Prediction of nonlocal scaling parameter for armchair and zigzag single-walled carbon nanotubes based on molecular structural mechanics, nonlocal elasticity and wave propagation

Atomic vibration in the Carbon Nanotubes (CNTs) gives rise to non-local interactions. In this paper, an expression for the non-local scaling parameter is derived as a function of the geometric and electronic properties of the rolled graphene sheet in single-walled CNTs. A self-consistent method is developed for the linearization of the problem of ultrasonic wave propagation in CNTs. We show that (i) the general three-dimensional elastic problem leads to a single non-local scaling parameter (e(0)), (ii) e(0) is almost constant irrespective of chirality of CNT in the case of longitudinal wave propagation, (iii) e(0) is a linear function of diameter of CNT for the case of torsional mode of wave propagation, (iv) e(0) in the case of coupled longitudinal-torsional modes of wave propagation, is a function which exponentially converges to that of axial mode at large diameters and to torsional mode at smaller diameters. These results are valid in the long-wavelength limit. (C) 2011 Elsevier Ltd. All rights reserved.

Effect of Zr4+-ion substitution in CeO2 on H2O2-assisted degradation of orange G

A series of Pd ion-substituted CeO2-ZrO2 solid solutions were synthesized using the solution combustion technique. H2O2-assisted degradation of orange G was carried out in the presence of the catalysts. The activity of the catalysts was found to increase with the introduction of the second component in the solid solution, as signified by an increase in the rate constants and lowering of activation energy. The study showed the involvement of lattice oxygen and the importance of reducibility of the compound for the reaction. (C) 2011 Elsevier B.V. All rights reserved.

Estimation of elasticity map of soft biological tissue mimicking phantom using laser speckle contrast analysis

Scattering of coherent light from scattering particles causes phase shift to the scattered light. The interference of unscattered and scattered light causes the formation of speckles. When the scattering particles, under the influence of an ultrasound (US) pressure wave, vibrate, the phase shift fluctuates, thereby causing fluctuation in speckle intensity. We use the laser speckle contrast analysis (LSCA) to reconstruct a map of the elastic property (Young's modulus) of soft tissue-mimicking phantom. The displacement of the scatters is inversely related to the Young's modulus of the medium. The elastic properties of soft biological tissues vary, many fold with malignancy. The experimental results show that laser speckle contrast (LSC) is very sensitive to the pathological changes in a soft tissue medium. The experiments are carried out on a phantom with two cylindrical inclusions of sizes 6 mm in diameter, separated by 8 mm between them. Three samples are made. One inclusion has Young's modulus E of 40 kPa. The second inclusion has either a Young's modulus E of 20 kPa, or scattering coefficient of mu'(s), = 3.00 mm(-1) or absorption coefficient of mu(a) = 0.03 mm(-1). The optical absorption (mu(a)), reduced scattering (mu'(s)) coefficient, and the Young's modulus of the background are mu(a) = 0.01 mm(-1), mu'(s) = 1.00 mm(-1) and 12kPa, respectively. The experiments are carried out on all three phantoms. On a phantom with two inclusions of Young's modulus of 20 and 40 kPa, the measured relative speckle image contrasts are 36.55% and 63.72%, respectively. Experiments are repeated on phantoms with inclusions of mu(a) = 0.03 mm-1, E = 40 kPa and mu'(s) = 3.00 mm(-1). The results show that it is possible to detect inclusions with contrasts in optical absorption, optical scattering, and Young's modulus. Studies of the variation of laser speckle contrast with ultrasound driving force for various values of mu(a), mu'(s), and Young's modulus of the tissue mimicking medium are also carried out. (C) 2011 American Institute of Physics. doi:10.1063/1.3592352]

Effect of molecular association and reactivity on substitution in chromium(III)-salprn complexes

