Search results for: stimulated Brillouin scattering

Authors: Shreya Srivastava, Sushovan Ghosh, Sagnik Dey

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Aerosols directly affect Earth’s radiation budget by scattering and absorbing incoming solar radiation and outgoing terrestrial radiation. While the uncertainty in aerosol radiative forcing (ARF) has decreased over the years, it is still higher than that of greenhouse gas forcing, particularly in the South Asian region, due to high heterogeneity in their chemical properties. Understanding the Spatio-temporal heterogeneity of aerosol composition is critical in improving climate prediction. Studies using satellite data, in-situ and aircraft measurements, and models have investigated the Spatio-temporal variability of aerosol characteristics. In this study, we have taken aerosol data from Multi-angle Imaging Spectro-Radiometer (MISR) level-2 version 23 aerosol products retrieved at 4.4 km and radiation data from Clouds and the Earth’s Radiant Energy System (CERES, spatial resolution=1ox1o) for 21 years (2000-2021) over the Indian subcontinent. MISR aerosol product includes size and shapes segregated aerosol optical depth (AOD), Angstrom exponent (AE), and single scattering albedo (SSA). Additionally, 74 aerosol mixtures are included in version 23 data that is used for aerosol speciation. We have seasonally mapped aerosol optical and microphysical properties from MISR for India at quarter degrees resolution. Results show strong Spatio-temporal variability, with a constant higher value of AOD for the Indo-Gangetic Plain (IGP). The contribution of small-size particles is higher throughout the year, spatially during winter months. SSA is found to be overestimated where absorbing particles are present. The climatological map of short wave (SW) ARF at the top of the atmosphere (TOA) shows a strong cooling except in only a few places (values ranging from +2.5o to -22.5o). Cooling due to aerosols is higher in the absence of clouds. Higher negative values of ARF are found over the IGP region, given the high aerosol concentration above the region. Surface ARF values are everywhere negative for our study domain, with higher values in clear conditions. The results strongly correlate with AOD from MISR and ARF from CERES.

Keywords: aerosol Radiative forcing (ARF), aerosol composition, single scattering albedo (SSA), CERES

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Authors: Aasheesh Raturi, Vimal Kothiyal, P. D. Semalty

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We studied mechanical properties of Eucalyptus tereticornis using FT-NIR spectroscopy. Firstly, spectra were pre-processed to eliminate useless information. Then, prediction model was constructed by partial least squares regression. To study the influence of pre-processing on prediction of mechanical properties for NIR analysis of wood samples, we applied various pretreatment methods like straight line subtraction, constant offset elimination, vector-normalization, min-max normalization, multiple scattering. Correction, first derivative, second derivatives and their combination with other treatment such as First derivative + straight line subtraction, First derivative+ vector normalization and First derivative+ multiplicative scattering correction. The data processing methods in combination of preprocessing with different NIR regions, RMSECV, RMSEP and optimum factors/rank were obtained by optimization process of model development. More than 350 combinations were obtained during optimization process. More than one pre-processing method gave good calibration/cross-validation and prediction/test models, but only the best calibration/cross-validation and prediction/test models are reported here. The results show that one can safely use NIR region between 4000 to 7500 cm-1 with straight line subtraction, constant offset elimination, first derivative and second derivative preprocessing method which were found to be most appropriate for models development.

Keywords: FT-NIR, mechanical properties, pre-processing, PLS

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Authors: R. Vidyasagar, G. L. S. Vilela, B. M. Guiraldelli, A. B. Henriques, J. Moodera

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Nano-scaled magnetic systems that can have both magnetic and optical transitions controlled and manipulated by external means have received enormous research attention for their potential applications in magneto-optics and spintronic devices. Among several ferrimagnetic insulators, the Tm₃Fe₅O₁₂ (TmIG) has become a prototype material displaying huge perpendicular magnetic anisotropy. Nevertheless, the optical properties of nano-scale TnIG films have not yet been investigated. We report the observation of giant splitting in the optical transitions of high-quality thin films of Tm₃Fe₅O₁₂ (TmIG) grown by rf sputtering on gadolinium gallium garnet substrates (GGG-111) substrate. The optical absorbance profiles measured with optical absorption spectroscopy show a dual optical transition in visible frequency regimes attributed to the transitions of electrons from the O-2p valence band to the Fe-3d conduction band and from the O-2p valence band to the Fe-2p⁵3d⁶ excitonic states at the Γ-symmetric point of the TmIG Brillouin zone. When the thickness of the film is reduced from 120 nm to 7.5 nm, the 1st optical transition energy shifted from 2.98 to 3.11 eV ( ~130 meV), and the 2nd transition energy shifted from 2.62 to 2.56 eV (~ 60 meV). The giant band splitting of both transitions can be attributed to the population of excited states associated with the atomic modification pertaining to the compressive or tensile strains.

Keywords: optical transitions, thin films, ferrimagnetic insulator, strains

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Authors: M. Dhana Lakshmi, S. Sakthivel Murugan

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As light passes from source to observer in the water medium, it is scattered by the suspended particulate matter. This scattering effect will plague the captured images with non-uniform illumination, blurring details, halo artefacts, weak edges, etc. To overcome this, pixel normalization with an Amended Unsharp Mask (AUM) filter is proposed to enhance the degraded image. To validate the robustness of the proposed technique irrespective of atmospheric light, the considered datasets are collected on dual locations. For those images, the maxima and minima pixel intensity value is computed and normalized; then the AUM filter is applied to strengthen the blurred edges. Finally, the enhanced image is obtained with good illumination and contrast. Thus, the proposed technique removes the effect of scattering called de-hazing and restores the perceptual information with enhanced edge detail. Both qualitative and quantitative analyses are done on considering the standard non-reference metric called underwater image sharpness measure (UISM), and underwater image quality measure (UIQM) is used to measure color, sharpness, and contrast for both of the location images. It is observed that the proposed technique has shown overwhelming performance compared to other deep-based enhancement networks and traditional techniques in an adaptive manner.

