technical Reports Server (NTRS)

Bley, Richard A. (Inventor)

2008-01-01

The present invention relates to polymer composite materials containing carbon nanotubes, particularly to those containing singled-walled nanotubes. The invention provides a polymer composite comprising one or more base polymers, one or more functionalized m-phenylenevinylene-2,5-disubstituted-p-phenylenevinylene polymers and carbon nanotubes. The invention also relates to functionalized m-phenylenevinylene-2,5-disubstituted-p-phenylenevinylene polymers, particularly to m-phenylenevinylene-2,5-disubstituted-p-phenylenevinylene polymers having side chain functionalization, and more particularly to m-phenylenevinylene-2,5-disubstituted-p-phenylenevinylene polymers having olefin side chains and alkyl epoxy side chains. The invention further relates to methods of making polymer composites comprising carbon nanotubes.

A selective iodide ion sensor electrode based on functionalized ZnO nanotubes.

PubMed

Ibupoto, Zafar Hussain; Khun, Kimleang; Willander, Magnus

2013-02-04

In this research work, ZnO nanotubes were fabricated on a gold coated glass substrate through chemical etching by the aqueous chemical growth method. For the first time a nanostructure-based iodide ion selective electrode was developed. The ZnO nanotubes were functionalized with miconazole ion exchanger and the electromotive force (EMF) was measured by the potentiometric method. The iodide ion sensor exhibited a linear response over a wide range of concentrations (1 × 10-6 to 1 × 10-1 M) and excellent sensitivity of -62 ± 1 mV/decade. The detection limit of the proposed sensor was found to be 5 × 10-7 M. The effects of pH, temperature, additive, plasticizer and stabilizer on the potential response of iodide ion selective electrode were also studied. The proposed iodide ion sensor demonstrated a fast response time of less than 5 s and high selectivity against common organic and the inorganic anions. All the obtained results revealed that the iodide ion sensor based on functionalized ZnO nanotubes may be used for the detection of iodide ion in environmental water samples, pharmaceutical products and other real samples.

A Selective Iodide Ion Sensor Electrode Based on Functionalized ZnO Nanotubes

PubMed Central

Ibupoto, Zafar Hussain; Khun, Kimleang; Willander, Magnus

2013-01-01

In this research work, ZnO nanotubes were fabricated on a gold coated glass substrate through chemical etching by the aqueous chemical growth method. For the first time a nanostructure-based iodide ion selective electrode was developed. The ZnO nanotubes were functionalized with miconazole ion exchanger and the electromotive force (EMF) was measured by the potentiometric method. The iodide ion sensor exhibited a linear response over a wide range of concentrations (1 × 10−6 to 1 × 10−1 M) and excellent sensitivity of −62 ± 1 mV/decade. The detection limit of the proposed sensor was found to be 5 × 10−7 M. The effects of pH, temperature, additive, plasticizer and stabilizer on the potential response of iodide ion selective electrode were also studied. The proposed iodide ion sensor demonstrated a fast response time of less than 5 s and high selectivity against common organic and the inorganic anions. All the obtained results revealed that the iodide ion sensor based on functionalized ZnO nanotubes may be used for the detection of iodide ion in environmental water samples, pharmaceutical products and other real samples. PMID:23385412

Enhancing the efficiency of lithium intercalation in carbon nanotube bundles using surface functional groups.

PubMed

Xiao, Shiyan; Zhu, Hong; Wang, Lei; Chen, Liping; Liang, Haojun

2014-08-14

The effect of surface functionalization on the ability and kinetics of lithium intercalation in carbon nanotube (CNT) bundles has been studied by comparing the dynamical behaviors of lithium (Li) ions in pristine and -NH2 functionalized CNTs via ab initio molecular dynamics simulations. It was observed that lithium intercalation has been achieved quickly for both the pristine and surface functionalized CNT bundle. Our calculations demonstrated for the first time that CNT functionalization improved the efficiency of lithium intercalation significantly at both low and high Li ion density. Moreover, we found that keeping the nanotubes apart with an appropriate distance and charging the battery at a rational rate were beneficial to achieve a high rate of lithium intercalation. Besides, the calculated adsorption energy curves indicated that the potential wells in the system of -NH2 functionalized CNT were deeper than that of the pristine CNT bundle by 0.74 eV, and a third energy minimum with a value of 2.64 eV existed at the midpoint of the central axis of the nanotube. Thus, it would be more difficult to remove Li ions from the nanotube interior after surface functionalization. The barrier for lithium diffusion in the interior of the nanotube is greatly decreased because of the surface functional groups. Based on these results, we would suggest to "damage" the nanotube by introducing defects at its sidewall in order to improve not only the capacity of surface functionalized CNTs but also the efficiency of lithium intercalation and deintercalation processes. Our results presented here are helpful in understanding the mechanism of lithium intercalation into nanotube bundles, which may potentially be applied in the development of CNT based electrodes.

Calculation of the figure of merit for carbon nanotubes based devices

NASA Astrophysics Data System (ADS)

Vaseashta, Ashok

2004-03-01

The dimensionality of a system has a profound influence on its physical behavior. With advances in technology over the past few decades, it has become possible to fabricate and study reduced-dimensional systems in which electrons are strongly confined in one or more dimensions. In the case of 1-D electron systems, most of the results, such as conductance quantization, have been explained in terms of non-interacting electrons. In contrast to the cases of 2D and 3D systems, the question of what roles electron-electron interactions play in real 1-D systems has been difficult to address, because of the difficulty in obtaining long, relatively disorder free 1-D wires. Since their first discovery and fabrication in 1991, carbon nanotubes (CNTs) have received considerable attention because of the prospect of new fundamental science and many potential applications. Hence, it has been possible to conduct studies of the electrons in 1-D. Carbon nanotubes are of considerable technological importance due to their excellent mechanical, electrical, and chemical characteristics. The potential technological applications include electronics, opto-electronics and biomedical sensors. The applications of carbon nanotubes include quantum wire interconnects, diodes and transistors for computing, capacitors, data storage devices, field emitters, flat panel displays and terahertz oscillators. One of the most remarkable characteristics is the possibility of bandgap engineering by controlling the microstructure. Hence, a pentagon-heptagon defect in the hexagonal network can connect a metallic to a semiconductor nanotube, providing an Angstrom-scale hetero-junction with a device density approximately 10^4 times greater than present day microelectronics. Also, successfully contacted carbon nanotubes have exhibited a large number of useful quantum electronic and low dimensional transport phenomena, such as true quantum wire behaviors, room temperature field effect transistors, room temperature

Dispersion of carbon nanotubes in melt compounded polypropylene based composites investigated by THz spectroscopy.

PubMed

Casini, R; Papari, G; Andreone, A; Marrazzo, D; Patti, A; Russo, P

2015-07-13

We investigate the use of Terahertz (THz) Time Domain Spectroscopy (TDS) as a tool for the measurement of the index dispersion of multi-walled carbon nanotubes (MWCNT) in polypropylene (PP) based composites. Samples containing 0.5% by volume concentration of non-functionalized and functionalized carbon nanotubes are prepared by melt compounding technology. Results indicate that the THz response of the investigated nanocomposites is strongly dependent on the kind of nanotube functionalization, which in turn impacts on the level of dispersion inside the polymer matrix. We show that specific dielectric parameters such as the refractive index and the absorption coefficient measured by THz spectroscopy can be both correlated to the index of dispersion as estimated using conventional optical microscopy.

Zipping, entanglement, and the elastic modulus of aligned single-walled carbon nanotube films

PubMed Central

Won, Yoonjin; Gao, Yuan; Panzer, Matthew A.; Xiang, Rong; Maruyama, Shigeo; Kenny, Thomas W.; Cai, Wei; Goodson, Kenneth E.

2013-01-01

Reliably routing heat to and from conversion materials is a daunting challenge for a variety of innovative energy technologies––from thermal solar to automotive waste heat recovery systems––whose efficiencies degrade due to massive thermomechanical stresses at interfaces. This problem may soon be addressed by adhesives based on vertically aligned carbon nanotubes, which promise the revolutionary combination of high through-plane thermal conductivity and vanishing in-plane mechanical stiffness. Here, we report the data for the in-plane modulus of aligned single-walled carbon nanotube films using a microfabricated resonator method. Molecular simulations and electron microscopy identify the nanoscale mechanisms responsible for this property. The zipping and unzipping of adjacent nanotubes and the degree of alignment and entanglement are shown to govern the spatially varying local modulus, thereby providing the route to engineered materials with outstanding combinations of mechanical and thermal properties. PMID:24309375

Carbon-Nanotube-Based Chemical Gas Sensor

NASA Technical Reports Server (NTRS)

Kaul, Arunpama B.

2010-01-01

Conventional thermal conductivity gauges (e.g. Pirani gauges) lend themselves to applications such as leak detectors, or in gas chromatographs for identifying various gas species. However, these conventional gauges are physically large, operate at high power, and have a slow response time. A single-walled carbon-nanotube (SWNT)-based chemical sensing gauge relies on differences in thermal conductance of the respective gases surrounding the CNT as it is voltage-biased, as a means for chemical identification. Such a sensor provides benefits of significantly reduced size and compactness, fast response time, low-power operation, and inexpensive manufacturing since it can be batch-fabricated using Si integrated-circuit (IC) process technology.

Enrichment Mechanism of Semiconducting Single-walled Carbon Nanotubes by Surfactant Amines

PubMed Central

Ju, Sang-Yong; Utz, Marcel; Papadimitrakopoulos, Fotios

2009-01-01

Utilization of single-walled carbon nanotubes (SWNTs) in high-end applications hinges on separating metallic (met-) from semiconducting (sem-) SWNTs. Surfactant amines, like octadecylamine (ODA) have proven instrumental for the selective extraction of sem-SWNTs from tetrahydrofuran (THF) nanotube suspensions. The chemical shift differences along the tail of an asymmetric, diacetylenic surfactant amine were used to probe the molecular dynamics in the presence and absence of nanotubes via NMR. The results suggest that the surfactant amine head is firmly immobilized onto the nanotube surface together with acidic water, while the aliphatic tail progressively gains larger mobility as it gets farther from the SWNT. X-ray and high-resolution TEM studies indicate that the sem-enriched sample is populated mainly by small nanotube bundles containing ca. three SWNTs. Molecular simulations in conjunction with previously determined HNO3/H2SO4 oxidation depths for met- and sem-SWNTs indicate that the strong pinning of the amine surfactants on the sem-enriched SWNTs bundles is a result of a well-ordered arrangement of nitrate/amine salts separated with a monomolecular layer of H2O. Such continuous 2D arrangement of nitrate/amine salts shields the local environment adjacent to sem-enriched SWNTs bundles and maintains an acidic pH that preserves nanotube oxidation (i.e. SWNTn+). This, in turn, results in strong interactions with charge-balancing NO3- counter ions that through their association with neutralized surfactant amines provide effective THF dispersion and consequent sem-enrichment. PMID:19397291

Density-functional tight-binding investigation of the structure, stability and material properties of nickel hydroxide nanotubes

NASA Astrophysics Data System (ADS)

Jahangiri, Soran; Mosey, Nicholas J.

2018-01-01

Nickel hydroxide is a material composed of two-dimensional layers that can be rolled up to form cylindrical nanotubes belonging to a class of inorganic metal hydroxide nanotubes that are candidates for applications in catalysis, energy storage, and microelectronics. The stabilities and other properties of this class of inorganic nanotubes have not yet been investigated in detail. The present study uses self-consistent-charge density-functional tight-binding calculations to examine the stabilities, mechanical properties, and electronic properties of nickel hydroxide nanotubes along with the energetics associated with the adsorption of water by these systems. The tight-binding model was parametrized for this system based on the results of first-principles calculations. The stabilities of the nanotubes were examined by calculating strain energies and performing molecular dynamics simulations. The results indicate that single-walled nickel hydroxide nanotubes are stable at room temperature, which is consistent with experimental investigations. The nanotubes possess size-dependent mechanical properties that are similar in magnitude to those of other inorganic nanotubes. The electronic properties of the nanotubes were also found to be size-dependent and small nickel oxyhydroxide nanotubes are predicted to be semiconductors. Despite this size-dependence, both the mechanical and electronic properties were found to be almost independent of the helical structure of the nanotubes. The calculations also show that water molecules have higher adsorption energies when binding to the interior of the nickel hydroxide nanotubes when compared to adsorption in nanotubes formed from other two-dimensional materials such as graphene. The increased adsorption energy is due to the hydrophilic nature of nickel hydroxide. Due to the broad applications of nickel hydroxide, the nanotubes investigated here are also expected to be used in catalysis, electronics, and clean energy production.

Single-wall carbon nanotube-based proton exchange membrane assembly for hydrogen fuel cells.

PubMed

Girishkumar, G; Rettker, Matthew; Underhile, Robert; Binz, David; Vinodgopal, K; McGinn, Paul; Kamat, Prashant

2005-08-30

A membrane electrode assembly (MEA) for hydrogen fuel cells has been fabricated using single-walled carbon nanotubes (SWCNTs) support and platinum catalyst. Films of SWCNTs and commercial platinum (Pt) black were sequentially cast on a carbon fiber electrode (CFE) using a simple electrophoretic deposition procedure. Scanning electron microscopy and Raman spectroscopy showed that the nanotubes and the platinum retained their nanostructure morphology on the carbon fiber surface. Electrochemical impedance spectroscopy (EIS) revealed that the carbon nanotube-based electrodes exhibited an order of magnitude lower charge-transfer reaction resistance (R(ct)) for the hydrogen evolution reaction (HER) than did the commercial carbon black (CB)-based electrodes. The proton exchange membrane (PEM) assembly fabricated using the CFE/SWCNT/Pt electrodes was evaluated using a fuel cell testing unit operating with H(2) and O(2) as input fuels at 25 and 60 degrees C. The maximum power density obtained using CFE/SWCNT/Pt electrodes as both the anode and the cathode was approximately 20% better than that using the CFE/CB/Pt electrodes.

Magnetic nanotubes

DOEpatents

Matsui, Hiroshi; Matsunaga, Tadashi

2010-11-16

A magnetic nanotube includes bacterial magnetic nanocrystals contacted onto a nanotube which absorbs the nanocrystals. The nanocrystals are contacted on at least one surface of the nanotube. A method of fabricating a magnetic nanotube includes synthesizing the bacterial magnetic nanocrystals, which have an outer layer of proteins. A nanotube provided is capable of absorbing the nanocrystals and contacting the nanotube with the nanocrystals. The nanotube is preferably a peptide bolaamphiphile. A nanotube solution and a nanocrystal solution including a buffer and a concentration of nanocrystals are mixed. The concentration of nanocrystals is optimized, resulting in a nanocrystal to nanotube ratio for which bacterial magnetic nanocrystals are immobilized on at least one surface of the nanotubes. The ratio controls whether the nanocrystals bind only to the interior or to the exterior surfaces of the nanotubes. Uses include cell manipulation and separation, biological assay, enzyme recovery, and biosensors.

Molecular dynamics studies on the interaction and encapsulation processes of the nucleotide and peptide chains inside of a carbon nanotube matrix with inclusion of gold nanoparticles

NASA Astrophysics Data System (ADS)

Kholmurodov, Kholmirzo; Dushanov, Eric; Khusenov, Mirzoaziz; Rahmonov, Khaiyom; Zelenyak, Tatyana; Doroshkevich, Alexander; Majumder, Subrata

2017-05-01

Studying of molecular systems as single nucleotides, nucleotide and peptide chains, RNA and DNA interacting with metallic nanoparticles within a carbon nanotube matrix represents a great interest in modern research. In this respect it is worth mentioning the development of the electronics diagnostic apparatus, the biochemical and biotechnological application tools (nanorobotic design, facilities of drug delivery in a living cell), so on. In the present work using molecular dynamics (MD) simulation method the interaction process of small nucleotide chains (NCs) and elongated peptide chains with different sets of metallic nanoparticles (NPs) on a matrix from carbon nanotube (CNT) were simulated to study their mechanisms of encapsulation and folding processes. We have performed a series of the MD calculations with different NC,peptides-NP-CNT models that were aimed on the investigation of the peculiarities of NC,peptide-NP interactions, the formation of bonds and structures in the system, as well as the dynamical behavior in an environment confined by the CNT matrix.

