Search results for: SHF band

Authors: Poojan Gharat, Haridas Pal, Sharmistha Dutta Choudhury

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Tuning photophysical properties of guest dyes through host-guest interactions involving macrocyclic hosts are the attractive research areas since past few decades, as these changes can directly be implemented in chemical sensing, molecular recognition, fluorescence imaging and dye laser applications. Excited state intramolecular proton transfer (ESIPT) is an intramolecular prototautomerization process display by some specific dyes. The process is quite amenable to tunability by the presence of different macrocyclic hosts. The present study explores the interesting effect of p-sulfonatocalix[n]arene (SCXn) and cyclodextrin (CD) hosts on the excited-state prototautomeric equilibrium of Chrysazine (CZ), a model antitumour drug. CZ exists exclusively in its normal form (N) in the ground state. However, in the excited state, the excited N* form undergoes ESIPT along with its pre-existing intramolecular hydrogen bonds, giving the excited state prototautomer (T*). Accordingly, CZ shows a single absorption band due to N form, but two emission bands due to N* and T* forms. Facile prototautomerization of CZ is considerably inhibited when the dye gets bound to SCXn hosts. However, in spite of lower binding affinity, the inhibition is more profound with SCX6 host as compared to SCX4 host. For CD-CZ system, while prototautomerization process is hindered by the presence of β-CD, it remains unaffected in the presence of γCD. Reduction in the prototautomerization process of CZ by SCXn and βCD hosts is unusual, because T* form is less dipolar in nature than the N*, hence binding of CZ within relatively hydrophobic hosts cavities should have enhanced the prototautomerization process. At the same time, considering the similar chemical nature of two CD hosts, their effect on prototautomerization process of CZ would have also been similar. The atypical effects on the prototautomerization process of CZ by the studied hosts are suggested to arise due to the partial inclusion or external binding of CZ with the hosts. As a result, there is a strong possibility of intermolecular H-bonding interaction between CZ dye and the functional groups present at the portals of SCXn and βCD hosts. Formation of these intermolecular H-bonds effectively causes the pre-existing intramolecular H-bonding network within CZ molecule to become weak, and this consequently reduces the prototautomerization process for the dye. Our results suggest that rather than the binding affinity between the dye and host, it is the orientation of CZ in the case of SCXn-CZ complexes and the binding stoichiometry in the case of CD-CZ complexes that play the predominant role in influencing the prototautomeric equilibrium of the dye CZ. In the case of SCXn-CZ complexes, the results obtained through experimental findings are well supported by quantum chemical calculations. Similarly for CD-CZ systems, binding stoichiometries obtained through geometry optimization studies on the complexes between CZ and CD hosts correlate nicely with the experimental results. Formation of βCD-CZ complexes with 1:1 stoichiometry while formation of γCD-CZ complexes with 1:1, 1:2 and 2:2 stoichiometries are revealed from geometry optimization studies and these results are in good accordance with the observed effects by the βCD and γCD hosts on the ESIPT process of CZ dye.

Keywords: intermolecular proton transfer, macrocyclic hosts, quantum chemical studies, photophysical studies

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Authors: A. Arshad, M. Lehtonen. M. Humayun