Keywords: underwater drone imagery, pixel normalization, thresholding, masking, unsharp mask filter

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Authors: K. Swapna, Sk. Mahamuda, Ch, Annapurna, A. Srinivasa Rao, G. Vijaya Prakash

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Samarium ions doped Alkali Fluoro Tungsten Tellurite (AFTT) Glasses have been prepared by using the melt quenching technique and characterized through various spectroscopic techniques such as optical absorption, excitation, emission and decay spectral studies. From the measured absorption spectra of Sm3+ ions in AFTT glasses, the optical band gap and Urbach energies have been evaluated. The spectroscopic parameters such as oscillator strengths (f), Judd-Ofelt (J-O) intensity parameters (Ωλ), spontaneous emission probability (AR), branching ratios (βR) and radiative lifetimes (τR) of various excited levels have been determined from the absorption spectrum by using J-O analysis. A strong luminescence in the reddish-orange spectral region has been observed for all the Sm3+ ions doped AFTT glasses. It consisting four emission transitions occurring from the 4G5/2metastable state to the lower lying states 6H5/2, 6H7/2, 6H9/2 and 6H11/2 upon exciting the sample with a 478 nm line of an argon ion laser. The stimulated emission cross-sections (σe) and branching ratios (βmeas) were estimated from the emission spectra for all emission transitions. Correlation of the radiative lifetime with the experimental lifetime measured from the day curves allows us to measure the quantum efficiency of the prepared glasses. In order to know the colour emission of the prepared glasses under near UV excitation, the emission intensities were analyzed using CIE 1931 colour chromaticity diagram. The aforementioned spectral studies carried out on Sm3+ ions doped AFTT glasses allowed us to conclude that, these glasses are best suited for orange-red visible lasers.

Keywords: fluoro tungsten tellurite glasses, judd-ofelt intensity parameters, lifetime, stimulated emission cross-section

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Authors: May Fadheel Estephan, Richard Perks

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Context: Cancer is a serious health concern that affects millions of people worldwide. Early detection and treatment are essential for improving patient outcomes. However, current methods for cancer detection have limitations, such as low sensitivity and specificity. Research Aim: The aim of this study was to develop an optical sensor for cancer detection using elastic light scattering spectroscopy (ELSS). ELSS is a noninvasive optical technique that can be used to characterize the size and concentration of particles in a solution. Methodology: An optical probe was fabricated with a 100-μm-diameter core and a 132-μm centre-to-centre separation. The probe was used to measure the ELSS spectra of polystyrene spheres with diameters of 2, 0.8, and 0.413 μm. The spectra were then analysed to determine the size and concentration of the spheres. Findings: The results showed that the optical probe was able to differentiate between the three different sizes of polystyrene spheres. The probe was also able to detect the presence of polystyrene spheres in suspension concentrations as low as 0.01%. Theoretical Importance: The results of this study demonstrate the potential of ELSS for cancer detection. ELSS is a noninvasive technique that can be used to characterize the size and concentration of cells in a tissue sample. This information can be used to identify cancer cells and assess the stage of the disease. Data Collection: The data for this study were collected by measuring the ELSS spectra of polystyrene spheres with different diameters. The spectra were collected using a spectrometer and a computer. Analysis Procedures: The ELSS spectra were analysed using a software program to determine the size and concentration of the spheres. The software program used a mathematical algorithm to fit the spectra to a theoretical model. Question Addressed: The question addressed by this study was whether ELSS could be used to detect cancer cells. The results of the study showed that ELSS could be used to differentiate between different sizes of cells, suggesting that it could be used to detect cancer cells. Conclusion: The findings of this research show the utility of ELSS in the early identification of cancer. ELSS is a noninvasive method for characterizing the number and size of cells in a tissue sample. To determine cancer cells and determine the disease's stage, this information can be employed. Further research is needed to evaluate the clinical performance of ELSS for cancer detection.

Keywords: elastic light scattering spectroscopy, polystyrene spheres in suspension, optical probe, fibre optics

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Authors: M. Y. Ismail, Arslan Kiyani

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Narrow bandwidth and high loss performance limits the use of reflectarray antennas in some applications. This article reports on the feasibility of employing strategic reflectarray resonant elements to characterize the reflectivity performance of reflectarrays in X-band frequency range. Strategic reflectarray resonant elements incorporating variable substrate thicknesses ranging from 0.016λ to 0.052λ have been analyzed in terms of reflection loss and reflection phase performance. The effect of substrate thickness has been validated by using waveguide scattering parameter technique. It has been demonstrated that as the substrate thickness is increased from 0.508mm to 1.57mm the measured reflection loss of dipole element decreased from 5.66dB to 3.70dB with increment in 10% bandwidth of 39MHz to 64MHz. Similarly the measured reflection loss of triangular loop element is decreased from 20.25dB to 7.02dB with an increment in 10% bandwidth of 12MHz to 23MHz. The results also show a significant decrease in the slope of reflection phase curve as well. A Figure of Merit (FoM) has also been defined for the comparison of static phase range of resonant elements under consideration. Moreover, a novel numerical model based on analytical equations has been established incorporating the material properties of dielectric substrate and electrical properties of different reflectarray resonant elements to obtain the progressive phase distribution for each individual reflectarray resonant element.

Keywords: numerical model, reflectarray resonant elements, scattering parameter measurements, variable substrate thickness

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Authors: Vijaykumar Patel, P. Bahadur

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Microstructural evolution of a cationic gemini surfactant 12-4-12 micelles in the presence of bile salts has been investigated using different techniques. A negative value of interaction parameter evaluated from surface tension measurements is a signature of strong synergistic interaction between oppositely charged surfactants. Both the bile salts compete with each other in inducing the micellar transition of 12-4-12 micelles depending on their hydrophobicity. Viscosity measurements disclose that loading of bile salts induces morphological changes in 12-4-12 micelles; sodium deoxycholate is more efficient in altering the aggregation behaviour of 12-4-12 micelles compared to sodium cholate and presents pronounced increase in viscosity and micellar growth which is suppressed at elevated temperatures. A remarkable growth of 12-4-12 micelles in the presence of sodium deoxycholate at low pH has been ascribed to the solubilization of bile acids formed in acidic medium. Small angle neutron scattering experiments provided size and shape of 12-4-12/bile salt mixed micelles are explicated on the basis of hydrophobicity of bile salts. The location of bile salts in micelle was determined from nuclear overhauser effect spectroscopy. The present study characterizes 12-4-12 gemini-bile salt mixed systems which significantly enriches our knowledge, and such a structural transition provides an opportunity to use these bioamphiphiles as delivery vehicles and in some pharmaceutical formulations.