The in Silico Insight into Carbon Nanotube and Nucleic Acid Bases Interaction.

PubMed

Karimi, Ali Asghar; Ghalandari, Behafarid; Tabatabaie, Seyed Saleh; Farhadi, Mohammad

2016-05-01

To explore practical applications of carbon nanotubes (CNTs) in biomedical fields the properties of their interaction with biomolecules must be revealed. Recent years, the interaction of CNTs with biomolecules is a subject of research interest for practical applications so that previous research explored that CNTs have complementary structure properties with single strand DNA (ssDNA). Hence, the quantum mechanics (QM) method based on ab initio was used for this purpose. Therefore values of binding energy, charge distribution, electronic energy and other physical properties of interaction were studied for interaction of nucleic acid bases and SCNT. In this study, the interaction between nucleic acid bases and a (4, 4) single-walled carbon nanotube (SCNT) were investigated through calculations within quantum mechanics (QM) method at theoretical level of Hartree-Fock (HF) method using 6-31G basis set. Hence, the physical properties such as electronic energy, total dipole moment, charge distributions and binding energy of nucleic acid bases interaction with SCNT were investigated based on HF method. It has been found that the guanine base adsorption is bound stronger to the outer surface of nanotube in comparison to the other bases, consistent with the recent theoretical studies. In the other words, the results explored that guanine interaction with SCNT has optimum level of electronic energy so that their interaction is stable. Also, the calculations illustrated that SCNT interact to nucleic acid bases by noncovalent interaction because of charge distribution an electrostatic area is created in place of interaction. Consequently, small diameter SCNT interaction with nucleic acid bases is noncovalent. Also, the results revealed that small diameter SCNT interaction especially SCNT (4, 4) with nucleic acid bases can be useful in practical application area of biomedical fields such detection and drug delivery.

On the Interfacial Properties of Polymers/Functionalized Single-Walled Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Ansari, R.; Rouhi, S.; Ajori, S.

2016-06-01

Molecular dynamics (MD) simulations is used to study the adsorption of polyethylene (PE) and poly(ethylene oxide) (PEO) on the functionalized single-walled carbon nanotubes (SWCNTs). The effects of functionalization factor weight percent on the interaction energies of polymer chains with nanotubes are studied. Besides, the influences of different functionalization factors on the SWCNT/polymer interactions are investigated. It is shown that for both types of polymer chains, the largest interaction energies associates with the random O functionalized nanotubes. Besides, increasing temperature results in increasing the nanotube/polymer interaction energy. Considering the final shapes of adsorbed polymer chains on the SWCNTs, it is observed that the adsorbed conformations of PE chains are more contracted than those of PEO chains.

Adsorptive removal of hydrophobic organic compounds by carbonaceous adsorbents: a comparative study of waste-polymer-based, coal-based activated carbon, and carbon nanotubes.

PubMed

Lian, Fei; Chang, Chun; Du, Yang; Zhu, Lingyan; Xing, Baoshan; Liu, Chang

2012-01-01

Adsorption of the hydrophobic organic compounds (HOCs) trichloroethylene (TCE), 1,3-dichlorobenzene (DCB), 1,3-dinitrobenzene (DNB) and gamma-hexachlorocyclohexane (HCH) on five different carbonaceous materials was compared. The adsorbents included three polymer-based activated carbons, one coal-based activated carbon (F400) and multiwalled carbon nanotubes (MWNT). The polymer-based activated carbons were prepared using KOH activation from waste polymers: polyvinyl chloride (PVC), polyethyleneterephthalate (PET) and tire rubber (TR). Compared with F400 and MWNT, activated carbons derived from PVC and PET exhibited fast adsorption kinetics and high adsorption capacity toward the HOCs, attributed to their extremely large hydrophobic surface area (2700 m2/g) and highly mesoporous structures. Adsorption of small-sized TCE was stronger on the tire-rubber-based carbon and F400 resulting from the pore-filling effect. In contrast, due to the molecular sieving effect, their adsorption on HCH was lower. MWNT exhibited the lowest adsorption capacity toward HOCs because of its low surface area and characteristic of aggregating in aqueous solution.

Multi Objective Optimization of Multi Wall Carbon Nanotube Based Nanogrinding Wheel Using Grey Relational and Regression Analysis

NASA Astrophysics Data System (ADS)

Sethuramalingam, Prabhu; Vinayagam, Babu Kupusamy

2016-07-01

Carbon nanotube mixed grinding wheel is used in the grinding process to analyze the surface characteristics of AISI D2 tool steel material. Till now no work has been carried out using carbon nanotube based grinding wheel. Carbon nanotube based grinding wheel has excellent thermal conductivity and good mechanical properties which are used to improve the surface finish of the workpiece. In the present study, the multi response optimization of process parameters like surface roughness and metal removal rate of grinding process of single wall carbon nanotube (CNT) in mixed cutting fluids is undertaken using orthogonal array with grey relational analysis. Experiments are performed with designated grinding conditions obtained using the L9 orthogonal array. Based on the results of the grey relational analysis, a set of optimum grinding parameters is obtained. Using the analysis of variance approach the significant machining parameters are found. Empirical model for the prediction of output parameters has been developed using regression analysis and the results are compared empirically, for conditions of with and without CNT grinding wheel in grinding process.

Tuning the Slide-Roll Motion Mode of Carbon Nanotubes via Hydroxyl Groups

NASA Astrophysics Data System (ADS)

Li, Rui; Wang, Shiwei; Peng, Qing

2018-05-01

Controlling the motion of carbon nanotubes is critical in manipulating nanodevices, including nanorobots. Herein, we investigate the motion behavior of SWCNT (10,10) on Si substrate utilizing molecular dynamics simulations. We show that hydroxyl groups have sensitive effect on the carbon nanotube's motion mode. When the hydroxyl groups' ratio on carbon nanotube and silicon substrate surfaces is larger than 10 and 20%, respectively, the motion of carbon nanotube transforms from sliding to rolling. When the hydroxyl groups' ratio is smaller, the slide or roll mode can be controlled by the speed of carbon nanotube, which is ultimately determined by the competition between the interface potential energy and kinetic energy. The change of motion mode holds true for different carbon nanotubes with hydroxyl groups. The chirality has little effect on the motion behavior, as opposed to the diameter, attributed to the hydroxyl groups' ratio. Our study suggests a new route to control the motion behavior of carbon nanotube via hydroxyl groups.

Tuning the Slide-Roll Motion Mode of Carbon Nanotubes via Hydroxyl Groups.

PubMed

Li, Rui; Wang, Shiwei; Peng, Qing

2018-05-08

Controlling the motion of carbon nanotubes is critical in manipulating nanodevices, including nanorobots. Herein, we investigate the motion behavior of SWCNT (10,10) on Si substrate utilizing molecular dynamics simulations. We show that hydroxyl groups have sensitive effect on the carbon nanotube's motion mode. When the hydroxyl groups' ratio on carbon nanotube and silicon substrate surfaces is larger than 10 and 20%, respectively, the motion of carbon nanotube transforms from sliding to rolling. When the hydroxyl groups' ratio is smaller, the slide or roll mode can be controlled by the speed of carbon nanotube, which is ultimately determined by the competition between the interface potential energy and kinetic energy. The change of motion mode holds true for different carbon nanotubes with hydroxyl groups. The chirality has little effect on the motion behavior, as opposed to the diameter, attributed to the hydroxyl groups' ratio. Our study suggests a new route to control the motion behavior of carbon nanotube via hydroxyl groups.

Nanoparticle/nanotube-based nanoelectronic devices and chemically-directed assembly thereof

DOEpatents

Schmidt, Howard K [Cypress, TX

2011-02-22

According to some embodiments, the present invention provides a nanoelectronic device based on a nanostructure that may include a nanotube with first and second ends, a metallic nanoparticle attached to the first end, and an insulating nanoparticle attached to the second end. The nanoelectronic device may include additional nanostructures so a to form a plurality of nanostructures comprising the first nanostructure and the additional nanostructures. The plurality of nanostructures may arranged in a network comprising a plurality of edges and a plurality of vertices, wherein each edge comprises a nanotube and each vertex comprises at least one insulating nanoparticle and at least one metallic nanoparticle adjacent the insulating nanoparticle. The combination of at least one edge and at least one vertex comprises a diode. The device may be an optical rectenna.

Exploring the novel donor-nanotube archetype as an efficient third-order nonlinear optical material: asymmetric open-shell carbon nanotubes.

PubMed

Muhammad, Shabbir; Nakano, Masayoshi; Al-Sehemi, Abdullah G; Irfan, Ahmad; Chaudhry, Aijaz Rasool; Tonami, Takayoshi; Ito, Soichi; Kishi, Ryohei; Kitagawa, Yasutaka

2018-06-06

Contrary to the enormous number of previous studies on carbon nanotubes (CNTs), herein, we realized the origin of the intrinsic open-shell diradical character and second hyperpolarizability γ using a broken symmetry approach. This study was inspired by our recent findings (S. Muhammad, et al., Nanoscale, 2016, 8, 17998 and Nakano, et al., J. Phys. Chem. C, 2016, 120, 1193). We performed structural modifications through a unique asymmetric donor-nanotube framework, which led to a novel paradigm of modified CNTs with tunable open-shell diradical character and remarkably superior NLO response properties. Interestingly, asymmetry and diradical character were found to be the crucial factors to modulate the second hyperpolarizability γ. We initially performed a comparative analysis of the diradical characters and γ amplitudes of boron nitride nanotubes (BNNTs) and CNTs possessing significant ionic characters and covalent characters, respectively. The basic findings for these simple configurations were further extended to the donor-acceptor CNT paradigm, which finally led to excellent asymmetric donor-CNT configurations with remarkably larger γ amplitudes. Furthermore, among the CNTs, finite length zigzag CNT(6,0)3 were modified with different donor-acceptor configurations. Interestingly, for the first time, unique donor-nanotube configurations [1,4-(NH2)2CNT-(6,0)3 and 1,4-(NH2)2CNT-(6,0)5] were found; they showed significantly robust γ amplitudes as large as 2519 × 103 and 4090 × 103 a.u. at the LC-UBLYP(μ = 0.33)/6-31G* level of theory. Additionally, several molecular level insights have been obtained for these novel donor-nanotube configurations using their odd electron densities, molecular electrostatic maps, densities of states and γ density analyses to highlight the realization of these novel materials for highly efficient optical and NLO applications.

Carbon Nanotube-Based Chemical Sensors.

PubMed

Meyyappan, M

2016-04-27

The need to sense gases and vapors arises in numerous scenarios in industrial, environmental, security and medical applications. Traditionally, this activity has utilized bulky instruments to obtain both qualitative and quantitative information on the constituents of the gas mixture. It is ideal to use sensors for this purpose since they are smaller in size and less expensive; however, their performance in the field must match that of established analytical instruments in order to gain acceptance. In this regard, nanomaterials as sensing media offer advantages in sensitivity, preparation of chip-based sensors and construction of electronic nose for selective detection of analytes of interest. This article provides a review of the use of carbon nanotubes in gas and vapor sensing. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Constitutive Modeling of Crosslinked Nanotube Materials

NASA Technical Reports Server (NTRS)

Odegard, G. M.; Frankland, S. J. V.; Herzog, M. N.; Gates, T. S.; Fay, C. C.

2004-01-01

A non-linear, continuum-based constitutive model is developed for carbon nanotube materials in which bundles of aligned carbon nanotubes have varying amounts of crosslinks between the nanotubes. The model accounts for the non-linear elastic constitutive behavior of the material in terms of strain, and is developed using a thermodynamic energy approach. The model is used to examine the effect of the crosslinking on the overall mechanical properties of variations of the crosslinked carbon nanotube material with varying degrees of crosslinking. It is shown that the presence of the crosslinks has significant effects on the mechanical properties of the carbon nanotube materials. An increase in the transverse shear properties is observed when the nanotubes are crosslinked. However, this increase is accompanied by a decrease in axial mechanical properties of the nanotube material upon crosslinking.

Switching and Rectification in Carbon-Nanotube Junctions

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Andriotis, Antonis N.; Menon, Madhu; Chernozatonskii, Leonid

2003-01-01

Multi-terminal carbon-nanotube junctions are under investigation as candidate components of nanoscale electronic devices and circuits. Three-terminal "Y" junctions of carbon nanotubes (see Figure 1) have proven to be especially interesting because (1) it is now possible to synthesize them in high yield in a controlled manner and (2) results of preliminary experimental and theoretical studies suggest that such junctions could exhibit switching and rectification properties. Following the preliminary studies, current-versus-voltage characteristics of a number of different "Y" junctions of single-wall carbon nanotubes connected to metal wires were computed. Both semiconducting and metallic nanotubes of various chiralities were considered. Most of the junctions considered were symmetric. These computations involved modeling of the quantum electrical conductivity of the carbon nanotubes and junctions, taking account of such complicating factors as the topological defects (pentagons, heptagons, and octagons) present in the hexagonal molecular structures at the junctions, and the effects of the nanotube/wire interfaces. A major component of the computational approach was the use of an efficient Green s function embedding scheme. The results of these computations showed that symmetric junctions could be expected to support both rectification and switching. The results also showed that rectification and switching properties of a junction could be expected to depend strongly on its symmetry and, to a lesser degree, on the chirality of the nanotubes. In particular, it was found that a zigzag nanotube branching at a symmetric "Y" junction could exhibit either perfect rectification or partial rectification (asymmetric current-versus-voltage characteristic, as in the example of Figure 2). It was also found that an asymmetric "Y" junction would not exhibit rectification.

Highly efficient and completely flexible fiber-shaped dye-sensitized solar cell based on TiO2 nanotube array

NASA Astrophysics Data System (ADS)

Lv, Zhibin; Yu, Jiefeng; Wu, Hongwei; Shang, Jian; Wang, Dan; Hou, Shaocong; Fu, Yongping; Wu, Kai; Zou, Dechun

2012-02-01

A type of highly efficient completely flexible fiber-shaped solar cell based on TiO2 nanotube array is successfully prepared. Under air mass 1.5G (100 mW cm-2) illumination conditions, the photoelectric conversion efficiency of the solar cell approaches 7%, the highest among all fiber-shaped cells based on TiO2 nanotube arrays and the first completely flexible fiber-shaped DSSC. The fiber-shaped solar cell demonstrates good flexibility, which makes it suitable for modularization using weaving technologies.A type of highly efficient completely flexible fiber-shaped solar cell based on TiO2 nanotube array is successfully prepared. Under air mass 1.5G (100 mW cm-2) illumination conditions, the photoelectric conversion efficiency of the solar cell approaches 7%, the highest among all fiber-shaped cells based on TiO2 nanotube arrays and the first completely flexible fiber-shaped DSSC. The fiber-shaped solar cell demonstrates good flexibility, which makes it suitable for modularization using weaving technologies. Electronic supplementary information (ESI) available. See DOI: 10.1039/c2nr11532h

Low-loss saturable absorbers based on tapered fibers embedded in carbon nanotube/polymer composites

NASA Astrophysics Data System (ADS)

Martinez, Amos; Al Araimi, Mohammed; Dmitriev, Artemiy; Lutsyk, Petro; Li, Shen; Mou, Chengbo; Rozhin, Alexey; Sumetsky, Misha; Turitsyn, Sergei

2017-12-01

The emergence of low-dimensional materials has opened new opportunities in the fabrication of compact nonlinear photonic devices. Single-walled carbon nanotubes were among the first of those materials to attract the attention of the photonics community owing to their high third order susceptibility, broadband operation, and ultrafast response. Saturable absorption, in particular, has become a widespread application for nanotubes in the mode-locking of a fiber laser where they are used as nonlinear passive amplitude modulators to initiate pulsed operation. Numerous approaches have been proposed for the integration of nanotubes in fiber systems; these can be divided into those that rely on direct interaction (where the nanotubes are sandwiched between fiber connectors) and those that rely on lateral interaction with the evanescence field of the propagating wave. Tapered fibers, in particular, offer excellent flexibility to adjust the nonlinearity of nanotube-based devices but suffer from high losses (typically exceeding 50%) and poor saturable to non-saturable absorption ratios (typically above 1:5). In this paper, we propose a method to fabricate carbon nanotube saturable absorbers with controllable saturation power, low-losses (as low as 15%), and large saturable to non-saturable loss ratios approaching 1:1. This is achieved by optimizing the procedure of embedding tapered fibers in low-refractive index polymers. In addition, this study sheds light in the operation of these devices, highlighting a trade-off between losses and saturation power and providing guidelines for the design of saturable absorbers according to their application.