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With the increasing Distributed Generation (DG) penetration, distribution systems are advancing towards the smart grid technology for least latency in tackling voltage control problem in a distributed manner. This paper proposes a Multi-agent based distributed voltage level control. In this method a flat architecture of agents is used and agents involved in the whole controlling procedure are On Load Tap Changer Agent (OLTCA), Static VAR Compensator Agent (SVCA), and the agents associated with DGs and loads at their locations. The objectives of the proposed voltage control model are to minimize network losses and DG curtailments while maintaining voltage value within statutory limits as close as possible to the nominal. The total loss cost is the sum of network losses cost, DG curtailment costs, and voltage damage cost (which is based on penalty function implementation). The total cost is iteratively calculated for various stricter limits by plotting voltage damage cost and losses cost against varying voltage limit band. The method provides the optimal limits closer to nominal value with minimum total loss cost. In order to achieve the objective of voltage control, the whole network is divided into multiple control regions; downstream from the controlling device. The OLTCA behaves as a supervisory agent and performs all the optimizations. At first, a token is generated by OLTCA on each time step and it transfers from node to node until the node with voltage violation is detected. Upon detection of such a node, the token grants permission to Load Agent (LA) for initiation of possible remedial actions. LA will contact the respective controlling devices dependent on the vicinity of the violated node. If the violated node does not lie in the vicinity of the controller or the controlling capabilities of all the downstream control devices are at their limits then OLTC is considered as a last resort. For a realistic study, simulations are performed for a typical Finnish residential medium-voltage distribution system using Matlab ®. These simulations are executed for two cases; simple Distributed Voltage Control (DVC) and DVC with optimized loss cost (DVC + Penalty Function). A sensitivity analysis is performed based on DG penetration. The results indicate that costs of losses and DG curtailments are directly proportional to the DG penetration, while in case 2 there is a significant reduction in total loss. For lower DG penetration, losses are reduced more or less 50%, while for higher DG penetration, loss reduction is not very significant. Another observation is that the newer stricter limits calculated by cost optimization moves towards the statutory limits of ±10% of the nominal with the increasing DG penetration as for 25, 45 and 65% limits calculated are ±5, ±6.25 and 8.75% respectively. Observed results conclude that the novel voltage control algorithm proposed in case 1 is able to deal with the voltage control problem instantly but with higher losses. In contrast, case 2 make sure to reduce the network losses through proposed iterative method of loss cost optimization by OLTCA, slowly with time.

Keywords: distributed voltage control, distribution system, multi-agent systems, smart grids

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Authors: Ali Ahmed Ali Al-Juboori, H. Zhu, D. Wexler, H. Li, C. Lu, J. McLeod, S. Pannila, J. Barnes

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A number of studies have focused on the formation mechanics of white etching layer and its origin in the railway operation. Until recently, the following hypotheses consider the precise mechanics of WELs formation: (i) WELs are the result of thermal process caused by wheel slip; (ii) WELs are mechanically induced by severe plastic deformation; (iii) WELs are caused by a combination of thermo-mechanical process. The mechanisms discussed above lead to occurrence of white etching layers on the area of wheel and rail contact. This is because the contact patch which is the active point of the wheel on the rail is exposed to highest shear stresses which result in localised severe plastic deformation; and highest rate of heat caused by wheel slipe during excessive traction or braking effort. However, if the WELs are not on the running band area, it would suggest that there is another cause of WELs formation. In railway system, particularly electrified railway, arcing phenomenon has been occurring more often and regularly on the rails. In electrified railway, the current is delivered to the train traction motor via contact wires and then returned to the station via the contact between the wheel and the rail. If the contact between the wheel and the rail is temporarily losing, due to dynamic vibration, entrapped dirt or water, lubricant effect or oxidation occurrences, high current can jump through the gap and results in arcing. The other resources of arcing also include the wheel passage the insulated joint and lightning on a train during bad weather. During the arcing, an extensive heat is generated and speared over a large area of top surface of rail. Thus, arcing is considered another heat source in the rail head (rather than wheel slipe) that results in microstructural changes and white etching layer formation. A head hardened (HH) rail steel, cut from a curved rail truck was used for the investigation. Samples were sectioned from a depth of 10 mm below the rail surface, where the material is considered to be still within the hardened layer but away from any microstructural changes on the top surface layer caused by train passage. These samples were subjected to electrical discharges by using Gas Tungsten Arc Welding (GTAW) machine. The arc current was controlled and moved along the samples surface in the direction of travel, as indicated by an arrow. Five different conditions were applied on the surface of the samples. Samples containing pre-existed WELs, taken from ex-service rail surface, were also considered in this study for comparison. Both simulated and ex-serviced WELs were characterised by advanced methods including SEM, TEM, TKD, EDS, XRD. Samples for TEM and TKFD were prepared by Focused Ion Beam (FIB) milling. The results showed that both simulated WELs by electrical arcing and ex-service WEL comprise similar microstructure. Brown etching layer was found with WELs and likely induced by a concurrent tempering process. This study provided a clear understanding of new formation mechanics of WELs which contributes to track maintenance procedure.