Keywords: gemini surfactants, bile salts, SANS (small angle neutron scattering), NOESY (nuclear overhauser effect spectroscopy)

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Authors: Eduardo Kanagushiku Pereira, Frank Gregory Cavalcante da Silva, Barbara Soares Gonçalves, Ana Lúcia Bergamasco Galastri, Ronei Luciano Mamoni

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The inflammatory response initiates after the recognition of pathogens by receptors expressed by innate immune cells. Among these receptors, the NLRP3 was associated with the recognition of pathogenic fungi in experimental models. NLRP3 operates forming a multiproteic complex called inflammasome, which actives caspase-1, responsible for the production of the inflammatory cytokines IL-1beta and IL-18. In this study, we aimed to investigate the involvement of NLRP3 in the inflammatory response elicited in macrophages against Paracoccidioides brasiliensis (Pb), the etiologic agent of PCM. Macrophages were differentiated from THP-1 cells by treatment with phorbol-myristate-acetate. Following differentiation, macrophages were stimulated by Pb yeast cells for 24 hours, after previous treatment with specific NLRP3 (3,4-methylenedioxy-beta-nitrostyrene) and/or caspase-1 (VX-765) inhibitors, or specific inhibitors of pathways involved in NLRP3 activation such as: Reactive Oxigen Species (ROS) production (N-Acetyl-L-cysteine), K+ efflux (Glibenclamide) or phagossome acidification (Bafilomycin). Quantification of IL-1beta and IL-18 in supernatants was performed by ELISA. Our results showed that the production of IL-1beta and IL-18 by THP-1-derived-macrophages stimulated with Pb yeast cells was dependent on NLRP3 and caspase-1 activation, once the presence of their specific inhibitors diminished the production of these cytokines. Furthermore, we found that the major pathways involved in NLRP3 activation, after Pb recognition, were dependent on ROS production and K+ efflux. In conclusion, our results showed that NLRP3 participates in the recognition of Pb yeast cells by macrophages, leading to the activation of the NLRP3-inflammasome and production of IL-1beta and IL-18. Together, these cytokines can induce an inflammatory response against P. brasiliensis, essential for the establishment of the initial inflammatory response and for the development of the subsequent acquired immune response.

Keywords: inflammation, IL-1beta, IL-18, NLRP3, Paracoccidioidomycosis

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Authors: Sarathlal Koyiloth Vayalil, Stephan V. Roth, Gonzalo Santoro, Peng Zhang, Matthias Schwartzkopf, Bjoern Beyersdorff

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Nanostructured magnetic thin films have gained significant relevance due to its applications in magnetic storage and recording media. Self-organized arrays of nanoparticles and nanowires can be produced by depositing metal thin films on nano-rippled substrates. The substrate topography strongly affects the film growth giving rise to anisotropic properties (optical, magnetic, electronic transport). Ion-beam erosion (IBE) method can provide large-area patterned substrates with the valuable possibility to widely modify pattern length scale by simply acting on ion beam parameters (i.e. energy, ions, geometry, etc.). In this work, investigation of the growth mechanism of Permalloy thin films on such nano-rippled Si (100) substrates using in situ grazing incidence small angle x-ray scattering measurements (GISAXS) have been done. In situ GISAXS measurements during the deposition of thin films have been carried out at the P03/MiNaXS beam line of PETRA III storage ring of DESY, Hamburg. Nanorippled Si substrates prepared by low energy ion beam sputtering with an average wavelength of 33 nm and 1 nm have been used as templates. It has been found that the film replicates the morphology up to larger thickness regimes and also the growth is highly anisotropic along and normal to the ripple wave vectors. Various growth regimes have been observed. Further, magnetic measurements have been done using magneto-optical Kerr effect by rotating the sample in the azimuthal direction. Strong uniaxial magnetic anisotropy with its easy axis in a direction normal to the ripple wave vector has been observed. The strength of the magnetic anisotropy is found to be decreasing with increasing thin film thickness values. The mechanism of the observed strong uniaxial magnetic anisotropy and its depends on the thickness of the film has been explained by correlating it with the GISAXS results. In conclusion, we have done a detailed growth analysis of Permalloy thin films deposited on nanorippled Si templates and tried to explain the correlation between structure, morphology to the observed magnetic properties.

Keywords: grazing incidence small angle x-ray scattering, magnetic thin films, magnetic anisotropy, nanoripples

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Authors: Abdelkader Elhanaoui, Mhamed Hadji, Rachid Skouri, Said Agounad

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The purpose of this paper is to study the phenomenon of acoustic scattering by using a new method. The signal processing (Fast Fourier Transform FFT Inverse Fast Fourier Transform iFFT and BESSEL functions) is widely applied to obtain information with high precision accuracy. Signal processing has a wider implementation in general-purpose pro-cessors. Our interest was focused on the use of FPGAs (Field-Programmable Gate Ar-rays) in order to minimize the computational complexity in single processor architecture, then be accelerated on FPGA and meet real-time and energy efficiency requirements. Gen-eral-purpose processors are not efficient for signal processing. We implemented the acous-tic backscattered signal processing model on the Altera DE-SOC board and compared it to Odroid xu4. By comparison, the computing latency of Odroid xu4 and FPGA is 60 sec-onds and 3 seconds, respectively. The detailed SoC FPGA-based system has shown that acoustic spectra are performed up to 20 times faster than the Odroid xu4 implementation. FPGA-based system of processing algorithms is realized with an absolute error of about 10⁻³. This study underlines the increasing importance of embedded systems in underwater acoustics, especially in non-destructive testing. It is possible to obtain information related to the detection and characterization of submerged cells. So we have achieved good exper-imental results in real-time and energy efficiency.

Keywords: DE1 FPGA, acoustic scattering, form function, signal processing, non-destructive testing

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Authors: Jihad Daba, Jean-Pierre Dubois

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Multi path fading noise degrades the performance of cellular communication, most notably in femto- and pico-cells in 3G and 4G systems. When the wireless channel consists of a small number of scattering paths, the statistics of fading noise is not analytically tractable and poses a serious challenge to developing closed canonical forms that can be analysed and used in the design of efficient and optimal receivers. In this context, noise is multiplicative and is referred to as stochastically local fading. In many analytical investigation of multiplicative noise, the exponential or Gamma statistics are invoked. More recent advances by the author of this paper have utilized a Poisson modulated and weighted generalized Laguerre polynomials with controlling parameters and uncorrelated noise assumptions. In this paper, we investigate the statistics of multi-diversity stochastically local area fading channel when the channel consists of randomly distributed Rayleigh and Rician scattering centers with a coherent specular Nakagami-distributed line of sight component and an underlying doubly stochastic Poisson process driven by a lognormal intensity. These combined statistics form a unifying triply stochastic filtered marked Poisson point process model.