Theoretical prediction of mutual influence between phospholipid and nanotube during their interaction

NASA Astrophysics Data System (ADS)

Glukhova, O. E.; Slepchenkov, M. M.

2016-03-01

Using hybrid quantum mechanics/molecular mechanics (QM/MM) model we carried out investigation of interaction between phospholipid and carbon nanotube during indentation of high density lipoprotein (HDL). The object of investigation is armchair carbon nanotube with various diameters range from 0.5 to 1 nm. In a coarse of molecular dynamics study it is found that phospholipid partially penetrate into the cavity of nanotube with the chirality (7,7) and diameter of 0.9 nm. However, the entire molecule does not fit into nanospace of tube (7,7), so part of the head and the second phospholipid tail remain outside the carbon nanostructures. Using semi-empirical PM6 method it is established that during the indentation process the charged structured molecule fragments forming the high-density lipoprotein create local electric field near carbon nanotube (CNT) and continuously change electronic structure of CNT. However, the tube is not destroyed because the fields do not exceed the critical values of strength. The redistribution of the electron density on atom is observed in each time point.

Molecular heterogeneous catalysts derived from bipyridine-based organosilica nanotubes for C–H bond activation† †Electronic supplementary information (ESI) available: Experimental details, material characterization data, catalytic measurement details. See DOI: 10.1039/c7sc00713b Click here for additional data file.

PubMed Central

Zhang, Shengbo; Wang, Hua; Li, Mei; Han, Jinyu

2017-01-01

Heterogeneous metal complex catalysts for direct C–H activation with high activity and durability have always been desired for transforming raw materials into feedstock chemicals. This study described the design and synthesis of one-dimensional organosilica nanotubes containing 2,2′-bipyridine (bpy) ligands in the framework (BPy-NT) and their post-synthetic metalation to provide highly active and robust molecular heterogeneous catalysts. By adjusting the ratios of organosilane precursors, very short BPy-NT with ∼50 nm length could be controllably obtained. The post-synthetic metalation of bipyridine-functionalized nanotubes with [IrCp*Cl(μ-Cl)]2 (Cp* = η5-pentamethylcyclopentadienyl) and [Ir(cod)(OMe)]2 (cod = 1,5-cyclooctadiene) afforded solid catalysts, IrCp*-BPy-NT and Ir(cod)-BPy-NT, which were utilized for C–H oxidation of heterocycles and cycloalkanes as well as C–H borylation of arenes. The cut-short nanotube catalysts displayed enhanced activities and durability as compared to the analogous homogeneous catalysts and other conventional heterogeneous catalysts, benefiting from the isolated active sites as well as the fast transport of substrates and products. After the reactions, a detailed characterization of Ir-immobilized BPy-NT via TEM, SEM, nitrogen adsorption, UV/vis, XPS, and 13C CP MAS NMR indicated the molecular nature of the active species as well as stable structures of nanotube scaffolds. This study demonstrates the potential of BPy-NT with a short length as an integration platform for the construction of efficient heterogeneous catalytic systems for organic transformations. PMID:28970878

Chemically interconnected light-weight 3D-carbon nanotube solid network

DOE PAGES

Ozden, Sehmus; Tsafack, Thierry; Owuor, Peter S.; ...

2017-03-31

Owing to the weak physical interactions such as van der Waals and π-π interactions, which hold nanotubes together in carbon nanotube (CNT) bulk structures, the tubes can easily slide on each other. In creating covalent interconnection between individual carbon nanotube (CNT) structures we saw remarkable improvements in the properties of their three-dimensional (3D) bulk structures. The creation of such nanoengineered 3D solid structures with improved properties and low-density remains one of the fundamental challenges in real-world applications. We also report the scalable synthesis of low-density 3D macroscopic structure made of covalently interconnected nanotubes using free-radical polymerization method after functionalized CNTsmore » with allylamine monomers. The resulted interconnected highly porous solid structure exhibits higher mechanical properties, larger surface area and greater porosity than non-crosslinked nanotube structures. To gain further insights into the deformation mechanisms of nanotubes, fully atomistic reactive molecular dynamics simulations are used. Here we demonstrate one such utility in CO 2 uptake, whose interconnected solid structure performed better than non-interconnected structures.« less

Carbon nanotube-based sensor and method for detection of crack growth in a structure

NASA Technical Reports Server (NTRS)

Smits, Jan M. (Inventor); Moore, Thomas C. (Inventor); Kite, Marlen T. (Inventor); Wincheski, Russell A. (Inventor); Ingram, JoAnne L. (Inventor); Watkins, Anthony N. (Inventor); Williams, Phillip A. (Inventor)

2007-01-01

A sensor has a plurality of carbon nanotube (CNT)-based conductors operatively positioned on a substrate. The conductors are arranged side-by-side, such as in a substantially parallel relationship to one another. At least one pair of spaced-apart electrodes is coupled to opposing ends of the conductors. A portion of each of the conductors spanning between each pair of electrodes comprises a plurality of carbon nanotubes arranged end-to-end and substantially aligned along an axis. Because a direct correlation exists between the resistance of a carbon nanotube and its strain, changes experienced by the portion of the structure to which the sensor is coupled induce a corresponding change in the electrical properties of the conductors, thereby enabling detection of crack growth in the structure.

Label-free detection of cardiac troponin-I using gold nanoparticles functionalized single-walled carbon nanotubes based chemiresistive biosensor

NASA Astrophysics Data System (ADS)

Rajesh, Sharma, Vikash; Puri, Nitin K.; Singh, Rajiv K.; Biradar, Ashok M.; Mulchanadani, Ashok

2013-11-01

We report a specific and ultrasensitive, label-free chemiresistive biosensor based on mercaptopropionic acid capped gold nanoparticles (GNP) functionalized single walled carbon nanotube (SWNT) hybrid for the detection of cardiac specific biomarker troponin-I (cTnI). GNPs were attached to SWNTs through a molecular linker 1-pyrenemethylamine. The highly specific cTnI antibody was covalently immobilized on GNPs through capping agent using carbodiimide coupling reaction. The cTnI interaction to its corresponding antibody was studied with respect to changes in conductance in SWNTs channel, and a detailed field-effect transistor characteristic was delineated. The device exhibited a linear response to cTnI from 0.01 to 10 ng ml-1.

Potential Super-Toughness Behavior of Chiral (10,5) Carbon Nanotubes

DTIC Science & Technology

2006-11-01

1 POTENTIAL SUPER-TOUGHNESS BEHAVIOR OF CHIRAL (10,5) CARBON NANOTUBES C. R. Welch, R. W. Haskins, D. L. Majure , R. M. Ebeling, C. P. Marsh...1 This paper is approved for public release; distribution is unlimited. performance will be a disruptive and positive force ...strengths was due to the effects of molecular defects and chirality of the nanotube structures. Barber et al. (2003), using atomic force microscope

Carbon nanotube conditioning: ab initio simulations of the effect of defects and doping on the electronic properties of carbon nanotube systems.

NASA Astrophysics Data System (ADS)

Soto, Matias; Barrera, Enrique

Using carbon nanotubes for electrical conduction applications at the macroscale has proven to be a difficult task, mainly, due to defects and impurities present, and lack of uniform electronic properties in synthesized carbon nanotube bundles. Some researchers have suggested that growing only metallic armchair nanotubes and arranging them with an ideal contact length could lead to the ultimate electrical conductivity; however, such recipe presents too high of a cost to pay. A different route and the topic of this work is to learn to manage the defects, impurities, and the electronic properties of carbon nanotubes present, so that the electrical conduction of a bundle or even wire may be enhanced. We used density functional theory calculations to study the effect of defects and doping on the electronic structure of metallic, semi-metal and semiconducting carbon nanotubes in order to gain a clear picture of their properties. Additionally, using dopants to increase the conductance across a junction between two carbon nanotubes was studied for different configurations. Finally, interaction potentials obtained via first-principles calculations were generalized by developing mathematical models for the purpose of running simulations at a larger length scale using molecular dynamics. Partial funding was received from CONACyT Scholarship 314419.

Fermentation based carbon nanotube multifunctional bionic composites

NASA Astrophysics Data System (ADS)

Valentini, Luca; Bon, Silvia Bittolo; Signetti, Stefano; Tripathi, Manoj; Iacob, Erica; Pugno, Nicola M.

2016-06-01

The exploitation of the processes used by microorganisms to digest nutrients for their growth can be a viable method for the formation of a wide range of so called biogenic materials that have unique properties that are not produced by abiotic processes. Here we produced living hybrid materials by giving to unicellular organisms the nutrient to grow. Based on bread fermentation, a bionic composite made of carbon nanotubes (CNTs) and a single-cell fungi, the Saccharomyces cerevisiae yeast extract, was prepared by fermentation of such microorganisms at room temperature. Scanning electron microscopy analysis suggests that the CNTs were internalized by the cell after fermentation bridging the cells. Tensile tests on dried composite films have been rationalized in terms of a CNT cell bridging mechanism where the strongly enhanced strength of the composite is governed by the adhesion energy between the bridging carbon nanotubes and the matrix. The addition of CNTs also significantly improved the electrical conductivity along with a higher photoconductive activity. The proposed process could lead to the development of more complex and interactive structures programmed to self-assemble into specific patterns, such as those on strain or light sensors that could sense damage or convert light stimulus in an electrical signal.

Fermentation based carbon nanotube multifunctional bionic composites

PubMed Central

Valentini, Luca; Bon, Silvia Bittolo; Signetti, Stefano; Tripathi, Manoj; Iacob, Erica; Pugno, Nicola M.

2016-01-01

The exploitation of the processes used by microorganisms to digest nutrients for their growth can be a viable method for the formation of a wide range of so called biogenic materials that have unique properties that are not produced by abiotic processes. Here we produced living hybrid materials by giving to unicellular organisms the nutrient to grow. Based on bread fermentation, a bionic composite made of carbon nanotubes (CNTs) and a single-cell fungi, the Saccharomyces cerevisiae yeast extract, was prepared by fermentation of such microorganisms at room temperature. Scanning electron microscopy analysis suggests that the CNTs were internalized by the cell after fermentation bridging the cells. Tensile tests on dried composite films have been rationalized in terms of a CNT cell bridging mechanism where the strongly enhanced strength of the composite is governed by the adhesion energy between the bridging carbon nanotubes and the matrix. The addition of CNTs also significantly improved the electrical conductivity along with a higher photoconductive activity. The proposed process could lead to the development of more complex and interactive structures programmed to self-assemble into specific patterns, such as those on strain or light sensors that could sense damage or convert light stimulus in an electrical signal. PMID:27279425

Flightweight Carbon Nanotube Magnet Technology

NASA Technical Reports Server (NTRS)

Chapman, J. N.; Schmidt, H. J.; Ruoff, R. S.; Chandrasekhar, V.; Dikin, D. A.; Litchford, R. J.

2003-01-01

Virtually all plasma-based systems for advanced airborne/spaceborne propulsion and power depend upon the future availability of flightweight magnet technology. Unfortunately, current technology for resistive and superconducting magnets yields system weights that tend to counteract the performance advantages normally associated with advanced plasma-based concepts. The ongoing nanotechnology revolution and the continuing development of carbon nanotubes (CNT), however, may ultimately relieve this limitation in the near future. Projections based on recent research indicate that CNTs may achieve current densities at least three orders of magnitude larger than known superconductors and mechanical strength two orders of magnitude larger than steel. In fact, some published work suggests that CNTs are superconductors. Such attributes imply a dramatic increase in magnet performance-to-weight ratio and offer real hope for the construction of true flightweight magnets. This Technical Publication reviews the technology status of CNTs with respect to potential magnet applications and discusses potential techniques for using CNT wires and ropes as a winding material and as an integral component of the containment structure. The technology shortfalls are identified and a research and technology strategy is described that addresses the following major issues: (1) Investigation and verification of mechanical and electrical properties, (2) development of tools for manipulation and fabrication on the nanoscale, (3) continuum/molecular dynamics analysis of nanotube behavior when exposed to practical bending and twisting loads, and (4) exploration of innovative magnet fabrication techniques that exploit the natural attributes of CNTs.

Controllable deformation of salt water-filled carbon nanotubes using an electric field with application to molecular sieving

NASA Astrophysics Data System (ADS)

Ye, Hongfei; Zheng, Yonggang; Zhang, Zhongqiang; Zhang, Hongwu; Chen, Zhen

2016-08-01

Precisely controlling the deformation of carbon nanotubes (CNTs) has practical application in the development of nanoscale functional devices, although it is a challenging task. Here, we propose a novel method to guide the deformation of CNTs through filling them with salt water and applying an electric field. With the electric field along the axial direction, the height of CNTs is enlarged by the axial electric force due to the internal ions and polar water molecules. Under an electric field with two mutually orthogonal components, the transverse electric force could further induce the bending deformation of CNTs. Based on the classical rod and beam theories, two mechanical models are constructed to verify and quantitatively describe the relationships between the tension and bending deformations of CNTs and the electric field intensity. Moreover, by means of the electric field-driven tension behavior of CNTs, we design a stretchable molecular sieve to control the flow rate of mixed gas and collect a single high-purity gas. The present work opens up new avenues in the design and fabrication of nanoscale controlling units.

Carbon Nanotube Nanoelectrode Array for Ultrasensitive DNA Detection

NASA Technical Reports Server (NTRS)

Li, Jun; Koehne, Jessica; Chen, Hua; Cassell, Alan; Ng, Hou Tee; Fan, Wendy; Ye, Qi; Han, Jie; Meyyappan, M.

2003-01-01

A reliable nanoelectrode array based on vertically aligned multi-walled carbon nanotubes (MWNTs) embedded in SiO2 is used for ultrasensitive DNA detection. Characteristic nanoelectrode behavior is observed using low-density MWNT arrays for measuring both bulk and surface immobilized redox species such as K4Fe(CN)6. The open-end of MWNTs present similar properties as graphite edge-plane electrodes with wide potential window, flexible chemical functionalities, and good biocompatibility. Oligonucleotide probes are selectively functionalized at the open ends cf the nanotube array and specifically hybridized with oligonucleotide targets. The guanine groups are employed as the signal moieties in the electrochemical measurements. Ru(bpy)3(2+) mediator is used to further amplify the guanine oxidation signal. The hybridization of subattomoles of PCR amplified DNA targets is detected electrochemically by combining the MWNT nanoelectrode array with the Ru(bpy)32' amplification mechanism. This system provides a general platform of molecular diagnostics for applications requiring ultrahigh sensitivity, high-degree of miniaturization, and simple sample preparations.