Keywords: white etching layer, arcing, brown etching layer, material characterisation

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Authors: Yazan S. Khaled, Shazana Shamsuddin, Jim Tiernan, Mike McPherson, Thomas Hughes, Paul Millner, David G. Jayne

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Introduction: There is a need for real-time imaging of colorectal cancer (CRC) to allow tailored surgery to the disease stage. Fluorescence guided laparoscopic imaging of primary colorectal cancer and the draining lymphatics would potentially bring stratified surgery into clinical practice and realign future CRC management to the needs of patients. Fluorescent nanoparticles can offer many advantages in terms of intra-operative imaging and therapy (theranostic) in comparison with traditional soluble reagents. Nanoparticles can be functionalised with diverse reagents and then targeted to the correct tissue using an antibody or Affimer (artificial binding protein). We aimed to develop and test fluorescent silica nanoparticles and targeted against CRC using an anti-carcinoembryonic antigen (CEA) Affimer (Aff). Methods: Anti-CEA and control Myoglobin Affimer binders were subcloned into the expressing vector pET11 followed by transformation into BL21 Star™ (DE3) E.coli. The expression of Affimer binders was induced using 0.1 mM isopropyl β-D-1-thiogalactopyranoside (IPTG). Cells were harvested, lysed and purified using nickle chelating affinity chromatography. The photosensitiser Foslip (soluble analogue of 5,10,15,20-Tetra(m-hydroxyphenyl) chlorin) was incorporated into the core of silica nanoparticles using water-in-oil microemulsion technique. Anti-CEA or control Affs were conjugated to silica nanoparticles surface using sulfosuccinimidyl-4-(N-maleimidomethyl) cyclohexane-1-carboxylate (sulfo SMCC) chemical linker. Binding of CEA-Aff or control nanoparticles to colorectal cancer cells (LoVo, LS174T and HC116) was quantified in vitro using confocal microscopy. Results: The molecular weights of the obtained band of Affimers were ~12.5KDa while the diameter of functionalised silica nanoparticles was ~80nm. CEA-Affimer targeted nanoparticles demonstrated 9.4, 5.8 and 2.5 fold greater fluorescence than control in, LoVo, LS174T and HCT116 cells respectively (p < 0.002) for the single slice analysis. A similar pattern of successful CEA-targeted fluorescence was observed in the maximum image projection analysis, with CEA-targeted nanoparticles demonstrating 4.1, 2.9 and 2.4 fold greater fluorescence than control particles in LoVo, LS174T, and HCT116 cells respectively (p < 0.0002). There was no significant difference in fluorescence for CEA-Affimer vs. CEA-Antibody targeted nanoparticles. Conclusion: We are the first to demonstrate that Foslip-doped silica nanoparticles conjugated to anti-CEA Affimers via SMCC allowed tumour cell-specific fluorescent targeting in vitro, and had shown sufficient promise to justify testing in an animal model of colorectal cancer. CEA-Affimer appears to be a suitable targeting molecule to replace CEA-Antibody. Targeted silica nanoparticles loaded with Foslip photosensitiser is now being optimised to drive photodynamic killing, via reactive oxygen generation.

Keywords: colorectal cancer, silica nanoparticles, Affimers, antibodies, imaging

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Authors: Makhan Maharjan, Mani Ulaganathan, Vanchiappan Aravindan, Srinivasan Madhavi, Jing-Yuan Wang, Tuti Mariana Lim