Keywords: cellular communication, femto and pico-cells, stochastically local area fading channel, triply stochastic filtered marked Poisson point process

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Authors: B. L. Avanthi Isaka, P. G. Ranjith

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The development of technically-sound enhanced geothermal systems (EGSs) is identified as a viable solution for world growing energy demand with immense potential, low carbon dioxide emission and importantly, as an environmentally friendly option for renewable energy production. The use of supercritical carbon dioxide (ScCO₂) as the working fluid in EGSs by replacing traditional water-based method is promising due to multiple advantages prevail in ScCO₂-injection for underground reservoir stimulation. The evolution of reservoir stimulation using ScCO₂ and the understanding of the flow behavior of a ScCO₂-stimulated geothermal reservoir is vital in applying ScCO₂-EGSs as a replacement for water-based EGSs. The study is therefore aimed to investigate the flow behavior of a ScCO₂-fractured rock medium at in-situ stress and temperature conditions. A series of permeability tests were conducted for ScCO₂ fractured Harcourt granite rock specimens at 90ºC, under varying confining pressures from 5–60 MPa using the high-pressure and high-temperature tri-axial set up which can simulate deep geological conditions. The permeability of the ScCO₂-fractured rock specimens was compared with that of water-fractured rock specimens. The results show that the permeability of the ScCO₂-fractured rock specimens is one order higher than that of water-fractured rock specimens and the permeability exhibits a non-linear reduction with increasing confining pressure due to the stress-induced fracture closure. Further, the enhanced permeability of the ScCO₂-induced fracture with multiple secondary branches was explained by exploring the CT images of the rock specimens. However, a single plain fracture was induced under water-based fracturing.

Keywords: supercritical carbon dioxide, fracture permeability, granite, enhanced geothermal systems

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Authors: Dileep Kumar Gupta, Rajendra Prasad, Pradeep Kumar, Varun Narayan Mishra, Ajeet Kumar Vishwakarma, Prashant K. Srivastava

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An approach was evaluated for the retrieval of soil moisture of bare soil surface using bistatic scatterometer data in the angular range of 200 to 700 at VV- and HH- polarization. The microwave data was acquired by specially designed X-band (10 GHz) bistatic scatterometer. The linear regression analysis was done between scattering coefficients and soil moisture content to select the suitable incidence angle for retrieval of soil moisture content. The 250 incidence angle was found more suitable. The support vector regression analysis was used to approximate the function described by the input-output relationship between the scattering coefficient and corresponding measured values of the soil moisture content. The performance of support vector regression algorithm was evaluated by comparing the observed and the estimated soil moisture content by statistical performance indices %Bias, root mean squared error (RMSE) and Nash-Sutcliffe Efficiency (NSE). The values of %Bias, root mean squared error (RMSE) and Nash-Sutcliffe Efficiency (NSE) were found 2.9451, 1.0986, and 0.9214, respectively at HH-polarization. At VV- polarization, the values of %Bias, root mean squared error (RMSE) and Nash-Sutcliffe Efficiency (NSE) were found 3.6186, 0.9373, and 0.9428, respectively.

Keywords: bistatic scatterometer, soil moisture, support vector regression, RMSE, %Bias, NSE

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Authors: Gholamreza Hashemitabr, Reza Valadan, Alireza Rafiei, Mohammad Reza Bassami

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Breast cancer is the most common malignancy among women worldwide. Cancer cells use a complex multilayer network of epidermal growth factor receptors (EGFRs) signaling pathways to support their survival and growth. The overlapping networks of EGFRs signaling pathways account for the failure of most ErbB-targeted therapies. The aim of this study was to enrich a pool of recombinant antibody fragments against common epitopes of ErbB1 and ErbB2 in order to simultaneous blockade of ErbBs signaling pathways. ErbB1 and ErbB2 were expressed stably in VERO cells. Selection of recombinant antibodies was performed on live cells expressing either of ErbB1 and ErbB2 receptors using subtractive phage display approach. The results of PCR and DNA fingerprinting in the last round of panning showed that most clones contained insert (80% and 85% for ErbB1 and ErbB2 respectively) with an identical restriction pattern. The selected clones showed positive reaction to both ErbB1 and ErbB2 receptors in phage-ELISA test. Furthermore, the resulting soluble antibody fragments recognized common epitopes of both immunoprecipitated ErbB1 and ErbB2 in western blot. Additionally, the antibodies directed against the dimerization domain of ErbB1 demonstrated a significant absorbance in EGF-stimulated VERO/ErbB1 cells than non-stimulated cells (1.91 and 1.09 respectively). Moreover, the results of dimerization inhibition test showed that these antibodies blocked ErbB1 and ErbB2 dimerization on the surface of ErbB1 and ErbB2 expressing VERO cells. Regarding the importance of pan-ErbB approach to cancer therapy, the antibodies developed here might provide novel therapeutics for simultaneous blockade of ErbBs signaling pathways.

Keywords: breast cancer, single-chain antibody, ErbB1, ErbB2, epitope

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Authors: Iman Nezamzadeh, Ali Faghih, Behnam Oveisi

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In order to reduce earthquake hazards in urban areas, it is necessary to perform comprehensive studies to understand the dynamics of the active faults and identify potentially high risk areas. The fault slip-rates in Late Quaternary sediment are critical indicators of seismic hazard and also provide valuable data to recognize young crustal deformations. To measure slip-rates accurately, is needed to displacement of geomorphic markers and ages of quaternary sediment samples of alluvial deposit that deformed by movements on fault. In this study we produced information about Intermediate term slip rate of Sabzpushan Fault Zone (SPF) within the central part of the Zagros Mountains of Iran using OSL dating technique to make better analysis of seismic hazard and seismic risk reduction for Shiraz city. For this purpose identifiable geomorphic fluvial surfaces help us to provide a reference frame to determine differential or absolute horizontal and vertical deformation. Optically stimulated luminescence (OSL) is an alternative and independent method of determining the burial age of mineral grains in Quaternary sediments. Field observation and satellite imagery show geomorphic markers that deformed horizontally along the Sabzpoushan Fault. Here, drag folds is forming because of evaporites material of Miocen Formation. We estimate 2.8±0.5 mm/yr (mm/y) horizontal slip rate along the Sabzpushan fault zone, where ongoing deformation is involve with drug folding. The Soltan synclinal structure, close to the Sabzpushan fault, shows slight uplift rate due to active core-extrousion.

