Controlled route to the fabrication of carbon and boron nitride nanoscrolls: A molecular dynamics investigation

Carbon nanoscrolls (graphene layers rolled up into papyrus-like tubular structures) are nanostructures with unique and interesting characteristics that could be exploited to build several new nanodevices. However, an efficient and controlled synthesis of these structures was not achieved yet, making its large scale production a challenge to materials scientists. Also, the formation process and detailed mechanisms that occur during its synthesis are not completely known. In this work, using fully atomistic molecular dynamics simulations, we discuss a possible route to nanoscrolls made from graphene layers deposited over silicon oxide substrates containing chambers/pits. The scrolling mechanism is triggered by carbon nanotubes deposited on the layers. The process is completely general and can be used to produce scrolls from other lamellar materials, like boron nitride, for instance. © 2013 American Institute of Physics.

Carbon nanotube-reinforced siloxane-PMMA hybrid coatings with high corrosion resistance

Siloxane-polymethyl methacrylate hybrid films containing functionalized multiwall carbon nanotubes (CNTs) were deposited by dip-coating on carbon steel substrates from a sol prepared by radical polymerization of methyl methacrylate and 3-methacryloxy propyl-trimethoxysilane, followed by hydrolytic co-polycondensation of tetraethoxysilane. The correlation between the structural properties and corrosion protection efficiency was studied as a function of the molar ratio of nanotubes carbon to silicon, varied in the range between 0.1% and 5%. 29Si nuclear magnetic resonance and thermogravimetric measurements have shown that hybrids containing carbon nanotubes have a similar degree of polycondensation and thermal stability as the undoped matrix and exhibit and excellent adhesion to the substrate. Microscopy and X-ray photoelectron spectroscopy results revealed a very good dispersion of carbon nanotubes in the hybrid matrix and the presence of carboxylic groups allowing covalent bonding with the end-siloxane nodes. Potentiodynamic polarization curves and electrochemical impedance spectroscopy results demonstrate that CNTs containing coatings maintain the excellent corrosion protection efficiency of the hybrids, showing even a superior performance in acidic solution. The nanocomposite structure acts as efficient corrosion barrier, increasing the total impedance by 4 orders of magnitude and reducing the current densities by more than 3 orders of magnitude, compared to the bare steel electrode. © 2013 Elsevier B.V. All rights reserved.

Developing descriptors to predict mechanical properties of nanotubes

Descriptors and quantitative structure property relationships (QSPR) were investigated for mechanical property prediction of carbon nanotubes (CNTs). 78 molecular dynamics (MD) simulations were carried out, and 20 descriptors were calculated to build quantitative structure property relationships (QSPRs) for Young's modulus and Poisson's ratio in two separate analyses: vacancy only and vacancy plus methyl functionalization. In the first analysis, C N2/CT (number of non-sp2 hybridized carbons per the total carbons) and chiral angle were identified as critical descriptors for both Young's modulus and Poisson's ratio. Further analysis and literature findings indicate the effect of chiral angle is negligible at larger CNT radii for both properties. Raman spectroscopy can be used to measure CN2/C T, providing a direct link between experimental and computational results. Poisson's ratio approaches two different limiting values as CNT radii increases: 0.23-0.25 for chiral and armchair CNTs and 0.10 for zigzag CNTs (surface defects <3%). In the second analysis, the critical descriptors were CN2/CT, chiral angle, and MN/CT (number of methyl groups per total carbons). These results imply new types of defects can be represented as a new descriptor in QSPR models. Finally, results are qualified and quantified against experimental data. © 2013 American Chemical Society.

Estudo e desenvolvimento de sensores biomiméticos baseados em materiais carbonáceos modificados com ftalocianinacobalto (II) para detecção amperométrica de metribuzin

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

High Dispersivity Bacterial Cellulose/Carbon Nanotube Nanocomposite for Sensor Applications

Bacterial cellulose (BC) has established to be a remarkably versatile biomaterial and can be used in wide variety of applied scientific endeavors, especially for medical devices. In fact, biomedical devices recently have gained a significant amount of attention because of increased interesting tissue-engineered products for both wound care and the regeneration of damaged or diseased organs. The architecture of BC materials can be engineered over length scales ranging from nano to macro by controlling the biofabrication process, besides, surface modifications bring a vital role in in vivo performance of biomaterials. In this work, bacterial cellulose fermentation was modified with carbon nanotubes for sensor applications and diseases diagnostic. SEM images showed that polymer modified-carbon nanotube (PVOH-carbon nanotube) produced well dispersed system and without agglomeration. Influences of carbon nanotube in bacterial cellulose were analyzed by FTIR. TGA showed higher thermal properties of developed bionanocomposites.