A new chromium(III)-Schiff base complex, [Cr(5-chlorosalprn)(H2O)(2)]ClO4, where salprn=N,N'-propylenebis(salicylideneimine) has been prepared and characterized by electrospray ionization mass spectrometric (ESIMS) analysis and other spectroscopic techniques. Single crystal X-ray data reveal that the complex assumes a trans-diaquo structure, [Cr(C17H18Cl2N2O4)]ClO4.H2O. The effect of phenyl ring substituents on the rate of formation of [O=Cr-V Schiff base](+) has been investigated. The bimolecular rate constant for the formation of O=Cr-V species by the [Cr(Schiff base)(H2O)(2)]ClO4, where the Schiff base=salprn, (1) and 5-chlorosalprn, (2) with PhOI was compared. In the case of (2) the rate was found to be faster by an order of magnitude at pH=4 compared to (1). The introduction of a chloro-substituent on the phenyl ring not only influences the rate of redox reactivity but also the pKa values of aquo ligands of the complexes, indicating the difference in the electronic environment around the metal ion in both (1) and (2).

Intercalative pyrimido[4',5':4,5]thieno(2,3-b)quinolines induce apoptosis in leukemic cells: a comparative study of methoxy and morpholino substitution

DNA intercalating molecules are promising anticancer agents. Polycyclic aromatic molecules such as ellipticine intercalate into double-stranded DNA and affect major physiological functions. In the present study, we have characterized two molecules with the same chemical backbone but different side chains, namely 8-methoxy pyrimido[4',5':4,5]thieno (2,3-b)quinoline-4(3H)-one (MPTQ) and 4-morpholino pyrimido[4',5':4,5]thieno(2,3-b)quinoline (morpho-PTQ) at the 8th and 4th position, respectively. Although both MPTQ and morpho-PTQ show similar biophysical properties with high DNA affinity, here we show that they differ in their biological activities. We find that MPTQ is many fold more potent than morpho-PTQ and is cytotoxic against different leukemic cell lines. IC(50) value of methoxy PTQ was estimated between 2-15 A mu M among the leukemic cells studied, while it was more than 200 A mu M when morpho-PTQ was used. Cell cycle analysis shows an increase in sub-G1 phase, without any particular cell cycle arrest. Annexin V staining in conjunction with comet assay and DNA fragmentation suggest that MPTQ induces cytotoxicity by activating apoptosis. Thus the observed low IC(50) value of MPTQ makes it a promising cancer chemotherapeutic agent.

A Revisit to Capture the Entire Behavior of Ultrasonic Wave Dispersion Characteristics of Single Walled Carbon Nanotubes Based on Nonlocal Elasticity Theory and Flugge Shell Model

In this paper, an ultrasonic wave propagation analysis in single-walled carbon nanotube (SWCNT) is re-studied using nonlocal elasticity theory, to capture the whole behaviour. The SWCNT is modeled using Flugge's shell theory, with the wall having axial, circumferential and radial degrees of freedom and also including small scale effects. Nonlocal governing equations for this system are derived and wave propagation analysis is also carried out. The revisited nonlocal elasticity calculation shows that the wavenumber tends to infinite at certain frequencies and the corresponding wave velocity tends to zero at those frequencies indicating localization and stationary behavior. This frequency is termed as escape frequency. This behavior is observed only for axial and radial waves in SWCNT. It has been shown that the circumferential waves will propagate dispersively at higher frequencies in nonlocality. The magnitudes of wave velocities of circumferential waves are smaller in nonlocal elasticity as compared to local elasticity. We also show that the explicit expressions of cut-off frequency depend on the nonlocal scaling parameter and the axial wavenumber. The effect of axial wavenumber on the ultrasonic wave behavior in SWCNTs is also discussed. The present results are compared with the corresponding results (for first mode) obtained from ab initio and 3-D elastodynamic continuum models. The acoustic phonon dispersion relation predicted by the present model is in good agreement with that obtained from literature. The results are new and can provide useful guidance for the study and design of the next generation of nanodevices that make use of the wave propagation properties of single-walled carbon nanotubes.

Effect of co-substitution of Mn and Al on thermoelectric properties of chromium disilicide

CrSi2 was earlier reported to be an interesting thermoelectric material for high temperature applications because of its high oxidation resistance and good mechanical properties. In order to enhance its figure of merit, Mn at Cr site and Al at Si site were substituted into CrSi2. Our results indicate that Cr1-x Mn (x) Si2-x Al (x) solid solutions exhibit significantly lower thermal conductivity and a higher figure of merit than CrSi2.