Keywords: slip rate, active tectonics, OSL, geomorphic markers, Sabzpushan Fault Zone, Zagros, Iran

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Authors: Juzhong Tan, William Kerr

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Conching is one critical procedure in chocolate processing, where special flavors are developed, and smooth mouse feel the texture of the chocolate is developed due to particle size reduction of cocoa mass and other additives. Therefore, determination of the particle size and volatile compounds profile of cocoa bean is important for chocolate manufacturers to ensure the quality of chocolate products. Currently, precise particle size measurement is usually done by laser scattering which is expensive and inaccessible to small/medium size chocolate manufacturers. Also, some other alternatives, such as micrometer and microscopy, can’t provide good measurements and provide little information. Volatile compounds analysis of cocoa during conching, has similar problems due to its high cost and limited accessibility. In this study, a self-made electronic nose system consists of gas sensors (TGS 800 and 2000 series) was inserted to a conching machine and was used to monitoring the volatile compound profile of chocolate during the conching. A model correlated volatile compounds profiles along with factors including the content of cocoa, sugar, and the temperature during the conching to particle size of chocolate particles by genetic programming was established. The model was used to predict the particle size reduction of chocolates with different cocoa mass to sugar ratio (1:2, 1:1, 1.5:1, 2:1) at 8 conching time (15min, 30min, 1h, 1.5h, 2h, 4h, 8h, and 24h). And the predictions were compared to laser scattering measurements of the same chocolate samples. 91.3% of the predictions were within the range of later scatting measurement ± 5% deviation. 99.3% were within the range of later scatting measurement ± 10% deviation.

Keywords: cocoa bean, conching, electronic nose, genetic programming

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Authors: Vera Sovkova, Andrea Mickova, Matej Buzgo, Karolina Vocetkova, Eva Filova, Evzen Amler

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PCL (poly-ε-caprolactone) nanofibrous scaffolds with adhered liposomes were prepared and tested as a possible drug delivery system for various synthetic growth factors. TGFβ, bFGF, and IGF-I have been shown to increase hMSC (human mesenchymal stem cells) proliferation and to induce hMSC differentiation. Functionalized PCL nanofibers were prepared with synthetic growth factors encapsulated in liposomes adhered to them in three different concentrations. Other samples contained PCL nanofibers with adhered, free synthetic growth factors. The synthetic growth factors free medium served as a control. The interaction of liposomes with the PCL nanofibers was visualized by SEM, and the release kinetics were determined by ELISA testing. The potential of liposomes, immobilized on the biodegradable scaffolds, as a delivery system for synthetic growth factors, and as a suitable system for MSCs adhesion, proliferation and differentiation in vitro was evaluated by MTS assay, dsDNA amount determination, confocal microscopy, flow cytometry and real-time PCR. The results showed that the growth factors adhered to the PCL nanofibers stimulated cell proliferation mainly up to day 11 and that subsequently their effect was lower. By contrast, the release of the lowest concentration of growth factors from liposomes resulted in gradual proliferation of MSCs throughout the experiment. Moreover, liposomes, as well as free growth factors, stimulated type II collagen production, which was confirmed by immunohistochemical staining using monoclonal antibody against type II collagen. The results of this study indicate that growth factors enriched liposomes adhered to surface of PCL nanofibers could be useful as a drug delivery instrument for application in short timescales, be combined with nanofiber scaffolds to promote local and persistent delivery while mimicking the local microenvironment. This work was supported by project LO1508 from the Ministry of Education, Youth and Sports of the Czech Republic

Keywords: drug delivery, growth factors, hMSC, liposomes, nanofibres

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Authors: Wei-Wen Hu, Yong-Zhi Zhong

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Depositing conductive polypyrrole (PPy) onto elastic polydimethylsiloxane (PDMS) substrate can obtain a highly stretchable conductive film, which can be used to construct a bioreactor to cyclically stretch and electrically stimulate surface cells. However, how to completely harvest these stimulated muscle tissue to repair damaged muscle is a challenge. To address this concern, N-isopropylacrylamide (NIPAAm), a monomer of temperature-sensitive polymer, was added during the polymerization of pyrrole on PDMS so that the resulting P(Py-co-NIPAAm)/PDMS should own both conductivity and thermo-sensitivity. Therefore, cells after stimulation can be completely harvested as cell sheets by reducing temperature. Mouse skeletal myoblast, C2C12 cells, were applied to examine our hypothesis. In electrical stimulation, C2C12 cells on P(Py-co-NIPAAm)/PDMS demonstrated the best myo-differentiation under the electric field of 1 V/cm. Regarding cyclic stretching, the strain equal to or higher than 9% can highly align C2C12 perpendicular to the stretching direction. The Western blotting experiments demonstrated that the cell sheets harvested by cooling reserved more extracellular matrix (ECM) than cells collected by the traditional trypsin digestion method. Immunostaining of myosin heavy chain protein (MHC) indicated that both mechanical and electrical stimuli effectively increased the number of myotubes and the differentiation ratio, and the myotubes can be aligned by cyclic stretching. Stimulated cell sheets can be harvested by cooling, and the alignment of myotubes was still maintained. These results suggested that the deposition of P(Py-co-NIPAAm) on PDMS can be applied to harvest intact cell sheets after cyclic stretching and electrical stimulation, which increased the feasibility of bioreactor for the application of tissue engineering and regenerative medicine.

Keywords: bioreactor, cell sheet, conductive polymer, cyclic stretching, electrical stimulation, muscle tissue engineering, myogenesis, thermosensitive hydrophobicity

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Authors: Kanika Taneja, V. K. Soni, Kafeel Ahmad, Shamshad Ahmad

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A severe dust storm generated from a western disturbance over north Pakistan and adjoining Afghanistan affected the north-west region of India between May 28 and 31, 2014, resulting in significant reductions in air quality and visibility. The air quality of the affected region degraded drastically. PM10 concentration peaked at a very high value of around 1018 μgm-3 during dust storm hours of May 30, 2014 at New Delhi. The present study depicts aerosol optical properties monitored during the dust days using ground based multi-wavelength Sky radiometer over the National Capital Region of India. High Aerosol Optical Depth (AOD) at 500 nm was observed as 1.356 ± 0.19 at New Delhi while Angstrom exponent (Alpha) dropped to 0.287 on May 30, 2014. The variation in the Single Scattering Albedo (SSA) and real n(λ) and imaginary k(λ) parts of the refractive index indicated that the dust event influences the optical state to be more absorbing. The single scattering albedo, refractive index, volume size distribution and asymmetry parameter (ASY) values suggested that dust aerosols were predominant over the anthropogenic aerosols in the urban environment of New Delhi. The large reduction in the radiative flux at the surface level caused significant cooling at the surface. Direct Aerosol Radiative Forcing (DARF) was calculated using a radiative transfer model during the dust period. A consistent increase in surface cooling was evident, ranging from -31 Wm-2 to -82 Wm-2 and an increase in heating of the atmosphere from 15 Wm-2 to 92 Wm-2 and -2 Wm-2 to 10 Wm-2 at top of the atmosphere.