Benzoxazine Resin/Carbon Nanotube Nanostructured Composite's Degradation Kinetic

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Síntese de nanopartículas de prata suportadas sobre nanotubos de carbono de paredes múltiplas para eletrooxidação de benzeno

Silver nanoparticles (Ag) were deposited on multi-walled carbon nanotube by eletroless. The hybrid Ag/MWCNT was used in the modification of glassy carbon electrode (GC) surface. The electrochemical characterization confirmed the presence of Ag in the nanocomposite has been showed that the synthesis was successful. The GC electrode modified with Ag/MWCNT film was evaluated for electro-oxidation of benzene. The electrochemical behavior presented an improvement on the catalytic surface in relation to non-modified GC electrode. The anodic peak current increased the magnitude in three times when compared with the CG electrode modified only with MWCNT

Sintese e caracterização do compósito TixOy- MWCNT para fotodegradação de carbaril

In this study, a composite of titanium oxide (TixOy) and carbon nanotubes multi-walled (MWCNT) was synthesized on a titanium substrate using the sol-gel method. The electrode obtained (TixOy-MWCNT/Ti) was used to the photodegradation of Carbaryl. The morphology and structure of the TixOy-MWCNT composite were characterized by scanning electron microscopy (SEM), scanning electron microscopy by field emission (FEG-SEM) and X-ray diffraction (XRD). The electrode was evaluated for degradation of Carbaryl (0.9 mmol L-1) in phosphate buffer pH 6, and using chronoamperometry by applying a potential of +1,5 V for 1 h. Using the Ultraviolet-Visible test, the absorbance at 220 nm was collected every 15 min to calculate the percentage of Cabaryl´s degradation. Can be evaluated that the Carbaryl degradation using the TixOy-MWCNT/Ti electrode was 22% more efficient when compared with the electrode without the presence of titanium oxides (MWCNT / Ti)

Sensores eletroquímicos à base de nanomateriais carbonáceos e catalisadores biomiméticos para determinação de tetraciclina em diferentes tipos de amostras

Pós-graduação em Química - IQ

Influência da incorporação de nanofibras de poliamida 6 com e sem nanotubos de carbono como reforço de prótese parcial fixa adesiva

The aim of this study was to evaluate the behavior of reinforced composites with polyamide 6 fibers aligned (6000 rpm) and alignment (120 rpm) with or without CNT using the flexural strength test. After preparation of nanofibers aligned nylon 6 (6000 rpm) and alignment (120 rpm) with and without incorporation of nanotube carbon by the method of electrospinning, were performed one control group (n = 10) and 4 experimental groups (n = 40) G1: Control (just resin Charisma - Heraeus Kulzer) ;G2 Resin + N6 aligned (6000 rpm) + CNT; G3:Resin + N6 alignment (120 rpm) + CNT; G4: Resin + aligned ( 6000 rpm) N6. G5: Resin + N6 alignment (120 rpm). The fibers were cut to the dimensions of 0,3 x 15 mm and were applied an adhesive at the surface (Single Bond 2) for 5 min and cured. In the matrix, was added resin in the proximal box (Charisma A2, Heraeus Kulzer) and cured for 40 s. (power 1100 mW / cm²). A first layer of resin and on the resin was deposited. The resin layers specimens were light irradiated with three overlapping exposures delivered. For each resin layer were light irradiated for 40 sec. The samples were tested with a cross-speed of 1 mm / min, and a 50 Kgf at Universal testing machine (EMIC mod.DL2000). The Dunnet test showed that only the nanotube group was significantly different from the control group. The ANOVA two-way indicates that the nanotube factor was statistically significant (p < 0.05) and there is no interaction between factors and orientation nanotube. The presence of nanotube showed lower fracture resistance values for aligned and unaligned groups. The results of this study showed that the orientation of the fibers does not influence the strength of composite resins and the incorporation of nylon nanofibers with carbon nanotubes decreased the fracture resistance values. The presence of the fibers has not been able to improve the strength of the material in any of the...