Fabricating Copper Nanotubes by Electrodeposition

NASA Technical Reports Server (NTRS)

Yang, E. H.; Ramsey, Christopher; Bae, Youngsam; Choi, Daniel

2009-01-01

Copper tubes having diameters between about 100 and about 200 nm have been fabricated by electrodeposition of copper into the pores of alumina nanopore membranes. Copper nanotubes are under consideration as alternatives to copper nanorods and nanowires for applications involving thermal and/or electrical contacts, wherein the greater specific areas of nanotubes could afford lower effective thermal and/or electrical resistivities. Heretofore, copper nanorods and nanowires have been fabricated by a combination of electrodeposition and a conventional expensive lithographic process. The present electrodeposition-based process for fabricating copper nanotubes costs less and enables production of copper nanotubes at greater rate.

Adsorption properties of the molecule resveratrol on CNT(8,0-10) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations

NASA Astrophysics Data System (ADS)

Sheikhi, Masoome; Shahab, Siyamak; Khaleghian, Mehrnoosh; Hajikolaee, Fatemeh Haji; Balakhanava, Iryna; Alnajjar, Radwan

2018-05-01

In the present work the adsorption properties of the molecule Resveratrol (RSV) (trans-3,5,4‧-Trihydroxystilbene) on CNT(8,0-10) nanotube was investigated by Density Functional Theory (DFT) in the gaseous phase for the first time. The non-bonded interaction effects of compounds RSV and CNT(8,0-10) nanotube on the electronic properties, chemical shift tensors and natural charge were determined and discussed. The electronic spectra of the RSV and the complex CNT(8,0-10)/RSV in the gaseous phase were calculated by Time Dependent Density Functional Theory (TD-DFT) for investigation of the maximum wavelength value of the RSV before and after the non-bonded interaction with the CNT(8,0-10) nanotube and molecular orbitals involved in the formation of absorption spectrum of the complex RSV at maximum wavelength.

Mechanism of axial strain effects on friction in carbon nanotube rotating bearings.

PubMed

Huang, Jianzhang; Han, Qiang

2018-08-10

A systematic study of axial strain effects on friction in carbon nanotube bearings is conducted in this paper. The relationships between friction and axial strains are determined by implementing molecular dynamics simulations. It is found that the dependence of friction on velocity and temperature is altered by axial strains. The mechanism of strain effects is revealed through numerical and theoretical analyses. Based on phonon computations, axial strain effects tune friction by adjusting the distribution of the phonon frequency density, which affects the transfer efficiency of orderly kinetic energy into disorderly thermal energy. The findings in this work advance the understanding of friction in carbon nanotubes and suggest the great potential of axial strain effects on tuning friction in nanodevice applications.

Single Walled Carbon Nanotube Based Air Pocket Encapsulated Ultraviolet Sensor.

PubMed

Kim, Sun Jin; Han, Jin-Woo; Kim, Beomseok; Meyyappan, M

2017-11-22

Carbon nanotube (CNT) is a promising candidate as a sensor material for the sensitive detection of gases/vapors, biomarkers, and even some radiation, as all these external variables affect the resistance and other properties of nanotubes, which forms the basis for sensing. Ultraviolet (UV) radiation does not impact the nanotube properties given the substantial mismatch of bandgaps and therefore, CNTs have never been considered for UV sensing, unlike the popular ZnO and other oxide nanwires. It is well-known that UV assists the adsorption/desorption characteristics of oxygen on carbon nanotubes, which changes the nanotube resistance. Here, we demonstrate a novel sensor structure encapsulated with an air pocket, where the confined air is responsible for the UV sensing mechanism and assures sensor stability and repeatability over time. In addition to the protection from any contamination, the air pocket encapsulated sensor offers negligible baseline drift and fast recovery compared to previously reported sensors. The air pocket isolated from the outside environment can act as a stationary oxygen reservoir, resulting in consistent sensor characteristics. Furthermore, this sensor can be used even in liquid environments.

Study of detecting mechanism of carbon nanotubes gas sensor based on multi-stable stochastic resonance model.

PubMed

Jingyi, Zhu

2015-01-01

The detecting mechanism of carbon nanotubes gas sensor based on multi-stable stochastic resonance (MSR) model was studied in this paper. A numerically stimulating model based on MSR was established. And gas-ionizing experiment by adding electronic white noise to induce 1.65 MHz periodic component in the carbon nanotubes gas sensor was performed. It was found that the signal-to-noise ratio (SNR) spectrum displayed 2 maximal values, which accorded to the change of the broken-line potential function. The experimental results of gas-ionizing experiment demonstrated that periodic component of 1.65 MHz had multiple MSR phenomena, which was in accordance with the numerical stimulation results. In this way, the numerical stimulation method provides an innovative method for the detecting mechanism research of carbon nanotubes gas sensor.

Structures of water molecules in carbon nanotubes under electric fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Winarto,; Takaiwa, Daisuke; Yamamoto, Eiji

2015-03-28

Carbon nanotubes (CNTs) are promising for water transport through membranes and for use as nano-pumps. The development of CNT-based nanofluidic devices, however, requires a better understanding of the properties of water molecules in CNTs because they can be very different from those in the bulk. Using all-atom molecular dynamics simulations, we investigate the effect of axial electric fields on the structure of water molecules in CNTs having diameters ranging from (7,7) to (10,10). The water dipole moments were aligned parallel to the electric field, which increases the density of water inside the CNTs and forms ordered ice-like structures. The electricmore » field induces the transition from liquid to ice nanotubes in a wide range of CNT diameters. Moreover, we found an increase in the lifetime of hydrogen bonds for water structures in the CNTs. Fast librational motion breaks some hydrogen bonds, but the molecular pairs do not separate and the hydrogen bonds reform. Thus, hydrogen bonds maintain the water structure in the CNTs, and the water molecules move collectively, decreasing the axial diffusion coefficient and permeation rate.« less

Computational Nanotechnology of Molecular Materials, Electronics and Machines

NASA Technical Reports Server (NTRS)

Srivastava, D.; Biegel, Bryan A. (Technical Monitor)

2002-01-01

This viewgraph presentation covers carbon nanotubes, their characteristics, and their potential future applications. The presentation include predictions on the development of nanostructures and their applications, the thermal characteristics of carbon nanotubes, mechano-chemical effects upon carbon nanotubes, molecular electronics, and models for possible future nanostructure devices. The presentation also proposes a neural model for signal processing.

Self-assembly of single-wall carbon nanotubes during the cooling process of hot carbon gas.

PubMed

Wen, Yushi; Zheng, Ke; Long, Xinping; Li, Ming; Xue, Xianggui; Dai, Xiaogan; Deng, Chuan

2018-04-25

In this work, self-assembly mechanism of single-wall carbon nanotube (SWCNT) during the annealing process of hot gaseous carbon is presented using reactive force field (ReaxFF)-based reactive molecular simulations. A series of simulations were performed on the evolution of reactive carbon gas. The simulation results show that the reactive carbon gas can be assembled into regular SWCNT without a catalyst. Five distinct stages of SWCNT self-assembly are proposed. For some initial configurations, the CNT was found to spin at an ultra-high rate after the nucleation. Graphical abstract Self-assembly process of single-wall carbon nanotube from the annealing of hot gaseous carbon.

Molecular dynamics calculation of rotational diffusion coefficient of a carbon nanotube in fluid.

PubMed

Cao, Bing-Yang; Dong, Ruo-Yu

2014-01-21

Rotational diffusion processes are correlated with nanoparticle visualization and manipulation techniques, widely used in nanocomposites, nanofluids, bioscience, and so on. However, a systematical methodology of deriving this diffusivity is still lacking. In the current work, three molecular dynamics (MD) schemes, including equilibrium (Green-Kubo formula and Einstein relation) and nonequilibrium (Einstein-Smoluchowski relation) methods, are developed to calculate the rotational diffusion coefficient, taking a single rigid carbon nanotube in fluid argon as a case. We can conclude that the three methods produce same results on the basis of plenty of data with variation of the calculation parameters (tube length, diameter, fluid temperature, density, and viscosity), indicative of the validity and accuracy of the MD simulations. However, these results have a non-negligible deviation from the theoretical predictions of Tirado et al. [J. Chem. Phys. 81, 2047 (1984)], which may come from several unrevealed factors of the theory. The three MD methods proposed in this paper can also be applied to other situations of calculating rotational diffusion coefficient.

Carbon nanotubes based vacuum gauge

NASA Astrophysics Data System (ADS)

Rudyk, N. N.; Il'in, O. I.; Il'ina, M. V.; Fedotov, A. A.; Klimin, V. S.; Ageev, O. A.

2017-11-01

We have created an ionization type Vacuum gauge with sensor element based on an array of vertically aligned carbon nanotubes. Obtained asymmetrical current-voltage characteristics at different voltage polarity on the electrode with the CNTs. It was found that when applying a negative potential on an electrode with the CNTs, the current in the gap is higher than at a positive potential. In the pressure range of 1 ÷ 103 Torr vacuum gauge sensitivity was 6 mV/Torr (at a current of 4.5·10-5 A) and in the range of 10-5 ÷ 1 Torr was 10 mV/Torr (at a current of 1.3·10-5 A). It is shown that the energy efficiency of vacuum gauge can be increased in the case where electrode with CNT operates as an emitter of electrons.

Systematic Conversion of Single Walled Carbon Nanotubes into n-type Thermoelectric Materials by Molecular Dopants

PubMed Central

Nonoguchi, Yoshiyuki; Ohashi, Kenji; Kanazawa, Rui; Ashiba, Koji; Hata, Kenji; Nakagawa, Tetsuya; Adachi, Chihaya; Tanase, Tomoaki; Kawai, Tsuyoshi

2013-01-01

Thermoelectrics is a challenging issue for modern and future energy conversion and recovery technology. Carbon nanotubes are promising active thermoelectic materials owing to their narrow bandgap energy and high charge carrier mobility, and they can be integrated into flexible thermoelectrics that can recover any waste heat. We here report air-stable n-type single walled carbon nanotubes with a variety of weak electron donors in the range of HOMO level between ca. −4.4 eV and ca. −5.6 eV, in which partial uphill electron injection from the dopant to the conduction band of single walled carbon nanotubes is dominant. We display flexible films of the doped single walled carbon nanotubes possessing significantly large thermoelectric effect, which is applicable to flexible ambient thermoelectric modules. PMID:24276090

Wire-shaped perovskite solar cell based on TiO2 nanotubes

NASA Astrophysics Data System (ADS)

Wang, Xiaoyan; Kulkarni, Sneha A.; Li, Zhen; Xu, Wenjing; Batabyal, Sudip K.; Zhang, Sam; Cao, Anyuan; Wong, Lydia Helena

2016-05-01

In this work, a wire-shaped perovskite solar cell based on TiO2 nanotube (TNT) arrays is demonstrated for the first time by integrating a perovskite absorber on TNT-coated Ti wire. Anodization was adopted for the conformal growth of TNTs on Ti wire, together with the simultaneous formation of a compact TiO2 layer. A sequential step dipping process is employed to produce a uniform and compact perovskite layer on top of TNTs with conformal coverage as the efficient light absorber. Transparent carbon nanotube film is wrapped around Ti wire as the hole collector and counter electrode. The integrated perovskite solar cell wire by facile fabrication approaches shows a promising future in portable and wearable textile electronics.

Density functional theory (DFT) study of a new novel bionanosensor hybrid; tryptophan/Pd doped single walled carbon nanotube

NASA Astrophysics Data System (ADS)

Yoosefian, Mehdi; Etminan, Nazanin

2016-07-01

In order to explore a new novel L-amino acid/transition metal doped single walled carbon nanotube based biosensor, density functional theory calculations were studied. These hybrid structures of organic-inorganic nanobiosensors are able to detect the smallest amino acid building block of proteins. The configurations of amine and carbonyl group coordination of tryptophan aromatic amino acid adsorbed on Pd/doped single walled carbon nanotube were compared. The frontier molecular orbital theory, quantum theory atom in molecule and natural bond orbital analysis were performed. The molecular electrostatic potential and the electron density surfaces were constructed. The calculations indicated that the Pd/SWCNT was sensitive to tryptophan suggesting the importance of interaction with biological molecule and potential detecting application. The proposed nanobiosensor represents a highly sensitive detection of protein at ultra-low concentration in diagnosis applications.

Temperature Dependence of the Thermal Conductivity of Single Wall Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Osman, Mohamed A.; Srivastava, Deepak

2000-01-01

The thermal conductivity of several single wall carbon nanotubes (CNT) has been calculated over a temperature range of 100-500 K using molecular dynamics simulations with Tersoff-Brenner potential for C-C interactions. In all cases, starting from similar values at 100K, thermal conductivities show a peaking behavior before falling off at higher temperatures. The peak position shifts to higher temperatures for nanotubes of larger diameter, and no significant dependence on the tube chirality is observed. It is shown that this phenomenon is due to onset of Umklapp scattering, which shifts to higher temperatures for nanotubes of larger diameter.

Development of a Fabrication Path for Au-Organothiol-Carbon Nanotube Molecular Junctions

NASA Astrophysics Data System (ADS)

Moscatello, Jason

2011-04-01

Silicon electronics is at the scaling limit and new approaches are necessary. Nanomaterials have significant promise in addressing this problem and each has its own potentially useful properties; yet making the material is only the first step in harnessing those properties. Transitioning from developing materials to integrating them into devices is no small endeavor - placement, wiring, etc. are nontrivial on the nanoscale. This talk details work done at Michigan Tech developing a fabrication process for Molecular Electronic Junctions (MEJs). The goal is to study the lifetime of MEJs containing strong bonds because short lifetime is the largest limiting factor in many MEJs. It is important that the physics studied remains accurate even if the size is scaled down and the MEJs are arranged into arrays - two things that are necessary for MEJs to be used commercially. In addition the process is widely usable, since it only utilizes inexpensive and/or common processes (e.g. dielectrophoresis and photolithography). An overview of the fabrication process will be detailed, along with carbon nanotube (top electrode) placement by dielectrophoresis, and initial results.

Visual Servoing-Based Nanorobotic System for Automated Electrical Characterization of Nanotubes inside SEM.

PubMed

Ding, Huiyang; Shi, Chaoyang; Ma, Li; Yang, Zhan; Wang, Mingyu; Wang, Yaqiong; Chen, Tao; Sun, Lining; Toshio, Fukuda

2018-04-08

The maneuvering and electrical characterization of nanotubes inside a scanning electron microscope (SEM) has historically been time-consuming and laborious for operators. Before the development of automated nanomanipulation-enabled techniques for the performance of pick-and-place and characterization of nanoobjects, these functions were still incomplete and largely operated manually. In this paper, a dual-probe nanomanipulation system vision-based feedback was demonstrated to automatically perform 3D nanomanipulation tasks, to investigate the electrical characterization of nanotubes. The XY-position of Atomic Force Microscope (AFM) cantilevers and individual carbon nanotubes (CNTs) were precisely recognized via a series of image processing operations. A coarse-to-fine positioning strategy in the Z-direction was applied through the combination of the sharpness-based depth estimation method and the contact-detection method. The use of nanorobotic magnification-regulated speed aided in improving working efficiency and reliability. Additionally, we proposed automated alignment of manipulator axes by visual tracking the movement trajectory of the end effector. The experimental results indicate the system's capability for automated measurement electrical characterization of CNTs. Furthermore, the automated nanomanipulation system has the potential to be extended to other nanomanipulation tasks.