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There is great interest to exploit sustainable, low-cost, renewable resources as carbon precursors for energy storage applications. Research on development of energy storage devices has been growing rapidly due to mismatch in power supply and demand from renewable energy sources This paper reported the synthesis of porous activated carbon from biomass waste and evaluated its performance in supercapicators. In this work, we employed orange peel (waste material) as the starting material and synthesized activated carbon by pyrolysis of KOH impregnated orange peel char at 800 °C in argon atmosphere. The resultant orange peel-derived activated carbon (OP-AC) exhibited a high BET surface area of 1,901 m2 g-1, which is the highest surface area so far reported for the orange peel. The pore size distribution (PSD) curve exhibits the pores centered at 11.26 Å pore width, suggesting dominant microporosity. The OP-AC was studied as positive electrode in combination with different negative electrode materials, such as pre-lithiated graphite (LiC6) and Li4Ti5O12 for making different hybrid capacitors. The lithium ion capacitor (LIC) fabricated using OP-AC with pre-lithiated graphite delivered a high energy density of ~106 Wh kg–1. The energy density for OP-AC||Li4Ti5O12 capacitor was ~35 Wh kg–1. For comparison purpose, configuration of OP-AC||OP-AC capacitors were studied in both aqueous (1M H2SO4) and organic (1M LiPF6 in EC-DMC) electrolytes, which delivered the energy density of 6.6 Wh kg-1 and 16.3 Wh kg-1, respectively. The cycling retentions obtained at current density of 1 A g–1 were ~85.8, ~87.0 ~82.2 and ~58.8% after 2500 cycles for OP-AC||OP-AC (aqueous), OP-AC||OP-AC (organic), OP-AC||Li4Ti5O12 and OP-AC||LiC6 configurations, respectively. In addition, characterization studies were performed by elemental and proximate composition, thermogravimetry, field emission-scanning electron microscopy, Raman spectra, X-ray diffraction (XRD) pattern, Fourier transform-infrared, X-ray photoelectron spectroscopy (XPS) and N2 sorption isotherms. The morphological features from FE-SEM exhibited well-developed porous structures. Two typical broad peaks observed in the XRD framework of the synthesized carbon implies amorphous graphitic structure. The ratio of 0.86 for ID/IG in Raman spectra infers high degree of graphitization in the sample. The band spectra of C 1s in XPS display the well resolved peaks related to carbon atoms in various chemical environments; for instances, the characteristics binding energies appeared at ~283.83, ~284.83, ~286.13, ~288.56, and ~290.70 eV which correspond to sp2 -graphitic C, sp3 -graphitic C, C-O, C=O and π-π*, respectively. Characterization studies revealed the synthesized carbon to be promising electrode material towards the application for energy storage devices. The findings opened up the possibility of developing high energy LICs from abundant, low-cost, renewable biomass waste.

Keywords: lithium-ion capacitors, orange peel, pre-lithiated graphite, supercapacitors

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Authors: Sachil Kumar, Anoop Kumar Verma, Wahid Ali, Uma Shankar Singh

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Globally approximately 55.3 million people die each year. In the India there were 95 lakh annual deaths in 2013. The number of deaths resulted from homicides, suicides and unintentional injuries in the same period was about 5.7 lakh. The ever-increasing crime rate necessitated the development of methods for determining time since death. An erroneous time of death window can lead investigators down the wrong path or possibly focus a case on an innocent suspect. In this regard a research was carried out by analyzing the temperature dependent degradation of a Cardiac Troponin-T protein (cTnT) in the myocardium postmortem as a marker for time since death. Cardiac tissue samples were collected from (n=6) medico-legal autopsies, (in the Department of Forensic Medicine and Toxicology, King George’s Medical University, Lucknow India) after informed consent from the relatives and studied post-mortem degradation by incubation of the cardiac tissue at room temperature (20±2 OC), 12 0C, 25 0C and 37 0C for different time periods ((~5, 26, 50, 84, 132, 157, 180, 205, and 230 hours). The cases included were the subjects of road traffic accidents (RTA) without any prior history of disease who died in the hospital and their exact time of death was known. The analysis involved extraction of the protein, separation by denaturing gel electrophoresis (SDS-PAGE) and visualization by Western blot using cTnT specific monoclonal antibodies. The area of the bands within a lane was quantified by scanning and digitizing the image using Gel Doc. The data shows a distinct temporal profile corresponding to the degradation of cTnT by proteases found in cardiac muscle. The disappearance of intact cTnT and the appearance of lower molecular weight bands are easily observed. Western blot data clearly showed the intact protein at 42 kDa, two major (27 kDa, 10kDa) fragments, two additional minor fragments (32 kDa) and formation of low molecular weight fragments as time increases. At 12 0C the intensity of band (intact cTnT) decreased steadily as compared to RT, 25 0C and 37 0C. Overall, both PMI and temperature had a statistically significant effect where the greatest amount of protein breakdown was observed within the first 38 h and at the highest temperature, 37 0C. The combination of high temperature (37 0C) and long Postmortem interval (105.15 hrs) had the most drastic effect on the breakdown of cTnT. If the percent intact cTnT is calculated from the total area integrated within a Western blot lane, then the percent intact cTnT shows a pseudo-first order relationship when plotted against the log of the time postmortem. These plots show a good coefficient of correlation of r = 0.95 (p=0.003) for the regression of the human heart at different temperature conditions. The data presented demonstrates that this technique can provide an extended time range during which Postmortem interval can be more accurately estimated.