Dispersed lipid liquid crystalline phases stabilized by a hydrophobically modified cellulose

Aqueous dispersions of monoolein (MO) with a commercial hydrophobically modified ethyl hydroxyethyl cellulose ether (HMEHEC) have been investigated with respect to the morphologies of the liquid crystalline nanoparticles. Only very low proportions of HMEHEC are accepted in the cubic and lamellar phases of the monoolein-water system. Due to the broad variation of composition and size of the commercial polymer, no other single-phase regions were found in the quasi-ternary system. Interactions of MO with different fractions of the HMEHEC sample induced the formation of lamellar and reversed hexagonal phases, identified from SAXD, polarization microscopy, and cryogenic TEM examinations. In excess water (more than 90 wt %) coarse dispersions are formed more or less spontaneously, containing particles of cubic phase from a size visible by the naked eye to small particles observed by cryoTEM. At high polymer/MO ratios, vesicles were frequently observed, often oligo-lamellar with inter-lamellar connections. After homogenization of the coarse dispersions in a microfluidizer, the large particles disappeared, apparently replaced by smaller cubic particles, often with vesicular attachments on the surfaces, and by vesicles or vesicular particles with a disordered interior. At the largest polymer contents no proper cubic particles were found directly after homogenization but mainly single-walled defected vesicles with a peculiar edgy appearance. During storage for 2 weeks, the dispersed particles changed toward more well-shaped cubic particles, even in dispersions with the highest polymer contents. In some of the samples with low polymer/MO ratio, dispersed particles of the reversed hexagonal type were found. A few of the homogenized samples were freeze-dried and rehydrated. Particles of essentially the same types, but with a less well-developed cubic character, were found after this treatment. © 2007 American Chemical Society.

Biomimetic sensor based on 5,10,15,20-tetrakis(pentafluorophenyl)-21H,23H- porphyrin iron (III) chloride and MWCNT for selective detection of 2,4-D

Exploitation of the electronic properties of carbon nanotubes for the development of voltammetric and amperometric sensors to monitor analytes of environmental relevance has increased in recent years. This work reports the development of a biomimetic sensor based on a carbon paste modified with 5,10,15,20-tetrakis(pentafluorophenyl)-21H,23H-porphyrin iron (III) chloride (a biomimetic catalyst of the P450 enzyme) and multi-wall carbon nanotubes (MWCNT), for the sensitive and selective detection of the herbicide 2,4- dichlorophenoxyacetic acid (2,4-D). The sensor was evaluated using cyclic voltammetry and amperometry, for electrochemical characterization and quantification purposes, respectively. Amperometric analyses were carried out at -100 mV vs. Ag/AgCl(KClsat), using a 0.1 mol L-1 phosphate buffer solution at pH 6.0 as the support electrolyte. Under these optimized analytical conditions, the sensor showed a linear response between 9.9 × 10-6 and 1.4 × 10-4 mol L-1, a sensitivity of 1.8 × 104 (±429) μA L mol -1, and limits of detection and quantification of 2.1 × 10 -6 and 6.8 × 10-6 mol L-1, respectively. The incorporation of functionalized MWCNT in the carbon paste resulted in a 10-fold increase in the response, compared to that of the biomimetic sensor without MWCNT. In addition, the low applied potential (-100 mV) used to obtain high sensitivity also contributed to the excellent selectivity of the proposed sensor. The viability of the application of this sensor for analysis of soil samples was confirmed by satisfactory recovery values, with a mean of 96% and RSD of 2.1% (n = 3). © 2013 Elsevier B.V.

Estudo da cinética de cristalização e de degradação de compósitos nanoestruturados de poliamida 6,6/nanotubos de carbonos

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estudo da cinética de cura e das propriedades térmicas da resina benzoxazina e de seus compósitos nanoestruturados

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)