Visual Servoing-Based Nanorobotic System for Automated Electrical Characterization of Nanotubes inside SEM

PubMed Central

Ding, Huiyang; Shi, Chaoyang; Ma, Li; Yang, Zhan; Wang, Mingyu; Wang, Yaqiong; Chen, Tao; Sun, Lining; Toshio, Fukuda

2018-01-01

The maneuvering and electrical characterization of nanotubes inside a scanning electron microscope (SEM) has historically been time-consuming and laborious for operators. Before the development of automated nanomanipulation-enabled techniques for the performance of pick-and-place and characterization of nanoobjects, these functions were still incomplete and largely operated manually. In this paper, a dual-probe nanomanipulation system vision-based feedback was demonstrated to automatically perform 3D nanomanipulation tasks, to investigate the electrical characterization of nanotubes. The XY-position of Atomic Force Microscope (AFM) cantilevers and individual carbon nanotubes (CNTs) were precisely recognized via a series of image processing operations. A coarse-to-fine positioning strategy in the Z-direction was applied through the combination of the sharpness-based depth estimation method and the contact-detection method. The use of nanorobotic magnification-regulated speed aided in improving working efficiency and reliability. Additionally, we proposed automated alignment of manipulator axes by visual tracking the movement trajectory of the end effector. The experimental results indicate the system’s capability for automated measurement electrical characterization of CNTs. Furthermore, the automated nanomanipulation system has the potential to be extended to other nanomanipulation tasks. PMID:29642495

Nanoscale Etching and Indentation of Silicon(001) Surface with Carbon Nanotube Tips

NASA Technical Reports Server (NTRS)

Dzegilenko, Fendor N.; Srivastava, Deepak; Saini, Subhash

1998-01-01

The possibility of nanoscale etching and indentation of Si(001)(2x1) surface by (8,0) and (10,10) carbon nanotube tips is demonstrated, for the first time, by classical molecular dynamics simulations employing Tersoff's many-body potential for a mixed C/Si/Ge system. In the nanotube tip barely touching the surface scenario atomistic etching is observed, where as in the nanoindentation scenario nanotube tip penetrates the surface without much hindrance. The results are explained in terms of the relative strength of C-C, C-Si, and Si-Si bonds.

Induction heating process of ferromagnetic filled carbon nanotubes based on 3-D model

NASA Astrophysics Data System (ADS)

Wiak, Sławomir; Firych-Nowacka, Anna; Smółka, Krzysztof; Pietrzak, Łukasz; Kołaciński, Zbigniew; Szymański, Łukasz

2017-12-01

Since their discovery by Iijima in 1991 [1], carbon nanotubes have sparked unwavering interest among researchers all over the world. This is due to the unique properties of carbon nanotubes (CNTs). Carbon nanotubes have excellent mechanical and electrical properties with high chemical and thermal stability. In addition, carbon nanotubes have a very large surface area and are hollow inside. This gives a very broad spectrum of nanotube applications, such as in combination with polymers as polymer composites in the automotive, aerospace or textile industries. At present, many methods of nanotube synthesis are known [2, 3, 4, 5, 6]. It is also possible to use carbon nanotubes in biomedical applications [7, 8, 9, 10, 11, 12, 13, 14], including the destruction of cancer cells using iron-filled carbon nanotubes in the hyperthermia process. Computer modelling results of Fe-CNTs induction heating process are presented in the paper. As an object used for computer model creation, Fe-CNTs were synthesized by the authors using CCVD technique.

Multi-scale Rule-of-Mixtures Model of Carbon Nanotube/Carbon Fiber/Epoxy Lamina

NASA Technical Reports Server (NTRS)

Frankland, Sarah-Jane V.; Roddick, Jaret C.; Gates, Thomas S.

2005-01-01

A unidirectional carbon fiber/epoxy lamina in which the carbon fibers are coated with single-walled carbon nanotubes is modeled with a multi-scale method, the atomistically informed rule-of-mixtures. This multi-scale model is designed to include the effect of the carbon nanotubes on the constitutive properties of the lamina. It included concepts from the molecular dynamics/equivalent continuum methods, micromechanics, and the strength of materials. Within the model both the nanotube volume fraction and nanotube distribution were varied. It was found that for a lamina with 60% carbon fiber volume fraction, the Young's modulus in the fiber direction varied with changes in the nanotube distribution, from 138.8 to 140 GPa with nanotube volume fractions ranging from 0.0001 to 0.0125. The presence of nanotube near the surface of the carbon fiber is therefore expected to have a small, but positive, effect on the constitutive properties of the lamina.

Modelling the nonlinear behaviour of double walled carbon nanotube based resonator with curvature factors

NASA Astrophysics Data System (ADS)

Patel, Ajay M.; Joshi, Anand Y.

2016-10-01

This paper deals with the nonlinear vibration analysis of a double walled carbon nanotube based mass sensor with curvature factor or waviness, which is doubly clamped at a source and a drain. Nonlinear vibrational behaviour of a double-walled carbon nanotube excited harmonically near its primary resonance is considered. The double walled carbon nanotube is harmonically excited by the addition of an excitation force. The modelling involves stretching of the mid plane and damping as per phenomenon. The equation of motion involves four nonlinear terms for inner and outer tubes of DWCNT due to the curved geometry and the stretching of the central plane due to the boundary conditions. The vibrational behaviour of the double walled carbon nanotube with different surface deviations along its axis is analyzed in the context of the time response, Poincaré maps and Fast Fourier Transformation diagrams. The appearance of instability and chaos in the dynamic response is observed as the curvature factor on double walled carbon nanotube is changed. The phenomenon of Periodic doubling and intermittency are observed as the pathway to chaos. The regions of periodic, sub-harmonic and chaotic behaviour are clearly seen to be dependent on added mass and the curvature factors in the double walled carbon nanotube. Poincaré maps and frequency spectra are used to explicate and to demonstrate the miscellany of the system behaviour. With the increase in the curvature factor system excitations increases and results in an increase of the vibration amplitude with reduction in excitation frequency.

Peptide nanotube-modified electrodes for enzyme-biosensor applications.

PubMed

Yemini, Miri; Reches, Meital; Gazit, Ehud; Rishpon, Judith

2005-08-15

The fabrication and notably improved performance of composite electrodes based on modified self-assembled diphenylalanine peptide nanotubes is described. Peptide nanotubes were attached to gold electrodes, and we studied the resulting electrochemical behavior using cyclic voltammetry and chronoamperometry. The peptide nanotube-based electrodes demonstrated a direct and unmediated response to hydrogen peroxide and NADH at a potential of +0.4 V (vs SCE). This biosensor enables a sensitive determination of glucose by monitoring the hydrogen peroxide produced by an enzymatic reaction between the glucose oxidase attached to the peptide nanotubes and glucose. In addition, the marked electrocatalytic activity toward NADH enabled a sensitive detection of ethanol using ethanol dehydrogenase and NAD+. The peptide nanotube-based amperometric biosensor provides a potential new tool for sensitive biosensors and biomolecular diagnostics.

Molecular dynamics simulation of a nanofluidic energy absorption system: effects of the chiral vector of carbon nanotubes.

PubMed

Ganjiani, Sayed Hossein; Hossein Nezhad, Alireza

2018-02-14

A Nanofluidic Energy Absorption System (NEAS) is a novel nanofluidic system with a small volume and weight. In this system, the input mechanical energy is converted to surface tension energy during liquid infiltration in the nanotube. The NEAS is made of a mixture of nanoporous material particles in a functional liquid. In this work, the effects of the chiral vector of a carbon nanotube (CNT) on the performance characteristics of the NEAS are investigated by using molecular dynamics simulation. For this purpose, six CNTs with different diameters for each type of armchair, zigzag and chiral, and several chiral CNTs with different chiral vectors (different values of indices (m,n)) are selected and studied. The results show that in the chiral CNTs, the contact angle shows the hydrophobicity of the CNT, and infiltration pressure is reduced by increasing the values of m and n (increasing the CNT diameter). Contact angle and infiltration pressure are decreased by almost 1.4% and 9% at all diameters, as the type of CNT is changed from chiral to zigzag and then to armchair. Absorbed energy density and efficiency are also decreased by increasing m and n and by changing the type of CNT from chiral to zigzag and then to armchair.

Molecular Dynamics Study of Surfactant Self-Assembly on Single-Walled Carbon Nanotubes (SWCNTs)

NASA Astrophysics Data System (ADS)

Phelan, Frederick, Jr.

2015-03-01

Single-walled carbon nanotubes (SWNCTs) are materials with structural, electronic and optical properties that make them attractive for a myriad of advanced technology applications. Increased adaptation of these materials requires advancement in separation techniques which enables them to be sorted with increased reliability into monodisperse fractions with respect to length and chirality. Most separation techniques currently in use rely on dispersion of tubes in aqueous solution using surfactants. This results in a colloidal mixture in which tubes are packed and individually dispersed in a surfactant shell. Understanding the structure and properties of the SWCNT-surfactant complex at the molecular level, and how this is affected by chirality, will help to improve separations processes. In this work, we study the structure and properties of SWCNT-surfactant colloidal complexes using all-atom molecular dynamics. Self-assembled structures are computed for a number of combinations SWCNT/surfactant, and also, co-surfactant mixtures for the bile salt surfactant sodium deoxycholate (DOC) and the anionic surfactant sodium dodecyl sulfate (SDS). From the radial distribution function we estimate the size of the SWCNT hydration layer, and use that information to compute the buoyant densities of unfilled tubes for a number of concentrations. Estimates of the change in hydrodynamic radius with increased surfactant packing and the binding energies of the individual surfactants are also obtained.

Vibrational energy transfer between carbon nanotubes and liquid water: a molecular dynamics study.

PubMed

Nelson, Tammie R; Chaban, Vitaly V; Kalugin, Oleg N; Prezhdo, Oleg V

2010-04-08

The rates and magnitudes of vibrational energy transfer between single-wall carbon nanotubes (CNTs) and water are investigated by classical molecular dynamics. The interactions between the CNT and solvent confined inside of the tube, the CNT and solvent surrounding the tube, as well as the solvent inside and outside of the tube are considered for the (11,11), (15,15), and (19,19) armchair CNTs. The vibrational energy transfer exhibits two time scales, subpicosecond and picosecond, of roughly equal importance. Solvent molecules confined within CNTs are more strongly coupled to the tubes than the outside molecules. The energy exchange is facilitated by slow collective motions, including CNT radial breathing modes (RBM). The transfer rate between CNTs and the inside solvent shows strong dependence on the CNT diameter. In smaller tubes, the transfer is faster and the solvent coupling to RBMs is stronger. The magnitude of the CNT-outside solvent interaction scales with the CNT surface area, while that of the CNT-inside solvent exhibits scaling that is intermediate between the CNT volume and surface. The Coulomb interaction between the solvent molecules inside and outside of the CNTs is much weaker than the CNT-solvent interactions. The results indicate that the excitation energy supplied to CNTs in chemical and biological applications is rapidly deposited to the active molecular agents and should remain localized sufficiently long in order to perform the desired function.

Consideration of critical axial properties of pristine and defected carbon nanotubes under compression.

PubMed

Ranjbartoreh, A R; Su, D; Wang, G

2012-06-01

Carbon nanotubes are hexagonally configured carbon atoms in cylindrical structures. Exceptionally high mechanical strength, electrical conductivity, surface area, thermal stability and optical transparency of carbon nanotubes outperformed other known materials in numerous advanced applications. However, their mechanical behaviors under practical loading conditions remain to be demonstrated. This study investigates the critical axial properties of pristine and defected single- and multi-walled carbon nanotubes under axial compression. Molecular dynamics simulation method has been employed to consider the destructive effects of Stone-Wales and atom vacancy defects on mechanical properties of armchair and zigzag carbon nanotubes under compressive loading condition. Armchair carbon nanotube shows higher axial stability than zigzag type. Increase in wall number leads to less susceptibility of multi-walled carbon nanotubes to defects and higher stability of them under axial compression. Atom vacancy defect reveals higher destructive effect than Stone-Wales defect on mechanical properties of carbon nanotubes. Critical axial strain of single-walled carbon nanotube declines by 67% and 26% due to atom vacancy and Stone-Wales defects.

Single-walled carbon nanotubes based chemiresistive genosensor for label-free detection of human rheumatic heart disease

NASA Astrophysics Data System (ADS)

Singh, Swati; Kumar, Ashok; Khare, Shashi; Mulchandani, Ashok; Rajesh

2014-11-01

A specific and ultrasensitive, label free single-walled carbon nanotubes (SWNTs) based chemiresistive genosensor was fabricated for the early detection of Streptococcus pyogenes infection in human causing rheumatic heart disease. The mga gene of S. pyogenes specific 24 mer ssDNA probe was covalently immobilized on SWNT through a molecular bilinker, 1-pyrenemethylamine, using carbodiimide coupling reaction. The sensor was characterized by the current-voltage (I-V) characteristic curve and scanning electron microscopy. The sensing performance of the sensor was studied with respect to changes in conductance in SWNT channel based on hybridization of the target S. pyogenes single stranded genomic DNA (ssG-DNA) to its complementary 24 mer ssDNA probe. The sensor shows negligible response to non-complementary Staphylococcus aureus ssG-DNA, confirming the specificity of the sensor only with S. pyogenes. The genosensor exhibited a linear response to S. pyogenes G-DNA from 1 to1000 ng ml-1 with a limit of detection of 0.16 ng ml-1.

Structure, electronic properties, and aggregation behavior of hydroxylated carbon nanotubes.

PubMed

López-Oyama, A B; Silva-Molina, R A; Ruíz-García, J; Gámez-Corrales, R; Guirado-López, R A

2014-11-07

We present a combined experimental and theoretical study to analyze the structure, electronic properties, and aggregation behavior of hydroxylated multiwalled carbon nanotubes (OH-MWCNT). Our MWCNTs have average diameters of ~2 nm, lengths of approximately 100-300 nm, and a hydroxyl surface coverage θ~0.1. When deposited on the air/water interface the OH-MWCNTs are partially soluble and the floating units interact and link with each other forming extended foam-like carbon networks. Surface pressure-area isotherms of the nanotube films are performed using the Langmuir balance method at different equilibration times. The films are transferred into a mica substrate and atomic force microscopy images show that the foam like structure is preserved and reveals fine details of their microstructure. Density functional theory calculations performed on model hydroxylated carbon nanotubes show that low energy atomic configurations are found when the OH groups form molecular islands on the nanotube's surface. This patchy behavior for the OH species is expected to produce nanotubes having reduced wettabilities, in line with experimental observations. OH doping yields nanotubes having small HOMO-LUMO energy gaps and generates a nanotube → OH direction for the charge transfer leading to the existence of more hole carriers in the structures. Our synthesized OH-MWCNTs might have promising applications.

Laser nanostructuring 3-D bioconstruction based on carbon nanotubes in a water matrix of albumin

NASA Astrophysics Data System (ADS)

Gerasimenko, Alexander Y.; Ichkitidze, Levan P.; Podgaetsky, Vitaly M.; Savelyev, Mikhail S.; Selishchev, Sergey V.

2016-04-01

3-D bioconstructions were created using the evaporation method of the water-albumin solution with carbon nanotubes (CNTs) by the continuous and pulsed femtosecond laser radiation. It is determined that the volume structure of the samples created by the femtosecond radiation has more cavities than the one created by the continuous radiation. The average diameter for multi-walled carbon nanotubes (MWCNTs) samples was almost two times higher (35-40 nm) than for single-walled carbon nanotubes (SWCNTs) samples (20-30 nm). The most homogenous 3-D bioconstruction was formed from MWCNTs by the continuous laser radiation. The hardness of such samples totaled up to 370 MPa at the nanoscale. High strength properties and the resistance of the 3-D bioconstructions produced by the laser irradiation depend on the volume nanotubes scaffold forming inside them. The scaffold was formed by the electric field of the directed laser irradiation. The covalent bond energy between the nanotube carbon molecule and the oxygen of the bovine serum albumin aminoacid residue amounts 580 kJ/mol. The 3-D bioconstructions based on MWCNTs and SWCNTs becomes overgrown with the cells (fibroblasts) over the course of 72 hours. The samples based on the both types of CNTs are not toxic for the cells and don't change its normal composition and structure. Thus the 3-D bioconstructions that are nanostructured by the pulsed and continuous laser radiation can be applied as implant materials for the recovery of the connecting tissues of the living body.

pH sensor based on boron nitride nanotubes.