Keywords: degradation, postmortem interval, proteolysis, temperature, troponin

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Authors: I. Hosni, L. Bennaceur Farah, N. Saber, R Bennaceur

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Soil moisture content is a key variable in many environmental sciences. Even though it represents a small proportion of the liquid freshwater on Earth, it modulates interactions between the land surface and the atmosphere, thereby influencing climate and weather. Accurate modeling of the above processes depends on the ability to provide a proper spatial characterization of soil moisture. The measurement of soil moisture content allows assessment of soil water resources in the field of hydrology and agronomy. The second parameter in interaction with the radar signal is the geometric structure of the soil. Most traditional electromagnetic models consider natural surfaces as single scale zero mean stationary Gaussian random processes. Roughness behavior is characterized by statistical parameters like the Root Mean Square (RMS) height and the correlation length. Then, the main problem is that the agreement between experimental measurements and theoretical values is usually poor due to the large variability of the correlation function, and as a consequence, backscattering models have often failed to predict correctly backscattering. In this study, surfaces are considered as band-limited fractal random processes corresponding to a superposition of a finite number of one-dimensional Gaussian process each one having a spatial scale. Multiscale roughness is characterized by two parameters, the first one is proportional to the RMS height, and the other one is related to the fractal dimension. Soil moisture is related to the complex dielectric constant. This multiscale description has been adapted to two-dimensional profiles using the bi-dimensional wavelet transform and the Mallat algorithm to describe more correctly natural surfaces. We characterize the soil surfaces and sub-surfaces by a three layers geo-electrical model. The upper layer is described by its dielectric constant, thickness, a multiscale bi-dimensional surface roughness model by using the wavelet transform and the Mallat algorithm, and volume scattering parameters. The lower layer is divided into three fictive layers separated by an assumed plane interface. These three layers were modeled by an effective medium characterized by an apparent effective dielectric constant taking into account the presence of air pockets in the soil. We have adopted the 2D multiscale three layers small perturbations model including, firstly air pockets in the soil sub-structure, and then a vegetable canopy in the soil surface structure, that is to simulate the radar backscattering. A sensitivity analysis of backscattering coefficient dependence on multiscale roughness and new soil moisture has been performed. Later, we proposed to change the dielectric constant of the multilayer medium because it takes into account the different moisture values of each layer in the soil. A sensitivity analysis of the backscattering coefficient, including the air pockets in the volume structure with respect to the multiscale roughness parameters and the apparent dielectric constant, was carried out. Finally, we proposed to study the behavior of the backscattering coefficient of the radar on a soil having a vegetable layer in its surface structure.

Keywords: multiscale, bidimensional, wavelets, backscattering, multilayer, SPM, air pockets

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Authors: Leslie Raphael de M. Ferraz, Salvana Priscylla M. Costa, Tarcyla de A. Gomes, Giovanna Christinne R. M. Schver, Cristóvão R. da Silva, Magaly Andreza M. de Lyra, Danilo Augusto F. Fontes, Larissa A. Rolim, Amanda Carla Q. M. Vieira, Miracy M. de Albuquerque, Pedro J. Rolim-Neto