Keywords: aerosol optical properties, dust storm, radiative transfer model, sky radiometer

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Authors: Kumud Singh, Janvin Itteera, Priti Ukarde, Sanjay Malhotra, P. PMarathe, Ayan Bandyopadhay, Rakesh Meena, Vikram Rawat, L. M. Joshi

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Application of Permanent magnet technology to high frequency miniature klystron tubes to be utilized for space applications improves the efficiency and operational reliability of these tubes. But nevertheless the task of generating magnetic focusing forces to eliminate beam divergence once the beam crosses the electrostatic focusing regime and enters the drift region in the RF section of the tube throws several challenges. Building a high quality magnet focusing lens to meet beam optics requirement in cathode gun and RF interaction region is considered to be one of the critical issues for these high frequency miniature tubes. In this paper, electromagnetic design and particle trajectory studies in combined electric and magnetic field for optimizing the magnetic circuit using 3D finite element method (FEM) analysis software is presented. A rectangular configuration of the magnet was constructed to accommodate apertures for input and output waveguide sections and facilitate coupling of electromagnetic fields into the input klystron cavity and out from output klystron cavity through coupling loops. Prototype lenses have been built and have been tested after integration with the klystron tube. We discuss the design requirements and challenges, and the results from beam transmission of the prototype lens.

Keywords: beam transmission, Brillouin, confined flow, miniature klystron

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Authors: Hongjian Jia

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A finite-length cylindrical shell with a spherical cap is a typical engineering approximation model of actual underwater targets. The research on the omni-directional acoustic scattering characteristics of this target model can provide a favorable basis for the detection and identification of actual underwater targets. The elastic resonance characteristics of the target are the results of the comprehensive effect of the target length, shell-thickness ratio and materials. Under the conditions of different materials and geometric dimensions, the coincidence resonance characteristics of the target have obvious differences. Aiming at this problem, this paper obtains the omni-directional acoustic scattering field of the underwater hemispherical cylindrical shell by numerical calculation and studies the influence of target geometric parameters (length, shell-thickness ratio) and material parameters on the coincidence resonance characteristics of the target in turn. The study found that the formant interval is not a stable value and changes with the incident angle. Among them, the formant interval is less affected by the target length and shell-thickness ratio and is significantly affected by the material properties, which is an effective feature for classifying and identifying targets of different materials. The quadratic polynomial is utilized to fully fit the change relationship between the formant interval and the angle. The results show that the three fitting coefficients of the stainless steel and aluminum targets are significantly different, which can be used as an effective feature parameter to characterize the target materials.

Keywords: hemispherical cylindrical shell;, fine echo characteristics;, geometric and material parameters;, formant interval

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Authors: Fernanda Gonçalves, Karla Alcântara, Vanessa Moura, Patrícia Nolasco, Jorge Kalil, Maristela Hernandez

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Introduction: Atherosclerosis is a chronic disease where two striking features are observed: retention of lipids and inflammation. Understanding the interaction between immune cells and lipoproteins involved in atherogenesis are urgent challenges, since cardiovascular diseases are the leading cause of death worldwide. Macrophages are critical to the development of atherosclerotic plaques and in the perpetuation of inflammation in these lesions. These cells are also directly involved in unstable plaque rupture. Recently different populations of macrophages are being identified in atherosclerotic lesions. Although the presence of M2 macrophages (macrophages activated by the alternative pathway, eg. The IL-4) has been identified, the function of these cells in atherosclerosis is not yet defined. M2 macrophages have a high endocytic capacity, they promote remodeling of tissues and to have anti-inflammatory activity. However, in atherosclerosis, especially unstable plaques, severe inflammatory reaction, accumulation of cellular debris and intense degradation of the tissue is observed. Thus, it is possible that the M2 macrophages have altered function (phenotype) in atherosclerosis. Objective: Our aim is to evaluate if the presence of oxidized LDL alters the phenotype and function of M2 macrophages in vitro. Methods: For this, we will evaluate whether the addition of lipoprotein in M2 macrophages differentiated in vitro with IL -4 induces 1) a reduction in the secretion of anti-inflammatory cytokines (CBA and ELISA), 2) secretion of inflammatory cytokines (CBA and ELISA), 3) expression of cell activation markers (Flow cytometry), 4) alteration in gene expression of molecules adhesion and extracellular matrix (Real-Time PCR) and 5) Matrix degradation (confocal microscopy). Results: In oxLDL stimulated M2 macrophages cultures we did not find any differences in the expression of the cell surface markers tested, including: HLA-DR, CD80, CD86, CD206, CD163 and CD36. Also, cultures stimulated with oxLDL had similar phagocytic capacity when compared to unstimulated cells. However, in the supernatant of these cultures an increase in the secretion of the pro-inflammatory cytokine IL-8 was detected. No significant changes where observed in IL-6, IL-10, IL-12 and IL-1b levels. The culture supernatant also induced massive extracellular matrix (produced by mouse embryo fibroblast) filaments degradation. When evaluating the expression of 84 extracellular matrix and adhesion molecules genes, we observed that the stimulation of oxLDL in M2 macrophages decreased 47% of the genes and increased the expression of only 3% of the genes. In particular we noted that oxLDL inhibit the expression of 60% of the genes constituents of extracellular matrix and collagen expressed by these cells, including fibronectin1 and collagen VI. We also observed a decrease in the expression of matrix protease inhibitors, such as TIMP 2. On the opposite, the matricellular protein thrombospondin had a 12 fold increase in gene expression. In the presence of native LDL 90% of the genes had no altered expression. Conclusion: M2 macrophages stimulated with oxLDL secrete the pro-inflammatory cytokine IL-8, have an altered extracellular matrix constituents gene expression, and promote the degradation of extracellular matrix. M2 macrophages may contribute to the perpetuation of inflammation in atherosclerosis and to plaque rupture.