PubMed

Huang, Q; Bando, Y; Zhao, L; Zhi, C Y; Golberg, D

2009-10-14

A submicrometer-sized pH sensor based on biotin-fluorescein-functionalized multiwalled BN nanotubes with anchored Ag nanoparticles is designed. Intrinsic pH-dependent photoluminescence and Raman signals in attached fluorescein molecules enhanced by Ag nanoparticles allow this novel nanohybrid to perform as a practical pH sensor. It is able to work in a submicrometer-sized space. For example, the sensor may determine the environmental pH of sub-units in living cells where a traditional optical fiber sensor fails because of spatial limitations.

pH sensor based on boron nitride nanotubes

NASA Astrophysics Data System (ADS)

Huang, Q.; Bando, Y.; Zhao, L.; Zhi, C. Y.; Golberg, D.

2009-10-01

A submicrometer-sized pH sensor based on biotin-fluorescein-functionalized multiwalled BN nanotubes with anchored Ag nanoparticles is designed. Intrinsic pH-dependent photoluminescence and Raman signals in attached fluorescein molecules enhanced by Ag nanoparticles allow this novel nanohybrid to perform as a practical pH sensor. It is able to work in a submicrometer-sized space. For example, the sensor may determine the environmental pH of sub-units in living cells where a traditional optical fiber sensor fails because of spatial limitations.

Molecular precursor derived silicon boron carbonitride/carbon nanotube and silicon oxycarbide/carbon nanotube composite nanowires for energy based applications

NASA Astrophysics Data System (ADS)

Bhandavat, Romil

Molecular precursor derived ceramics (also known as polymer-derived ceramics or PDCs) are high temperature glasses that have been studied for applications involving operation at elevated temperatures. Prepared from controlled thermal degradation of liquid-phase organosilicon precursors, these ceramics offer remarkable engineering properties such as resistance to crystallization up to 1400 °C, semiconductor behavior at high temperatures and intense photoluminescence. These properties are a direct result of their covalent bonded amorphous network and free (-sp2) carbon along with mixed Si/B/C/N/O bonds, which otherwise can not be obtained through conventional ceramic processing techniques. This thesis demonstrates synthesis of a unique core/shell type nanowire structure involving either siliconboroncarbonitride (SiBCN) or siliconoxycarbide (SiOC) as the shell with carbon nanotube (CNT) acting as the core. This was made possible by liquid phase functionalization of CNT surfaces with respective polymeric precursor (e.g., home-made boron-modified polyureamethylvinylsilazane for SiBCN/CNT and commercially obtained polysiloxane for SiOC/CNT), followed by controlled pyrolysis in inert conditions. This unique architecture has several benefits such as high temperature oxidation resistance (provided by the ceramic shell), improved electrical conductivity and mechanical toughness (attributed to the CNT core) that allowed us to explore its use in energy conversion and storage devices. The first application involved use of SiBCN/CNT composite as a high temperature radiation absorbant material for laser thermal calorimeter. SiBCN/CNT spray coatings on copper substrate were exposed to high energy laser beams (continuous wave at 10.6 mum 2.5 kW CO2 laser, 10 seconds) and resulting change in its microstructure was studied ex-situ. With the aid of multiple techniques we ascertained the thermal damage resistance to be 15 kW/cm -2 with optical absorbance exceeding 97%. This represents

Molecular Dynamics Modeling of Carbon Nanotube Composite Fracture Using ReaxFF

NASA Technical Reports Server (NTRS)

Jensen, Benjamin D.; Wise, Kristopher E.; Odegard, Gregory M.

2016-01-01

Carbon nanotube (CNT) fiber reinforced composites with specific tensile strengths and moduli approaching those of aerospace grade carbon fiber composites have recently been reported. This achievement was enabled by the emerging availability of high N/tex yarns in kilometer-scale quantities. While the production of this yarn is an impressive advance, its strength is still much lower than that of the individual CNTs comprising the yarn. Closing this gap requires understanding load transfer between CNTs at the nanometer dimensional scale. This work uses reactive molecular dynamics simulations to gain an understanding at the nanometer scale of the key factors that determine CNT nanocomposite mechanical performance, and to place more realistic upper bounds on the target properties. While molecular dynamics simulations using conventional force fields can predict elastic properties, the ReaxFF reactive forcefield can also model fracture behavior because of its ability to accurately describe bond breaking and formation during a simulation. The upper and lower bounds of CNT composite properties are investigated by comparing systems composed of CNTs continuously connected across the periodic boundary with systems composed of finite length CNTs. These lengths, effectively infinite for the continuous tubes and an aspect ratio of 13 for the finite length case, result from practical limitations on the number of atoms that can be included in a simulation. Experimentally measured aspect ratios are typically on the order of 100,000, so the calculated results should represent upper and lower limits on experimental mechanical properties. Finally, the effect of various degrees of covalent crosslinking between the CNTs and amorphous carbon matrix is considered to identify the amount of CNT-matrix covalent bonding that maximizes overall composite properties.

Water Adsorption on Clean and Defective Anatase TiO2 (001) Nanotube Surfaces: A Surface Science Approach.

PubMed

Kenmoe, Stephane; Lisovski, Oleg; Piskunov, Sergei; Bocharov, Dmitry; Zhukovskii, Yuri F; Spohr, Eckhard

2018-05-31

We use ab initio molecular dynamics simulations to study the adsorption of thin water films with 1 and 2 ML coverage on anatase TiO 2 (001) nanotubes. The nanotubes are modeled as 2D slabs, which consist of partially constrained and partially relaxed structural motifs from nanotubes. The effect of anion doping on the adsorption is investigated by substituting O atoms with N and S impurities on the nanotube slab surface. Due to strain-induced curvature effects, water adsorbs molecularly on defect-free surfaces via weak bonds on Ti sites and H bonds to surface oxygens. While the introduction of an S atom weakens the interaction of the surface with water, which adsorbs molecularly, the presence of an N impurity renders the surface more reactive to water, with a proton transfer from the water film and the formation of an NH group at the N site. At 2 ML coverage, a further surface-assisted proton transfer takes place in the water film, resulting in the formation of an OH - group and an NH 2 + cationic site on the surface.

Excited State Dynamics in Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Miyamoto, Yoshiyuki

2004-03-01

Carbon nanotube, one of the most promising materials for nano-technology, still suffers from its imperfection in crystalline structure that will make performance of nanotube behind theoretical limit. From the first-principles simulations, I propose efficient methods to overcome the imperfection. I show that photo-induced ion dynamics can (1) identify defects in nanotubes, (2) stabilize defected nanotubes, and (3) purify contaminated nanotubes. All of these methods can be alternative to conventional heat treatments and will be important techniques for realizing nanotube-devices. Ion dynamics under electronic excitation has been simulated with use of the computer code FPSEID (First-Principles Simulation tool for Electron Ion Dynamics) [1], which combines the time-dependent density functional method [2] to classical molecular dynamics. This very challenging approach is time-consuming but can automatically treat the level alternation of differently occupied states, and can observe initiation of non-adiabatic decay of excitation. The time-dependent Kohn-Sham equation has been solved by using the Suzuki-Trotter split operator method [3], which is a numerically stable method being suitable for plane wave basis, non-local pseudopotentials, and parallel computing. This work has been done in collaboration with Prof. Angel Rubio, Prof. David Tomanek, Dr. Savas Berber and Mina Yoon. Most of present calculations have been done by using the SX5 Vector-Parallel system in the NEC Fuchu-plant, and the Earth Simulator in Yokohama Japan. [1] O. Sugino and Y. Miyamoto, Phys. Rev. B59, 2579 (1999); ibid, B66 089901(E) (2001) [2] E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984). [3] M. Suzuki, J. Phys. Soc. Jpn. 61, L3015 (1992).

Adsorption of nucleic acid bases and amino acids on single-walled carbon and boron nitride nanotubes: a first-principles study.

PubMed

Zheng, Jiaxin; Song, Wei; Wang, Lu; Lu, Jing; Luo, Guangfu; Zhou, Jing; Qin, Rui; Li, Hong; Gao, Zhengxiang; Lai, Lin; Li, Guangping; Mei, Wai Ning

2009-11-01

We study the adsorptions of nucleic acid bases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) and four amino acids phenylalanine, tyrosine, tryptophan, alanine on the single-walled carbon nanotubes (SWCNTs) and boron nitride nanotubes (SWBNNTs) by using density functional theory. We find that the aromatic content plays a critical role in the adsorption. The adsorptions of nucleic acid bases and amino acids on the (7, 7) SWBNNT are stronger than those on the (7, 7) SWCNT. Oxidative treatment of SWCNTs favors the adsorption of biomolecules on nanotubes.

A highly durable fuel cell electrocatalyst based on double-polymer-coated carbon nanotubes.

PubMed

Berber, Mohamed R; Hafez, Inas H; Fujigaya, Tsuyohiko; Nakashima, Naotoshi

2015-11-23

Driven by the demand for the commercialization of fuel cell (FC) technology, we describe the design and fabrication of a highly durable FC electrocatalyst based on double-polymer-coated carbon nanotubes for use in polymer electrolyte membrane fuel cells. The fabricated electrocatalyst is composed of Pt-deposited polybenzimidazole-coated carbon nanotubes, which are further coated with Nafion. By using this electrocatalyst, a high FC performance with a power density of 375 mW/cm(2) (at 70 ˚C, 50% relative humidity using air (cathode)/H2(anode)) was obtained, and a remarkable durability of 500,000 accelerated potential cycles was recorded with only a 5% loss of the initial FC potential and 20% loss of the maximum power density, which were far superior properties compared to those of the membrane electrode assembly prepared using carbon black in place of the carbon nanotubes. The present study indicates that the prepared highly durable fuel cell electrocatalyst is a promising material for the next generation of PEMFCs.

Enhancing and optimizing electronic transport in biphenyl derivative single-molecule junctions attached to carbon nanotubes electrodes

NASA Astrophysics Data System (ADS)

Reis-Silva, J. C.; Ferreira, D. F. S.; Leal, J. F. P.; Pinheiro, F. A.; Del Nero, J.

2017-02-01

We investigate, by means of ab initio calculations based on non-equilibrium Green's function method coupled to density function theory, electronic transport in molecular junctions composed of biphenyl (BP) and biphenyl within (-2H+) defect (BP2D) molecules attached to metallic (9,0) carbon nanotubes. We demonstrate that the BP2D junction exhibits unprecedented electronic transport properties, and that its conductance can be up to three orders of magnitude higher than biphenyl single-molecule junctions. These findings are explained in terms of the non-planar molecular conformation of BP2D, and of the stronger electronic coupling between the BP2D molecule and the organic electrodes, which confers high stability to the junction. Our results suggest that BP2D attached to carbon nanotubes can be explored as an efficient and highly stable platform in single-molecule electronics with extraordinary transport properties.

Scaffolds based on hyaluronan and carbon nanotubes gels.

PubMed

Arnal-Pastor, M; Tallà Ferrer, C; Herrero Herrero, M; Martínez-Gómez Aldaraví, A; Monleón Pradas, M; Vallés-Lluch, A

2016-10-01

Physico-chemical and mechanical properties of hyaluronic acid/carbon nanotubes nanohybrids have been correlated with the proportion of inorganic nanophase and the preparation procedure. The mass fraction of -COOH functionalized carbon nanotubes was varied from 0 to 0.05. Hyaluronic acid was crosslinked with divinyl sulfone to improve its stability in aqueous media and allow its handling as a hydrogel. A series of samples was dried by lyophilization to obtain porous scaffolds whereas another was room-dried allowing the collapse of the hybrid structures. The porosity of the former, together with the tighter packing of hyaluronic acid chains, results in a lower water absorption and lower mechanical properties in the swollen state, because of the easier water diffusion. The presence of even a small amount of carbon nanotubes (mass fraction of 0.05) limits even more the swelling of the matrix, owing probably to hybrid interactions. These nanohybrids do not seem to degrade significantly during 14 days in water or enzymatic medium. © The Author(s) 2016.

A molecular dynamics and ab initio analysis of the electronic structure of single-walled carbon nanotubes adhered to a substrate

NASA Astrophysics Data System (ADS)

Van Der Geest, A. G.; Lu, Z.; Lusk, M. T.; Dunn, M. L.

2011-04-01

Single-wall nanotubes can adhere to planar surfaces via van der Waals forces, and this causes the tubes to deform. We use classical molecular dynamics to estimate this deformation and density functional theory to quantify its impact on electronic band structure. For (n,0) tubes, adhesion causes the maximum bandgap to rise more rapidly with diameter, but the value of the maximum is not affected. The influence of adhesion forces on bandgap was found to correlate with that associated with lateral, uniaxial compression for moderate values of adhesion energy and compressive distortion.

Label-free electrical detection using carbon nanotube-based biosensors.

PubMed

Maehashi, Kenzo; Matsumoto, Kazuhiko

2009-01-01

Label-free detections of biomolecules have attracted great attention in a lot of life science fields such as genomics, clinical diagnosis and practical pharmacy. In this article, we reviewed amperometric and potentiometric biosensors based on carbon nanotubes (CNTs). In amperometric detections, CNT-modified electrodes were used as working electrodes to significantly enhance electroactive surface area. In contrast, the potentiometric biosensors were based on aptamer-modified CNT field-effect transistors (CNTFETs). Since aptamers are artificial oligonucleotides and thus are smaller than the Debye length, proteins can be detected with high sensitivity. In this review, we discussed on the technology, characteristics and developments for commercialization in label-free CNT-based biosensors.

Carbon-Nanotube-Based Electrochemical Double-Layer Capacitor Technologies for Spaceflight Applications

NASA Technical Reports Server (NTRS)

Arepalli, S.; Fireman, H.; Huffman, C.; Maloney, P.; Nikolaev, P.; Yowell, L.; Kim, K.; Kohl, P. A.; Higgins, C. D.; Turano, S. P.

2005-01-01

Electrochemical double-layer capacitors, or supercapacitors, have tremendous potential as high-power energy sources for use in low-weight hybrid systems for space exploration. Electrodes based on single-wall carbon nanotubes (SWCNTs) offer exceptional power and energy performance due to the high surface area, high conductivity, and the ability to functionalize the SWCNTs to optimize capacitor properties. This paper will report on the preparation of electrochemical capacitors incorporating SWCNT electrodes and their performance compared with existing commercial technology. Preliminary results indicate that substantial increases in power and energy density are possible. The effects of nanotube growth and processing methods on electrochemical capacitor performance is also presented. The compatibility of different SWCNTs and electrolytes was studied by varying the type of electrolyte ions that accumulate on the high-surface-area electrodes.

Equivalent-Continuum Modeling With Application to Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Gates, Thomas S.; Nicholson, Lee M.; Wise, Kristopher E.

2002-01-01

A method has been proposed for developing structure-property relationships of nano-structured materials. This method serves as a link between computational chemistry and solid mechanics by substituting discrete molecular structures with equivalent-continuum models. It has been shown that this substitution may be accomplished by equating the vibrational potential energy of a nano-structured material with the strain energy of representative truss and continuum models. As important examples with direct application to the development and characterization of single-walled carbon nanotubes and the design of nanotube-based devices, the modeling technique has been applied to determine the effective-continuum geometry and bending rigidity of a graphene sheet. A representative volume element of the chemical structure of graphene has been substituted with equivalent-truss and equivalent continuum models. As a result, an effective thickness of the continuum model has been determined. This effective thickness has been shown to be significantly larger than the interatomic spacing of graphite. The effective thickness has been shown to be significantly larger than the inter-planar spacing of graphite. The effective bending rigidity of the equivalent-continuum model of a graphene sheet was determined by equating the vibrational potential energy of the molecular model of a graphene sheet subjected to cylindrical bending with the strain energy of an equivalent continuum plate subjected to cylindrical bending.