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Efavirenz (EFV) is a drug used as first-line treatment of AIDS. However, it has poor aqueous solubility and wettability, presenting problems in the gastrointestinal tract absorption and bioavailability. One of the most promising strategies to improve the solubility is the use of solid dispersions (SD). Therefore, this study aimed to characterize SD EFZ with the polymers: PVP-K30, PVPVA 64 and SOLUPLUS in order to find an optimal formulation to compose a future pharmaceutical product for AIDS therapy. Initially, Physical Mixtures (PM) and SD with the polymers were obtained containing 10, 20, 50 and 80% of drug (w/w) by the solvent method. The best formulation obtained between the SD was selected by in vitro dissolution test. Finally, the drug-carrier system chosen, in all ratios obtained, were analyzed by the following techniques: Differential Scanning Calorimetry (DSC), polarization microscopy, Scanning Electron Microscopy (SEM) and spectrophotometry of absorption in the region of infrared (IR). From the dissolution profiles of EFV, PM and SD, the values of area Under The Curve (AUC) were calculated. The data showed that the AUC of all PM is greater than the isolated EFV, this result is derived from the hydrophilic properties of the polymers thus favoring a decrease in surface tension between the drug and the dissolution medium. In adittion, this ensures an increasing of wettability of the drug. In parallel, it was found that SD whom had higher AUC values, were those who have the greatest amount of polymer (with only 10% drug). As the amount of drug increases, it was noticed that these results either decrease or are statistically similar. The AUC values of the SD using the three different polymers, followed this decreasing order: SD PVPVA 64-EFV 10% > SD PVP-K30-EFV 10% > SD Soluplus®-EFV 10%. The DSC curves of SD’s did not show the characteristic endothermic event of drug melt process, suggesting that the EFV was converted to its amorphous state. The analysis of polarized light microscopy showed significant birefringence of the PM’s, but this was not observed in films of SD’s, thus suggesting the conversion of the drug from the crystalline to the amorphous state. In electron micrographs of all PM, independently of the percentage of the drug, the crystal structure of EFV was clearly detectable. Moreover, electron micrographs of the SD with the two polymers in different ratios investigated, we observed the presence of particles with irregular size and morphology, also occurring an extensive change in the appearance of the polymer, not being possible to differentiate the two components. IR spectra of PM corresponds to the overlapping of polymer and EFV bands indicating thereby that there is no interaction between them, unlike the spectra of all SD that showed complete disappearance of the band related to the axial deformation of the NH group of EFV. Therefore, this study was able to obtain a suitable formulation to overcome the solubility limitations of the EFV, since SD PVPVA 64-EFZ 10% was chosen as the best system in delay crystallization of the prototype, reaching higher levels of super saturation.

Keywords: characterization, dissolution, Efavirenz, solid dispersions

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Authors: Anil Saini, Jatinder Kumar Ratan

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Now a day, the key issue for the scientific community is to devise the innovative technologies for sustainable control of urban pollution. In urban cities, a large surface area of the masonry structures, buildings, and pavements is exposed to the open environment, which may be utilized for the control of air pollution, if it is built from the photocatalytically active cement-based constructional materials such as concrete, mortars, paints, and blocks, etc. The photocatalytically active cement is formulated by incorporating a photocatalyst in the cement matrix, and such cement is generally known as self-cleaning cement In the literature, self-cleaning cement has been synthesized by incorporating nanosized-TiO₂ (n-TiO₂) as a photocatalyst in the formulation of the cement. However, the utilization of n-TiO₂ for the formulation of self-cleaning cement has the drawbacks of nano-toxicity, higher cost, and agglomeration as far as the commercial production and applications are concerned. The use of microsized-TiO₂ (m-TiO₂) in place of n-TiO₂ for the commercial manufacture of self-cleaning cement could avoid the above-mentioned problems. However, m-TiO₂ is less photocatalytically active as compared to n- TiO₂ due to smaller surface area, higher band gap, and increased recombination rate. As such, the use of m-TiO₂ in the formulation of self-cleaning cement may lead to a reduction in photocatalytic activity, thus, reducing the self-cleaning, depolluting, and antimicrobial abilities of the resultant cement material. So improvement in the photoactivity of m-TiO₂ based self-cleaning cement is the key issue for its practical applications in the present scenario. The current work proposes the use of surface-fluorinated m-TiO₂ for the formulation of self-cleaning cement to enhance its photocatalytic activity. The calcined dolomite, a constructional material, has also been utilized as co-adsorbent along with the surface-fluorinated m-TiO₂ in the formulation of self-cleaning cement to enhance the photocatalytic performance. The surface-fluorinated m-TiO₂, calcined dolomite, and the formulated self-cleaning cement were characterized using diffuse reflectance spectroscopy (DRS), X-ray diffraction analysis (XRD), field emission-scanning electron microscopy (FE-SEM), energy dispersive x-ray spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), BET (Brunauer–Emmett–Teller) surface area, and energy dispersive X-ray fluorescence spectrometry (EDXRF). The self-cleaning property of the as-prepared self-cleaning cement was evaluated using the methylene blue (MB) test. The depolluting ability of the formulated self-cleaning cement was assessed through a continuous NOX removal test. The antimicrobial activity of the self-cleaning cement was appraised using the method of the zone of inhibition. The as-prepared self-cleaning cement obtained by uniform mixing of 87% clinker, 10% calcined dolomite, and 3% surface-fluorinated m-TiO₂ showed a remarkable self-cleaning property by providing 53.9% degradation of the coated MB dye. The self-cleaning cement also depicted a noteworthy depolluting ability by removing 5.5% of NOx from the air. The inactivation of B. subtiltis bacteria in the presence of light confirmed the significant antimicrobial property of the formulated self-cleaning cement. The self-cleaning, depolluting, and antimicrobial results are attributed to the synergetic effect of surface-fluorinated m-TiO₂ and calcined dolomite in the cement matrix. The present study opens an idea and route for further research for acile and economical formulation of self-cleaning cement.