Keywords: atherosclerosis, LDL, macrophages, m2

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Authors: Donghun Jeong, Somyoung Shin, Yeoil Yun

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A large-scale traffic accident refers to an accident in which more than three people die or more than thirty people are dead or injured. In order to prevent a large-scale traffic accident from causing a big loss of lives or establish effective improvement measures, it is important to analyze accident situations in-depth and understand the effects of major accident variables on an accident. This study aims to analyze the contribution of individual accident variables to accident results, based on the accurate reconstruction of traffic accidents using PC-Crash’s Multi-Body, which is an accident reconstruction program, and simulation of each scenario. Multi-Body system of PC-Crash accident reconstruction program is used for multi-body accident reconstruction that shows motions in diverse directions that were not approached previously. MB System is to design and reproduce a form of body, which shows realistic motions, using several bodies. Targeting the 'freight truck cargo drop accident around the Changwon Tunnel' that happened in November 2017, this study conducted a simulation of the freight truck cargo drop accident and analyzed the contribution of individual accident majors. Then on the basis of the driving speed, cargo load, and stacking method, six scenarios were devised. The simulation analysis result displayed that the freight car was driven at a speed of 118km/h(speed limit: 70km/h) right before the accident, carried 196 oil containers with a weight of 7,880kg (maximum load: 4,600kg) and was not fully equipped with anchoring equipment that could prevent a drop of cargo. The vehicle speed, cargo load, and cargo anchoring equipment were major accident variables, and the accident contribution analysis results of individual variables are as follows. When the freight car only obeyed the speed limit, the scattering distance of oil containers decreased by 15%, and the number of dropped oil containers decreased by 39%. When the freight car only obeyed the cargo load, the scattering distance of oil containers decreased by 5%, and the number of dropped oil containers decreased by 34%. When the freight car obeyed both the speed limit and cargo load, the scattering distance of oil containers fell by 38%, and the number of dropped oil containers fell by 64%. The analysis result of each scenario revealed that the overspeed and excessive cargo load of the freight car contributed to the dispersion of accident damage; in the case of a truck, which did not allow a fall of cargo, there was a different type of accident when driven too fast and carrying excessive cargo load, and when the freight car obeyed the speed limit and cargo load, there was the lowest possibility of causing an accident.

Keywords: accident reconstruction, large-scale traffic accident, PC-Crash, MB system

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Authors: Aouina Nabila Yasmina, Zine El Abidine Chaoui

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Recently, understanding the interactions of electrons with the DNA molecule and its components has attracted considerable interest because DNA is the main site damaged by ionizing radiation. The interactions of radiation with DNA induce a variety of molecular damage such as single-strand breaks, double-strand breaks, basic damage, cross-links between proteins and DNA, and others, or the formation of free radicals, which, by chemical reactions with DNA, can also lead to breakage of the strand. One factor that can contribute significantly to these processes is the effect of water hydration on the formation and reaction of radiation induced by these radicals in and / or around DNA. B-DNA requires about 30% by weight of water to maintain its native conformation in the crystalline state. The transformation depends on various factors such as sequence, ion composition, concentration and water activity. Partial dehydration converts it to DNA-A. The present study shows the results of theoretical calculations for positrons and electrons elastic scattering with DNA medium and water over a broad energy range from 10 eV to 100 keV. Indeed, electron elastic cross sections and elastic mean free paths are calculated using a corrected form of the independent atom method, taking into account the geometry of the biomolecule (SCAR macro). Moreover, the elastic scattering of electrons and positrons by atoms of the biomolecule was evaluated by means of relativistic (Dirac) partial wave analysis. Our calculated results are compared with theoretical data available in the literature in the absence of experimental data, in particular for positron. As a central result, our electron elastic cross sections are in good agreement with existing theoretical data in the range of 10 eV to 1 keV.

Keywords: elastic cross scrion, elastic mean free path, scar macro method, electron collision

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Authors: Sukumar Namineni, Tracy O'Connor, Ulrich Kalinke, Percy Knolle, Mathias Heikenwaelder

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The liver is one of the pivotal organs in vertebrate animals, serving a multitude of functions such as metabolism, detoxification and protein synthesis and including a predominant role in innate immunity. The innate immune mechanisms pertaining to liver in controlling viral infections have largely been attributed to the Kupffer cells, the locally resident macrophages. However, all the cells of liver are equipped with innate immune functions including, in particular, the hepatocytes. Hence, our aim in this study was to elucidate the innate immune contribution of hepatocytes in viral clearance using mice lacking Ikkβ specifically in the hepatocytes, termed IkkβΔᴴᵉᵖ mice. Blockade of Ikkβ activation in IkkβΔᴴᵉᵖ mice affects the downstream signaling of canonical NF-κB signaling by preventing the nuclear translocation of NF-κB, an important step required for the initiation of innate immune responses. Interestingly, infection of IkkβΔᴴᵉᵖ mice with lymphocytic choriomeningitis virus (LCMV) led to strongly increased hepatic viral titers – mainly confined in clusters of infected hepatocytes. This was due to reduced interferon stimulated gene (ISG) expression during the onset of infection and a reduced CD8+ T-cell-mediated response. Decreased ISG production correlated with increased liver LCMV protein and LCMV in isolated hepatocytes from IkkβΔᴴᵉᵖ mice. A similar phenotype was found in LCMV-infected mice lacking interferon signaling in hepatocytes (IFNARΔᴴᵉᵖ) suggesting a link between NFkB and interferon signaling in hepatocytes. We also observed a failure of interferon-mediated inhibition of HBV replication in HepaRG cells treated with NF-kB inhibitors corroborating our initial findings with LCMV infections. Collectively, these results clearly highlight a previously unknown and influential role of hepatocytes in the induction of innate immune responses leading to viral clearance during a systemic viral infection with LCMV-WE.

Keywords: CD8+ T cell responses, innate immune mechanisms in the liver, interferon signaling, interferon stimulated genes, NF-kB signaling, viral clearance

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Authors: Pooja Seth, Shruti Aggarwal

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Thermoluminescence dosimetry (TLD) is one of the most effective methods for the assessment of dose during diagnostic radiology and radiotherapy applications. In these applications monitoring of absorbed dose is essential to prevent patient from undue exposure and to evaluate the risks that may arise due to exposure. LiF based thermoluminescence (TL) dosimeters are promising materials for the estimation, calibration and monitoring of dose due to their favourable dosimetric characteristics like tissue-equivalence, high sensitivity, energy independence and dose linearity. As the TL efficiency of a phosphor strongly depends on the preparation route, it is interesting to investigate the TL properties of LiF based phosphor in nanocrystalline form. LiF doped with magnesium (Mg), copper (Cu), sodium (Na) and silicon (Si) in nanocrystalline form has been prepared using chemical co-precipitation method. Cubical shape LiF nanostructures are formed. TL dosimetry properties have been investigated by exposing it to gamma rays. TL glow curve structure of nanocrystalline form consists of a single peak at 419 K as compared to the multiple peaks observed in microcrystalline form. A consistent glow curve structure with maximum TL intensity at annealing temperature of 573 K and linear dose response from 0.1 to 1000 Gy is observed which is advantageous for radiotherapy application. Good reusability, low fading (5 % over a month) and negligible residual signal (0.0019%) are observed. As per photoluminescence measurements, wide emission band at 360 nm - 550 nm is observed in an undoped LiF. However, an intense peak at 488 nm is observed in doped LiF nanophosphor. The phosphor also exhibits the intense optically stimulated luminescence. Nanocrystalline LiF: Mg, Cu, Na, Si phosphor prepared by co-precipitation method showed simple glow curve structure, linear dose response, reproducibility, negligible residual signal, good thermal stability and low fading. The LiF: Mg, Cu, Na, Si phosphor in nanocrystalline form has tremendous potential in diagnostic radiology, radiotherapy and high energy radiation application.