Fowler Nordheim theory of carbon nanotube based field emitters

NASA Astrophysics Data System (ADS)

Parveen, Shama; Kumar, Avshish; Husain, Samina; Husain, Mushahid

2017-01-01

Field emission (FE) phenomena are generally explained in the frame-work of Fowler Nordheim (FN) theory which was given for flat metal surfaces. In this work, an effort has been made to present the field emission mechanism in carbon nanotubes (CNTs) which have tip type geometry at nanoscale. High aspect ratio of CNTs leads to large field enhancement factor and lower operating voltages because the electric field strength in the vicinity of the nanotubes tip can be enhanced by thousand times. The work function of nanostructure by using FN plot has been calculated with reverse engineering. With the help of modified FN equation, an important formula for effective emitting area (active area for emission of electrons) has been derived and employed to calculate the active emitting area for CNT field emitters. Therefore, it is of great interest to present a state of art study on the complete solution of FN equation for CNTs based field emitter displays. This manuscript will also provide a better understanding of calculation of different FE parameters of CNTs field emitters using FN equation.

Encapsulation of cisplatin as an anti-cancer drug into boron-nitride and carbon nanotubes: Molecular simulation and free energy calculation.

PubMed

Roosta, Sara; Hashemianzadeh, Seyed Majid; Ketabi, Sepideh

2016-10-01

Encapsulation of cisplatin anticancer drug into the single walled (10, 0) carbon nanotube and (10, 0) boron-nitride nanotube was investigated by quantum mechanical calculations and Monte Carlo Simulation in aqueous solution. Solvation free energies and complexation free energies of the cisplatin@ carbon nanotube and cisplatin@ boron-nitride nanotube complexes was determined as well as radial distribution functions of entitled compounds. Solvation free energies of cisplatin@ carbon nanotube and cisplatin@ boron-nitride nanotube were -4.128kcalmol(-1) and -2457.124kcalmol(-1) respectively. The results showed that cisplatin@ boron-nitride nanotube was more soluble species in water. In addition electrostatic contribution of the interaction of boron- nitride nanotube complex and solvent was -281.937kcalmol(-1) which really more than Van der Waals and so the electrostatic interactions play a distinctive role in the solvation free energies of boron- nitride nanotube compounds. On the other hand electrostatic part of the interaction of carbon nanotube complex and solvent were almost the same as Van der Waals contribution. Complexation free energies were also computed to study the stability of related structures and the free energies were negative (-374.082 and -245.766kcalmol(-1)) which confirmed encapsulation of drug into abovementioned nanotubes. However, boron-nitride nanotubes were more appropriate for encapsulation due to their larger solubility in aqueous solution. Copyright © 2016 Elsevier B.V. All rights reserved.

Y{sub 2}O{sub 3}:Yb/Er nanotubes: Layer-by-layer assembly on carbon-nanotube templates and their upconversion luminescence properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Weishi; Shen, Jianfeng; Wan, Lei

2012-11-15

Graphical abstract: Well-shaped Y{sub 2}O{sub 3}:Yb/Er nanotubes have been successfully synthesized on a large scale via layer-by-layer assembly on carbon nanotubes templates followed by a subsequent heat treatment process. The as-prepared Y{sub 2}O{sub 3}:Yb/Er nanotubes show a strong red emission corresponding to the {sup 4}F{sub 9/2}–{sup 4}I{sub 15/2} transition of the Er{sup 3+} ions under excitation at 980 nm. Display Omitted Highlights: ► Well-shaped Y{sub 2}O{sub 3}:Yb/Er nanotubes have been successfully synthesized. ► CNTs were used as templates for Y{sub 2}O{sub 3}:Yb/Er nanotubes. ► LBL assembly and calcination were used for preparation of Y{sub 2}O{sub 3}:Yb/Er nanotubes. ► The as-preparedmore » Y{sub 2}O{sub 3}:Yb/Er nanotubes show a strong red emission. -- Abstract: Well-shaped Y{sub 2}O{sub 3}:Yb/Er nanotubes have been successfully synthesized on a large scale via layer-by-layer (LBL) assembly on carbon nanotubes (CNTs) templates followed by a subsequent heat treatment process. The crystal structure, element analysis, morphology and upconversion luminescence properties were characterized. XRD results demonstrate that the diffraction peaks of the samples calcinated at 800 °C or above can be indexed to the pure cubic phase of Y{sub 2}O{sub 3}. SEM images indicate that a large quantity of uniform and rough nanotubes with diameters of about 30–60 nm can be observed. The as-prepared Y{sub 2}O{sub 3}:Yb/Er nanotubes show a strong red emission corresponding to the {sup 4}F{sub 9/2}–{sup 4}I{sub 15/2} transition of the Er{sup 3+} ions under excitation at 980 nm, which have potential applications in such fields as nanoscale devices, molecular catalysts, nanobiotechnology, photonics and optoelectronics.« less

The environmental effect on the radial breathing mode of carbon nanotubes in water

NASA Astrophysics Data System (ADS)

Longhurst, M. J.; Quirke, N.

2006-06-01

We investigate, using molecular dynamics, the effect on the radial breathing mode (RBM) frequency of immersion in water for a range of single-walled carbon nanotubes. We find that nanotube-water interactions are responsible for an upshift in the RBM frequency of the order of 4-10 wave numbers. The upshift is comprised of two components: increased hydrostatic pressure on the nanotube due to curvature effects, and the dynamic coupling of the RBM with its solvation shell. In contrast to much of the current literature, we find that the latter of the two effects is dominant. This could serve as an innovative tool for determining the interaction potential between nanotubes/graphitic surfaces and fluids.

Analytical Calculation of Sensing Parameters on Carbon Nanotube Based Gas Sensors

PubMed Central

Akbari, Elnaz; Buntat, Zolkafle; Ahmad, Mohd Hafizi; Enzevaee, Aria; Yousof, Rubiyah; Iqbal, Syed Muhammad Zafar; Ahmadi, Mohammad Taghi.; Sidik, Muhammad Abu Bakar; Karimi, Hediyeh

2014-01-01

Carbon Nanotubes (CNTs) are generally nano-scale tubes comprising a network of carbon atoms in a cylindrical setting that compared with silicon counterparts present outstanding characteristics such as high mechanical strength, high sensing capability and large surface-to-volume ratio. These characteristics, in addition to the fact that CNTs experience changes in their electrical conductance when exposed to different gases, make them appropriate candidates for use in sensing/measuring applications such as gas detection devices. In this research, a model for a Field Effect Transistor (FET)-based structure has been developed as a platform for a gas detection sensor in which the CNT conductance change resulting from the chemical reaction between NH3 and CNT has been employed to model the sensing mechanism with proposed sensing parameters. The research implements the same FET-based structure as in the work of Peng et al. on nanotube-based NH3 gas detection. With respect to this conductance change, the I–V characteristic of the CNT is investigated. Finally, a comparative study shows satisfactory agreement between the proposed model and the experimental data from the mentioned research. PMID:24658617

Multifunctional Flexible Composites Based on Continuous Carbon Nanotube Fiber

DTIC Science & Technology

2014-07-28

fibers [1] The mechanical and electrical behavior of carbon nanotube fibers spun continuously from an aerogel is discussed. These fibers exhibit moderate...loading, demonstrates their potential for sensing applications in advanced composite materials. Insight into the failure behavior of the aerogel -spun...nanotube fibers is reported-the aerogel -spun fibers are observed to undergo mild to severe kinking due to tensile failure. This kinking is attributed to

Pressure Dependence of the Radial Breathing Mode of Carbon Nanotubes: The Effect of Fluid Adsorption

NASA Astrophysics Data System (ADS)

Longhurst, M. J.; Quirke, N.

2007-04-01

The pressure dependence of shifts in the vibrational modes of individual carbon nanotubes is strongly affected by the nature of the pressure transmitting medium as a result of adsorption at the nanotube surface. The adsorbate is treated as an elastic shell which couples with the radial breathing mode (RBM) of the nanotube via van der Waal interactions. Using analytical methods as well as molecular simulation, we observe a low frequency breathing mode for the adsorbed fluid at ˜50cm-1, as well as diameter dependent upshifts in the RBM frequency with pressure, suggesting metallic nanotubes may wet more than semiconducting ones.

Characterization of Carbon Nanotube Reinforced Nickel

NASA Technical Reports Server (NTRS)

Gill, Hansel; Hudson, Steve; Bhat, Biliyar; Munafo, Paul M. (Technical Monitor)

2002-01-01

Carbon nanotubes are cylindrical molecules composed of carbon atoms in a regular hexagonal arrangement. If nanotubes can be uniformly dispersed in a supporting matrix to form structural materials, the resulting structures could be significantly lighter and stronger than current aerospace materials. Work is currently being done to develop an electrolyte-based self-assembly process that produces a Carbon Nanotube/Nickel composite material with high specific strength. This process is expected to produce a lightweight metal matrix composite material, which maintains it's thermal and electrical conductivities, and is potentially suitable for applications such as advanced structures, space based optics, and cryogenic tanks.

Carbon nanotube-based coatings to induce flow enhancement in hydrophilic nanopores

NASA Astrophysics Data System (ADS)

Wagemann, Enrique; Walther, J. H.; Zambrano, Harvey A.

2016-11-01

With the emergence of the field of nanofluidics, the transport of water in hydrophilic nanopores has attracted intensive research due to its many promising applications. Experiments and simulations have found that flow resistance in hydrophilic nanochannels is much higher than those in macrochannels. Indeed, this might be attributed to significant fluid adsorption on the channel walls and to the effect of the increased surface to volume ratio inherent to the nanoconfinement. Therefore, it is desirable to explore strategies for drag reduction in nanopores. Recently, studies have found that carbon nanotubes (CNTs) feature ultrafast water flow rates which result in flow enhancements of 1 to 5 orders of magnitude compared to Hagen-Poiseuille predictions. In the present study, CNT-based coatings are considered to induce water flow enhancement in silica nanopores with different radius. We conduct atomistic simulations of pressurized water flow inside tubular silica nanopores with and without inner coaxial carbon nanotubes. In particular, we compute water density and velocity profiles, flow enhancement and slip lengths to understand the drag reduction capabilities of single- and multi-walled carbon nanotubes implemented as coating material in silica nanopores. We wish to thank partial funding from CRHIAM and FONDECYT project 11130559, computational support from DTU and NLHPC (Chile).

Thin and Flexible Carbon Nanotube-Based Pressure Sensors with Ultra-wide Sensing Range.

PubMed

Doshi, Sagar M; Thostenson, Erik T

2018-06-26

A scalable electrophoretic deposition (EPD) approach is used to create novel thin, flexible and lightweight carbon nanotube-based textile pressure sensors. The pressure sensors can be produced using an extensive variety of natural and synthetic fibers. These piezoresistive sensors are sensitive to pressures ranging from the tactile range (< 10 kPa), in the body weight range (~ 500 kPa), and very high pressures (~40 MPa). The EPD technique enables the creation of a uniform carbon nanotube-based nanocomposite coating, in the range of 250-750 nm thick, of polyethyleneimine (PEI) functionalized carbon nanotubes on non-conductive fibers. In this work, non-woven aramid fibers are coated by EPD onto a backing electrode followed by film formation onto the fibers creating a conductive network. The electrically conductive nanocomposite coating is firmly bonded to the fiber surface and shows piezoresistive electrical/mechanical coupling. The pressure sensor displays a large in-plane change in electrical conductivity with applied out-of-plane pressure. In-plane conductivity change results from fiber/fiber contact as well as the formation of a sponge-like piezoresistive nanocomposite "interphase" between the fibers. The resilience of the nanocomposite interphase enables sensing of high pressures without permanent changes to the sensor response, showing high repeatability.

Novel self-sensing carbon nanotube-based composites for rehabilitation of structural steel members

NASA Astrophysics Data System (ADS)

Ahmed, Shafique; Doshi, Sagar; Schumacher, Thomas; Thostenson, Erik T.; McConnell, Jennifer

2016-02-01

Fatigue and fracture are among the most critical forms of damage in metal structures. Fatigue damage can initiate from microscopic defects (e.g., surface scratches, voids in welds, and internal defects) and initiate a crack. Under cyclic loading, these cracks can grow and reach a critical level to trigger fracture of the member which leads to compromised structural integrity and, in some cases, catastrophic failure of the entire structure. In our research, we are investigating a solution using carbon nanotube-based sensing composites, which have the potential to simultaneously rehabilitate and monitor fatigue-cracked structural members. These composites consist of a fiber-reinforced polymer (FRP) layer and a carbon nanotube-based sensing layer, which are integrated to form a novel structural self-sensing material. The sensing layer is composed of a non-woven aramid fabric that is coated with carbon nanotubes (CNT) to form an electrically conductive network that is extremely sensitive to detecting deformation as well as damage accumulation via changes in the resistance of the CNT network. In this paper, we introduce the sensing concept, describe the manufacturing of a model sensing prototype, and discuss a set of small-scale laboratory experiments to examine the load-carrying capacity and damage sensing response.

High speed capacitor-inverter based carbon nanotube full adder.

PubMed

Navi, K; Rashtian, M; Khatir, A; Keshavarzian, P; Hashemipour, O

2010-03-18

Carbon Nanotube filed-effect transistor (CNFET) is one of the promising alternatives to the MOS transistors. The geometry-dependent threshold voltage is one of the CNFET characteristics, which is used in the proposed Full Adder cell. In this paper, we present a high speed Full Adder cell using CNFETs based on majority-not (Minority) function. Presented design uses eight transistors and eight capacitors. Simulation results show significant improvement in terms of delay and power-delay product in comparison to contemporary CNFET Adder Cells. Simulations were carried out using HSPICE based on CNFET model with 0.6 V VDD.

Molecular dynamics simulation of water in and around carbon nanotubes: A coarse-grained description

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pantawane, Sanwardhini; Choudhury, Niharendu, E-mail: nihcho@barc.gov.in

2016-05-23

In the present study, we intend to investigate behaviour of water in and around hydrophobic open ended carbon nanotubes (CNTs) using a coarse-grained, core-softened model potential for water. The model potential considered here for water has recently been shown to successfully reproduce dynamic, thermodynamic and structural anomalies of water. The epitome of the study is to understand the incarceration of this coarse-grained water in a single-file carbon nanotube. In order to examine the effect of fluid-water van der Waals interaction on the structure of fluid in and around the nanotube, we have simulated three different CNT-water systems with varying degreemore » of solute-water dispersion interaction. The analyses of the radial one-particle density profiles reveal varying degree of permeation and wetting of the CNT interior depending on the degree of fluid-solute attractive van der Waals interaction. A peak in the radial density profile slightly off the nanotube axis signifies a zigzag chain of water molecule around the CNT axis. The average numbers of water molecules inside the CNT have been shown to increase with the increase in fluid-water attractive dispersion interaction.« less

To probe the equivalence and opulence of nanocrystal and nanotube based dye-sensitized solar cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jyoti, Divya, E-mail: divyabathla17@gmail.com; Mohan, Devendra

2016-05-06

Dye-Sensitized solar cells based on TiO{sub 2} nanocrystal and TiO{sub 2} nanotubes have been fabricated by a simple sol-gel hydrothermal process and their performances have been compared. Current density and voltage (JV) characteristics and incident photon to current conversion efficiency (IPCE) plots have been set as criterion to check which one is better as a photoanode candidate in dye-sensitized solar cell. It has been observed that although open circuit voltage values for both type of cells do not differ much still, nanotube based dye-sensitized solar cells are more successful having an efficiency value of 7.28%.

Modeling of Laser Vaporization and Plume Chemistry in a Boron Nitride Nanotube Production Rig

NASA Technical Reports Server (NTRS)

Gnoffo, Peter A.; Fay, Catharine C.