Effect of chlorine substitution on triplet state structure of thioxanthone: A time-resolved resonance Raman study

Substitution plays an important role in determining the triplet state reactivity. In this paper, we have studied the effect of chlorine substitution on the triplet state structure and the reactivity of thioxanthone (TX). We have employed time-resolved resonance Raman technique to understand the structure of the lowest triplet excited state of 2-chlorothioxanthone (CTX). The experimental findings have been corroborated with the computational results using density functional theory. Akin to the parent compound (TX), coexistence of two lowest triplet states has been observed in case of CTX, which has been substantiated using resonant probe wavelength dependence study. The relative contribution of 3n-pi* to 3 pi-pi* to the equilibrated triplet state has been found to be more for CTX compared to TX suggesting increase in the triplet state reactivity after the substitution. The above observation has been further supported by the flash photolysis experiments. Copyright (C) 2013 John Wiley & Sons, Ltd.

Synthesis of a mixed-metal spinel, NiMn2O4, through site-selective substitution in MOF, (NiMn2){C6H3(COO)(3)}(2)]: synthesis, structure and magnetic studies

A mixed-metal metal-organic framework (MOF) compound NiMn2{C6H3(COO)(3)}(2)], I, is prepared hydrothermally by replacing one of the octahedral Mn2+ ions in Mn-3{C6H3(COO)(3)}(2)] by Ni2+ ions. Magnetic studies on I suggest antiferromagnetic interactions with weak canted antiferromagnetism below 8 K. On heating in flowing air I transforms to NiMn2O4 spinel at low temperature (T < 400 degrees C). The thermal decomposition of I at different temperatures results in NiMn2O4 with particle sizes in the nano regime. The nanoparticle nature of NiMn2O4 was confirmed using PXRD and TEM studies. Magnetic studies on the nanoparticles of NiMn2O4 indicate ferrimagnetism. The transition temperature of NiMn2O4 nanoparticles exhibits a direct correlation with the particle size. This study highlights the usefulness of MOF compound as a single-source precursor for the preparation of important ceramic oxides with better control on the stoichiometry and particle size.

Effect of zinc substitution on the nanocobalt ferrite powders for nanoelectronic devices

Zinc substituted cobalt ferrite powders {Co(1-x)ZnxFe2O4} (0.0 <= x <= 0.5) were prepared by the solution combustion method. The structural, morphological, magnetic and electrical properties of as synthesized samples were studied. Powder X-ray diffraction patterns reveals single phase, cubic spinel structure with space group No. Fd (3) over barm (227). As zinc concentration increases, the lattice constant increases and the crystallite size decreases. The minimum crystallite size of similar to 12 nm was observed for x = 0.5 composition. The synthesized ferrite compounds show ferrimagnetic behavior, with coercivity value of 10779 Oe (Hard ferrite) at 20 K and 1298 Oe (soft ferrite) at room temperature (RT). The maximum saturation magnetization recorded for the Co0.5Zn0.5Fe2O4 composition was 99.78 emu g(-1) and 63.83 emu g(-1) at 20 K and RT respectively. The dielectric parameters such as dielectric constant, loss tangent and AC conductivity were determined as a function of frequency at RT. The magnetic and dielectric properties of the samples illustrates that the materials were quite useful for the fabrication of nanoelectronic devices. (C) 2013 Elsevier B.V. All rights reserved.

A reexamination of some puzzling results in linearized elasticity

In this paper, we analyse three commonly discussed `flaws' of linearized elasticity theory and attempt to resolve them. The first `flaw' concerns cylindrically orthotropic material models. Since the work of Lekhnitskii (1968), there has been a growing body of work that continues to this day, that shows that infinite stresses arise with the use of a cylindrically orthotropic material model even in the case of linearized elasticity. Besides infinite stresses, interpenetration of matter is also shown to occur. These infinite stresses and interpenetration occur when the ratio of the circumferential Young modulus to the radial Young modulus is less than one. If the ratio is greater than one, then the stresses at the center of a spinning disk are found to be zero (recall that for an isotropic material model, the stresses are maximum at the center). Thus, the stresses go abruptly from a maximum value to a value of zero as the ratio is increased to a value even slightly above one! One of the explanations provided for this extremely anomalous behaviour is the failure of linearized elasticity to satisfy material frame-indifference. However, if this is the true cause, then the anomalous behaviour should also occur with the use of an isotropic material model, where, no such anomalies are observed. We show that the real cause of the problem is elsewhere and also show how these anomalies can be resolved. We also discuss how the formulation of linearized elastodynamics in the case of small deformations superposed on a rigid motion can be given in a succinct manner. Finally, we show how the long-standing problem of devising three compatibility relations instead of six can be resolved.