Keywords: thermoluminescence, nanophosphor, optically stimulated luminescence, co-precipitation method

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Authors: Anna-Mari Kok, Carel B. Oosthuizen, Namrita Lall

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Tuberculosis (TB) is a disease caused by the bacterial pathogen Mycobacterium tuberculosis. It is associated with high mortality rates in both developing and developed countries. Many higher plants are found that are medicinally associated with tuberculosis infection. Plants belonging to thirteen families were selected, based on their traditional usage for tuberculosis and its associated symptoms. Eight plants showed the best antimycobacterial activities (MIC-value ≤ 500.0 µg/ml) against M. tuberculosis H37Rv. LS was found to have a minimum inhibitory concentration (MIC) of 125 µg/ml whereas, Tulbaghia violacea, Heteromorpha arborescens, Sutherlandia frutescens, Eucalyptus deglupta, and Plectranthus neochilus were found to have a MIC value of 250 µg/ml against M. tuberculosis H37Rv. Cytotoxicity values on U937 and HepG2 cells were obtained and the IC50 values ranged between 40 ±4.30 and > 400 µg/ml for the U937 cell line and 72.4 ±1.50 and > 400 µg/ml for the HepG2 cell line. Heteromorpha arborescens had the lowest IC50 value in both cell lines and therefore showed moderate levels of toxicity. Of the 19 samples that underwent the 2, 2- diphenyl- 1- picrylhydrazyl (DPPH) antioxidant assay, Eucalyptus deglupta and Melianthus major showed significant free radical scavenging activities with concentrations of 1.33 and 1.32 µg/ml respectively for the inhibition of DPPH. Hepatotoxicity induced by acetaminophen identified Searsia lancea with hepatoprotective activity of 59.37% at a ¼ IC50 concentration. Out of the 7 samples that were investigated for their immunomodulatory capabilities, Eucalyptus deglupta produced the most IL-12 with Sutherlandia frutescens also showing positive results for IL-12 production. In the present study, Eucalyptus deglupta showed the most promising results with good activity against M. tuberculosis with an MIC-value of 250 µg/ml. It also has potent antioxidant activity with an IC50 value of 1.33 µg/ml. This sample also stimulated high production of the cytokine, IL-12. Searsia lancea showed moderate antimycobacterial acticvity with an MIC-value of 500 µg/ml. The antioxidant potential also showed promising results with an IC50 value of 4.50 µg/ml. The hepatoprotective capability of Searsia lancea was 59.34% at a ¼ IC50 concentration. Another sample Sutherlandia frutescens showed effective antimycobacterial activity with an MIC-value of 250 µg/ml. It also stimulated production of IL-12 with 13.43 pg/ml produced. These three samples can be considered for further studies for the consideration as adjuvants for current tuberculosis treatment.

Keywords: adjuvant, hepatoprotection, immunomodulation, tuberculosis

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Authors: T. D. Ibragimov, A. R. Imamaliyev, G. M. Bayramov

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The polymer network liquid crystals based on the liquid crystals Н37 and 5CB with polymethylvinilpirydine (PMVP) and polyethylene glycol (PEG) have been developed. Mesogene substance 4-n-heptyoxibenzoic acid (HOBA) is served for stabilization of obtaining composites. Kinetics of network formation is investigated by methods of polarization microscopy and integrated small-angle scattering. It is shown that gel-like states of the composite H-37 + PMVP + HOBA and 5CB+PEG+HOBA are formed at polymer concentration above 7 % and 9 %, correspondingly. At slow cooling, the system separates into a liquid crystal –rich phase and a liquid crystal-poor phase. At this case, transition of these phases in the H-37 + PMVP + HOBA (87 % + 12 % + 1 %) composite to an anisotropic state occurs at 49 оС and и 41 оС, accordingly, while the composite 5CB+PEG+HOBA (85% +13 % +2%) passes to anisotropic state at 36 оС corresponding to the isotropic-nematic transition of pure 5CB. The basic electro-optic parameters of the obtained composites are determined at room temperature. It is shown that the threshold voltage of the composite H-37 + PMVP + HOBA increase in comparison with pure H-37 and, accordingly, there is a shift of voltage dependence of rise times to the high voltage region. The contrast ratio worsens while decay time improves in comparison with the pure liquid crystal at all applied voltage. The switching times of the composite 5CB + PEG + HOBA (85% +13 % +2%) show anomalous behavior connected with incompleteness of the transition to an anisotropic state. Experimental results are explained by phase separation of the system, diminution of a working area of electro-optical effects and influence of areas with the high polymer concentration on areas with their low concentration.

Keywords: liquid crystals, polymers, small-angle scattering, optical properties

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Authors: Abhishek Kumar Gupta

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Atomistic Molecular Dynamics (MD) Simulations have been performed to study the effect of monovalent salt i.e. NaCl concentration (Cs) and chain degree of neutralization (f) on the structure and dynamics of anionic poly(methacrylic acid) (PMA) in dilute aqueous solutions. In the present study, the attention is to unveil the conformational structure, hydrogen-bonding, local polyion-counterion structure, h-bond dynamics, chain dynamics and thermodynamic enthalpy of solvation of a-PMA in dilute aqueous solutions as a function of salt concentration, Cs and f. The results have revealed that at low salt concentration, the conformational radius of gyration (Rg) increases and then decreases reaching a maximum in agreement with the reported light scattering experimental results. The Rg at f = 1 shows a continual decrease and acquire a plateau value at higher salt concentration in agreement with results obtained by light scattering experiments. The radial distribution functions between PMA, salt and water atoms has been computed with respect to atom and centre-of-mass to understand the intermolecular structure in detail. The results pertaining to PMA chain conformations and hydrogen bond autocorrelation function showcasing the h-bond dynamics will be presented. The results pertaining to chain dynamics will be presented. The results pertaining to counterion condensation on the PMA chain shows greater condensation of Na+ ions on to the carboxylate ions with increase in salt concentration. Moreover, the solvation enthalpy of the system as a function of salt concentration will be presented.

Keywords: conformations, molecular dynamics simulations, NaCl concentration, radial distribution functions

Procedia PDF Downloads 92