Keywords: microsized-titanium dioxide (m-TiO₂), self-cleaning cement, photocatalysis, surface-fluorination

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Authors: R. R. Galiev, I. I. Lykov, A. E. Shitikov, I. A. Bilenko

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Dual-comb interferometry is based on the mixing of two optical frequency combs with slightly different lines spacing which results in the mapping of the optical spectrum into the radio-frequency domain for future digitizing and numerical processing. The dual-comb approach enables diverse applications, including metrology, fast high-precision spectroscopy, and distance range. Ordinary frequency-modulated continuous-wave (FMCW) laser-based Light Identification Detection and Ranging systems (LIDARs) suffer from two main disadvantages: slow and unreliable mechanical, spatial scan and a rather wide linewidth of conventional lasers, which limits speed measurement resolution. Dual-comb distance measurements with Allan deviations down to 12 nanometers at averaging times of 13 microseconds, along with ultrafast ranging at acquisition rates of 100 megahertz, allowing for an in-flight sampling of gun projectiles moving at 150 meters per second, was previously demonstrated. Nevertheless, pump lasers with EDFA amplifiers made the device bulky and expensive. An alternative approach is a direct coupling of the laser to a reference microring cavity. Backscattering can tune the laser to the eigenfrequency of the cavity via the so-called self-injection locked (SIL) effect. Moreover, the nonlinearity of the cavity allows a solitonic frequency comb generation in the very same cavity. In this work, we developed a fully integrated, power-efficient, electrically driven dual-micro comb source based on the semiconductor lasers SIL to high-quality integrated Si3N4 microresonators. We managed to obtain robust 1400-1700 nm combs generation with a 150 GHz or 1 THz lines spacing and measure less than a 1 kHz Lorentzian withs of stable, MHz spaced beat notes in a GHz band using two separated chips, each pumped by its own, self-injection locked laser. A deep investigation of the SIL dynamic allows us to find out the turn-key operation regime even for affordable Fabry-Perot multifrequency lasers used as a pump. It is important that such lasers are usually more powerful than DFB ones, which were also tested in our experiments. In order to test the advantages of the proposed techniques, we experimentally measured a minimum detectable speed of a reflective object. It has been shown that the narrow line of the laser locked to the microresonator provides markedly better velocity accuracy, showing velocity resolution down to 16 nm/s, while the no-SIL diode laser only allowed 160 nm/s with good accuracy. The results obtained are in agreement with the estimations and open up ways to develop LIDARs based on compact and cheap lasers. Our implementation uses affordable components, including semiconductor laser diodes and commercially available silicon nitride photonic circuits with microresonators.

Keywords: dual-comb spectroscopy, LIDAR, optical microresonator, self-injection locking

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Authors: Sujosh Nandi, Proshanta Guha