Effect of Zn substitution on the structural and magnetic properties of Ni-Co ferrites

A series of ferrite samples with the compositional formula, Ni0.5Co0.5-xZnxFe2O4 (0 <= x <= 0.5), was prepared using the citrate based sol gel method for the better understanding of zinc doping on the structural and magnetic properties. The Rietveld-refined X-ray diffraction data revealed that the samples are having cubic structure with the Fd-3m space group. The lattice parameter increased linearly with increasing Zn content. The surface morphology and stoichiometric ratio of the compositional elements were analyzed by scanning electron microscopy equipped with energy dispersive spectroscopy (EDS). EDS showed that the elemental ratios were stoichiometric. An examination of the magnetic properties revealed an increase in saturation magnetization with increasing Zn concentration up to x=0.3 and a decrease thereafter. These results could be explained using Neel's collinear two-sub-lattice model and three-sub-lattice non-collinear model suggested by Yafet and Kittel. The magnetic cubic anisotropy constant determined by the law of approach to saturation decreased with increasing Zn content. The underlying mechanism behind observed behavior was discussed qualitatively. (C) 2014 Elsevier Ltd and Techna Group S.r.l. All rights reserved.

Intense Acoustic Burst Ultrasound Modulated Optical Tomography for Elasticity Mapping of Soft Biological Tissue Mimicking Phantom: A Laser Speckle Contrast Analysis Study

This report addresses the assessment of variation in elastic property of soft biological tissues non-invasively using laser speckle contrast measurement. The experimental as well as the numerical (Monte-Carlo simulation) studies are carried out. In this an intense acoustic burst of ultrasound (an acoustic pulse with high power within standard safety limits), instead of continuous wave, is employed to induce large modulation of the tissue materials in the ultrasound insonified region of interest (ROI) and it results to enhance the strength of the ultrasound modulated optical signal in ultrasound modulated optical tomography (UMOT) system. The intensity fluctuation of speckle patterns formed by interference of light scattered (while traversing through tissue medium) is characterized by the motion of scattering sites. The displacement of scattering particles is inversely related to the elastic property of the tissue. We study the feasibility of laser speckle contrast analysis (LSCA) technique to reconstruct a map of the elastic property of a soft tissue-mimicking phantom. We employ source synchronized parallel speckle detection scheme to (experimentally) measure the speckle contrast from the light traversing through ultrasound (US) insonified tissue-mimicking phantom. The measured relative image contrast (the ratio of the difference of the maximum and the minimum values to the maximum value) for intense acoustic burst is 86.44 % in comparison to 67.28 % for continuous wave excitation of ultrasound. We also present 1-D and 2-D image of speckle contrast which is the representative of elastic property distribution.

Role of Cu2+ ions substitution in magnetic and conductivity behavior of nano-CoFe2O4

Cobalt copper ferrite nanopowders with composition Co1-xCu5Fe2O4 (0.0 <= x <= 0.5) was synthesized by solution combustion method. The powder X-ray diffraction studies reveal the formation of single ferrite phase with particle size of similar to 11-35 nm. Due to increase in electron density with in a material, X-ray density increase with increase of Cu2+ ions concentration. As Cu2+ ions concentration increases, saturation magnetization decreases from 38.5 to 26.7 emu g(-1). Further, the squareness ratio was found to be similar to 0.31-0.46 which was well below the typical value 1, which indicates the existence of single domain isolated ferrimagnetic samples. The dielectric and electrical modulus was studied over a frequency range of 1 Hz to 1 MHz at room temperature using the complex impedance spectroscopy technique. Impedance plots showed only one semi-circle which corresponds to the contributions of grain boundaries. The lower values of dielectric loss at higher frequency region may be quite useful for high frequency applications such as microwave devices. (C) 2014 Elsevier B.V. All rights reserved.