2012-01-01

Flow in a pressurized, vapor condensation (PVC) boron nitride nanotube (BNNT) production rig is modeled. A laser provides a thermal energy source to the tip of a boron ber bundle in a high pressure nitrogen chamber causing a plume of boron-rich gas to rise. The buoyancy driven flow is modeled as a mixture of thermally perfect gases (B, B2, N, N2, BN) in either thermochemical equilibrium or chemical nonequilibrium assuming steady-state melt and vaporization from a 1 mm radius spot at the axis of an axisymmetric chamber. The simulation is intended to define the macroscopic thermochemical environment from which boron-rich species, including nanotubes, condense out of the plume. Simulations indicate a high temperature environment (T > 4400K) for elevated pressures within 1 mm of the surface sufficient to dissociate molecular nitrogen and form BN at the base of the plume. Modifications to Program LAURA, a finite-volume based solver for hypersonic flows including coupled radiation and ablation, are described to enable this simulation. Simulations indicate that high pressure synthesis conditions enable formation of BN vapor in the plume that may serve to enhance formation of exceptionally long nanotubes in the PVC process.

Structure, electronic properties, and aggregation behavior of hydroxylated carbon nanotubes

DOE Office of Scientific and Technical Information (OSTI.GOV)

López-Oyama, A. B.; Silva-Molina, R. A.; Ruíz-García, J.

2014-11-07

We present a combined experimental and theoretical study to analyze the structure, electronic properties, and aggregation behavior of hydroxylated multiwalled carbon nanotubes (OH–MWCNT). Our MWCNTs have average diameters of ∼2 nm, lengths of approximately 100–300 nm, and a hydroxyl surface coverage θ∼0.1. When deposited on the air/water interface the OH–MWCNTs are partially soluble and the floating units interact and link with each other forming extended foam-like carbon networks. Surface pressure-area isotherms of the nanotube films are performed using the Langmuir balance method at different equilibration times. The films are transferred into a mica substrate and atomic force microscopy images showmore » that the foam like structure is preserved and reveals fine details of their microstructure. Density functional theory calculations performed on model hydroxylated carbon nanotubes show that low energy atomic configurations are found when the OH groups form molecular islands on the nanotube's surface. This patchy behavior for the OH species is expected to produce nanotubes having reduced wettabilities, in line with experimental observations. OH doping yields nanotubes having small HOMO–LUMO energy gaps and generates a nanotube → OH direction for the charge transfer leading to the existence of more hole carriers in the structures. Our synthesized OH–MWCNTs might have promising applications.« less

Theoretical design of the cyclic lipopeptide nanotube as a molecular channel in the lipid bilayer, molecular dynamics and quantum mechanics approach.

PubMed

Khavani, Mohammad; Izadyar, Mohammad; Housaindokht, Mohammad Reza

2015-10-14

In this article, cyclic peptides (CP) with lipid substituents were theoretically designed. The dynamical behavior of the CP dimers and the cyclic peptide nanotube (CPNT) without lipid substituents in the solution (water and chloroform) during the 50 ns molecular dynamic (MD) simulations has been investigated. As a result, the CP dimers and CPNT in a non-polar solvent are more stable than in a polar solvent and CPNT is a good container for non-polar small molecules such as chloroform. The effect of the lipid substituents on the CP dimers and CPNT has been investigated in the next stage of our studies. Accordingly, these substituents increase the stability of the CP dimers and CPNT, significantly, in polar solvents. MM-PBSA and MM-GBSA calculations confirm that substitution has an important effect on the stability of the CP dimers and CPNT. Finally, the dynamical behavior of CPNT with lipid substituents in a fully hydrated DMPC bilayer shows the high ability of this structure for molecule transmission across the lipid membrane. This structure is stable enough to be used as a molecular channel. DFT calculations on the CP dimers in the gas phase, water and chloroform, indicate that H-bond formation is the driving force for dimerization. CP dimers are more stable in the gas phase in comparison to in solution. HOMO-LUMO orbital analysis indicates that the interaction of the CP units in the dimer structures is due to the molecular orbital interactions between the NH and CO groups.

Modeling of Interfacial Modification Effects on Thermal Conductivity of Carbon Nanotube Composites

NASA Technical Reports Server (NTRS)

Clancy, Thomas C.; Gates, Thomas S.

2006-01-01

The effect of functionalization of carbon nanotubes on the thermal conductivity of nanocomposites has been studied using a multi-scale modeling approach. These results predict that grafting linear hydrocarbon chains to the surface of a single wall carbon nanotube with covalent chemical bonds should result in a significant increase in the thermal conductivity of these nanocomposites. This is due to the decrease in the interfacial thermal (Kapitza) resistance between the single wall carbon nanotube and the surrounding polymer matrix upon chemical functionalization. The nanocomposites studied here consist of single wall carbon nanotubes in a bulk poly(ethylene vinyl acetate) matrix. The nanotubes are functionalized by end-grafting linear hydrocarbon chains of varying length to the surface of the nanotube. The effect which this functionalization has on the interfacial thermal resistance is studied by molecular dynamics simulation. Interfacial thermal resistance values are calculated for a range of chemical grafting densities and with several chain lengths. These results are subsequently used in an analytical model to predict the resulting effect on the bulk thermal conductivity of the nanocomposite.

Carbon nanotubes as vaccine scaffolds

PubMed Central

Scheinberg, David A.; McDevitt, Michael R.; Dao, Tao; Mulvey, Justin J.; Feinberg, Evan; Alidori, Simone

2013-01-01

Carbon nanotubes display characteristics that are potentially useful in their development as scaffolds for vaccine compositions. These features include stability in vivo, lack of intrinsic immunogenicity, low toxicity, and the ability to be appended with multiple copies of antigens. In addition, the particulate nature of carbon nanotubes and their unusual properties of rapid entry into antigen-presenting cells, such as dendritic cells, make them especially useful as carriers of antigens. Early attempts demonstrating carbon nanotube-based vaccines can be used in both infectious disease settings and cancer are promising. PMID:23899863

Ion Exclusion by Sub 2-nm Carbon Nanotube Pores

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fornasiero, F; Park, H G; Holt, J K

2008-04-09

Carbon nanotubes offer an outstanding platform for studying molecular transport at nanoscale, and have become promising materials for nanofluidics and membrane technology due to their unique combination of physical, chemical, mechanical, and electronic properties. In particular, both simulations and experiments have proved that fluid flow through carbon nanotubes of nanometer size diameter is exceptionally fast compared to what continuum hydrodynamic theories would predict when applied on this length scale, and also, compared to conventional membranes with pores of similar size, such as zeolites. For a variety of applications such as separation technology, molecular sensing, drug delivery, and biomimetics, selectivity ismore » required together with fast flow. In particular, for water desalination, coupling the enhancement of the water flux with selective ion transport could drastically reduce the cost of brackish and seawater desalting. In this work, we study the ion selectivity of membranes made of aligned double-walled carbon nanotubes with sub-2 nm diameter. Negatively charged groups are introduced at the opening of the carbon nanotubes by oxygen plasma treatment. Reverse osmosis experiments coupled with capillary electrophoresis analysis of permeate and feed show significant anion and cation rejection. Ion exclusion declines by increasing ionic strength (concentration) of the feed and by lowering solution pH; also, the highest rejection is observed for the A{sub m}{sup Z{sub A}} C{sub n}{sup Z{sub C}} salts (A=anion, C=cation, z= valence) with the greatest Z{sub A}/Z{sub C} ratio. Our results strongly support a Donnan-type rejection mechanism, dominated by electrostatic interactions between fixed membrane charges and mobile ions, while steric and hydrodynamic effects appear to be less important. Comparison with commercial nanofiltration membranes for water softening reveals that our carbon nanotube membranes provides far superior water fluxes for similar ion

A Critical Review of Glucose Biosensors Based on Carbon Nanomaterials: Carbon Nanotubes and Graphene

PubMed Central

Zhu, Zhigang; Garcia-Gancedo, Luis; Flewitt, Andrew J.; Xie, Huaqing; Moussy, Francis; Milne, William I.

2012-01-01

There has been an explosion of research into the physical and chemical properties of carbon-based nanomaterials, since the discovery of carbon nanotubes (CNTs) by Iijima in 1991. Carbon nanomaterials offer unique advantages in several areas, like high surface-volume ratio, high electrical conductivity, chemical stability and strong mechanical strength, and are thus frequently being incorporated into sensing elements. Carbon nanomaterial-based sensors generally have higher sensitivities and a lower detection limit than conventional ones. In this review, a brief history of glucose biosensors is firstly presented. The carbon nanotube and grapheme-based biosensors, are introduced in Sections 3 and 4, respectively, which cover synthesis methods, up-to-date sensing approaches and nonenzymatic hybrid sensors. Finally, we briefly outline the current status and future direction for carbon nanomaterials to be used in the sensing area. PMID:22778628

Alignment of Gold Nanoparticle-Decorated DNA Origami Nanotubes: Substrate Prepatterning versus Molecular Combing.

PubMed

Teschome, Bezu; Facsko, Stefan; Gothelf, Kurt V; Keller, Adrian

2015-11-24

DNA origami has become an established technique for designing well-defined nanostructures with any desired shape and for the controlled arrangement of functional nanostructures with few nanometer resolution. These unique features make DNA origami nanostructures promising candidates for use as scaffolds in nanoelectronics and nanophotonics device fabrication. Consequently, a number of studies have shown the precise organization of metallic nanoparticles on various DNA origami shapes. In this work, we fabricated large arrays of aligned DNA origami decorated with a high density of gold nanoparticles (AuNPs). To this end, we first demonstrate the high-yield assembly of high-density AuNP arrangements on DNA origami adsorbed to Si surfaces with few unbound background nanoparticles by carefully controlling the concentrations of MgCl2 and AuNPs in the hybridization buffer and the hybridization time. Then, we evaluate two methods, i.e., hybridization to prealigned DNA origami and molecular combing in a receding meniscus, with respect to their potential to yield large arrays of aligned AuNP-decorated DNA origami nanotubes. Because of the comparatively low MgCl2 concentration required for the efficient immobilization of the AuNPs, the prealigned DNA origami become mobile and displaced from their original positions, thereby decreasing the alignment yield. This increased mobility, on the other hand, makes the adsorbed origami susceptible to molecular combing, and a total alignment yield of 86% is obtained in this way.

Sequestration of Single-Walled Carbon Nanotubes in a Polymer

NASA Technical Reports Server (NTRS)

Bley, Richard A.

2007-01-01

Sequestration of single-walled carbon nanotubes (SWCNs) in a suitably chosen polymer is under investigation as a means of promoting the dissolution of the nanotubes into epoxies. The purpose of this investigation is to make it possible to utilize SWCNs as the reinforcing fibers in strong, lightweight epoxy-matrix/carbon-fiber composite materials. SWCNs are especially attractive for use as reinforcing fibers because of their stiffness and strength-to-weight ratio: Their Young s modulus has been calculated to be 1.2 TPa, their strength has been calculated to be as much as 100 times that of steel, and their mass density is only one-sixth that of steel. Bare SWCNs cannot be incorporated directly into composite materials of the types envisioned because they are not soluble in epoxies. Heretofore, SWCNS have been rendered soluble by chemically attaching various molecular chains to them, but such chemical attachments compromise their structural integrity. In the method now under investigation, carbon nanotubes are sequestered in molecules of poly(m-phenylenevinylene-co-2,5-dioctyloxy-p-phenylenevinylene) [PmPV]. The strength of the carbon nanotubes is preserved because they are not chemically bonded to the PmPV. This method exploits the tendency of PmPV molecules to wrap themselves around carbon nanotubes: the wrapping occurs partly because there exists a favorable interface between the conjugated face of a nanotube and the conjugated backbone of the polymer and partly because of the helical molecular structure of PmPV. The constituents attached to the polymer backbones (the side chains) render the PmPV-wrapped carbon nanotubes PmPV soluble in organic materials that, in turn, could be used to suspend the carbon nanotubes in epoxy precursors. At present, this method is being optimized: The side chains on the currently available form of PmPV are very nonpolar and unable to react with the epoxy resins and/or hardeners; as a consequence, SWCN/PmPV composites have been

Role of surfactants in carbon nanotubes density gradient separation.

PubMed

Carvalho, Elton J F; dos Santos, Maria Cristina

2010-02-23

Several strategies aimed at sorting single-walled carbon nanotubes (SWNT) by diameter and/or electronic structure have been developed in recent years. A nondestructive sorting method was recently proposed in which nanotube bundles are dispersed in water-surfactant solutions and submitted to ultracentrifugation in a density gradient. By this method, SWNTs of different diameters are distributed according to their densities along the centrifuge tube. A mixture of two anionic amphiphiles, namely sodium dodecylsulfate (SDS) and sodium cholate (SC), presented the best performance in discriminating nanotubes by diameter. We present molecular dynamics studies of the water-surfactant-SWNT system. The simulations revealed one aspect of the discriminating power of surfactants: they can actually be attracted toward the interior of the nanotube cage. The binding energies of SDS and SC on the outer nanotube surface are very similar and depend weakly on diameter. The binding inside the tubes, on the contrary, is strongly diameter dependent: SDS fits best inside tubes with diameters ranging from 8 to 9 A, while SC is best accommodated in larger tubes, with diameters in the range 10.5-12 A. The dynamics at room temperature showed that, as the amphiphile moves to the hollow cage, water molecules are dragged together, thereby promoting the nanotube filling. The resulting densities of filled SWNT are in agreement with measured densities.

Nanotube junctions

DOEpatents

Crespi, Vincent Henry; Cohen, Marvin Lou; Louie, Steven Gwon; Zettl, Alexander Karlwalte

2004-12-28

The present invention comprises a new nanoscale metal-semiconductor, semiconductor-semiconductor, or metal-metal junction, designed by introducing topological or chemical defects in the atomic structure of the nanotube. Nanotubes comprising adjacent sections having differing electrical properties are described. These nanotubes can be constructed from combinations of carbon, boron, nitrogen and other elements. The nanotube can be designed having different indices on either side of a junction point in a continuous tube so that the electrical properties on either side of the junction vary in a useful fashion. For example, the inventive nanotube may be electrically conducting on one side of a junction and semiconducting on the other side. An example of a semiconductor-metal junction is a Schottky barrier. Alternatively, the nanotube may exhibit different semiconductor properties on either side of the junction. Nanotubes containing heterojunctions, Schottky barriers, and metal-metal junctions are useful for microcircuitry.

Nanotube junctions

DOEpatents

Crespi, Vincent Henry; Cohen, Marvin Lou; Louie, Steven Gwon Sheng; Zettl, Alexander Karlwalter

2003-01-01

The present invention comprises a new nanoscale metal-semiconductor, semiconductor-semiconductor, or metal-metal junction, designed by introducing topological or chemical defects in the atomic structure of the nanotube. Nanotubes comprising adjacent sections having differing electrical properties are described. These nanotubes can be constructed from combinations of carbon, boron, nitrogen and other elements. The nanotube can be designed having different indices on either side of a junction point in a continuous tube so that the electrical properties on either side of the junction vary in a useful fashion. For example, the inventive nanotube may be electrically conducting on one side of a junction and semiconducting on the other side. An example of a semiconductor-metal junction is a Schottky barrier. Alternatively, the nanotube may exhibit different semiconductor properties on either side of the junction. Nanotubes containing heterojunctions, Schottky barriers, and metal-metal junctions are useful for microcircuitry.

Evaluation of carbon nanotube based copper nanoparticle composite for the efficient detection of agroviruses

USDA-ARS?s Scientific Manuscript database

Nanomaterials based sensors offer sensitivity and selectivity for the detection of a specific analyte-of-the-interest. Described here is a novel assay for the detection of a DNA sequence based on nanostructured carbon nanotubes/copper nanoparticles composite. This assay was modeled on strong electro...