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Synthetic plastics are preferred for food packaging due to high strength, stretch-ability, good water vapor and gas barrier properties, transparency and low cost. However, environmental pollution generated by these synthetic plastics is a major concern of modern human civilization. Therefore, use of biodegradable polymers as a substitute for synthetic non-biodegradable polymers are encouraged to be used even after considering drawbacks related to mechanical and barrier properties of the films. Starch is considered one of the potential raw material for the biodegradable polymer, encounters poor water barrier property and mechanical properties due to its hydrophilic nature. That apart, recrystallization of starch molecules occurs during aging which decreases flexibility and increases elastic modulus of the film. The recrystallization process can be minimized by blending of other hydrocolloids having similar structural compatibility, into the starch matrix. Therefore, incorporation of guar gum having a similar structural backbone, into the starch matrix can introduce a potential film into the realm of biodegradable polymer. However, hydrophilic nature of both starch and guar gum, water barrier property of the film is low. One of the prospective solution to enhance this could be modification of the potato starch/guar gum (PSGG) composite film using cross-linker. Over the years, several cross-linking agents such as phosphorus oxychloride, sodium trimetaphosphate, etc. have been used to improve water vapor permeability (WVP) of the films. However, these chemical cross-linking agents are toxic, expensive and take longer time to degrade. Therefore, naturally available carboxylic acid (tartaric acid, malonic acid, succinic acid, etc.) had been used as a cross-linker and found that water barrier property enhanced substantially. As per our knowledge, no works have been reported with tartaric acid and succinic acid as a cross-linking agent blended with the PSGG films. Therefore, the objective of the present study was to examine the changes in water vapor barrier property and mechanical properties of the PSGG films after cross-linked with tartaric acid (TA) and succinic acid (SA). The cross-linkers were blended with PSGG film-forming solution at four different concentrations (4, 8, 12 & 16%) and cast on teflon plate at 37°C for 20 h. From the fourier-transform infrared spectroscopy (FTIR) study of the developed films, a band at 1720cm-1 was observed which is attributed to the formation of ester group in the developed films. On the other hand, it was observed that tensile strength (TS) of the cross-linked film decreased compared to non-cross linked films, whereas strain at break increased by several folds. Moreover, the results depicted that tensile strength diminished with increasing the concentration of TA or SA and lowest TS (1.62 MPa) was observed for 16% SA. That apart, maximum strain at break was also observed for TA at 16% and the reason behind this could be a lesser degree of crystallinity of the TA cross-linked films compared to SA. However, water vapor permeability of succinic acid cross-linked film was reduced significantly, but it was enhanced significantly by addition of tartaric acid.

Keywords: cross linking agent, guar gum, organic acids, potato starch

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Authors: Gianmarco Taveri, Ivo Dlouhy

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Geopolymers are well-suited materials to abate CO2 emission coming from the Portland cement production, and then replace them, in the near future, in building and other applications. The cost of production of geopolymers may be seen the only weakness, but the use of wastes as raw materials could provide a valid solution to this problem, as demonstrated by the successful incorporation of fly-ash, a by-product of thermal power plants, and waste glasses. Recycled glass in waste-derived geopolymers was lately employed as a further silica source. In this work we present, for the first time, the introduction of recycled borosilicate glass (BSG). BSG is actually a waste glass, since it derives from dismantled pharmaceutical vials and cannot be reused in the manufacturing of the original articles. Owing to the specific chemical composition (BSG is an ‘alumino-boro-silicate’), it was conceived to provide the key components of zeolitic networks, such as amorphous silica and alumina, as well as boria (B2O3), which may replace Al2O3 and contribute to the polycondensation process. The solid–state MAS NMR spectroscopy was used to assess the extent of boron oxide incorporation in the structure of geopolymers, and to define the degree of networking. FTIR spectroscopy was utilized to define the degree of polymerization and to detect boron bond vibration into the structure. Mechanical performance was tested by means of 3 point bending (flexural strength), chevron notch test (fracture toughness), compression test (compressive strength), micro-indentation test (Vicker’s hardness). Spectroscopy (SEM and Confocal spectroscopy) was performed on the specimens conducted to failure. FTIR showed a characteristic absorption band attributed to the stretching modes of tetrahedral boron ions, whose tetrahedral configuration is compatible to the reaction product of geopolymerization. 27Al NMR and 29Si NMR spectra were instrumental in understanding the extent of the reaction. 11B NMR spectroscopies evidenced a change of the trigonal boron (BO3) inside the BSG in favor of a quasi-total tetrahedral boron configuration (BO4). Thanks to these results, it was inferred that boron is part of the geopolymeric structure, replacing the Si in the network, similarly to the aluminum, and therefore improving the quality of the microstructure, in favor of a more cross-linked network. As expected, the material gained as much as 25% in compressive strength (45 MPa) compared to the literature, whereas no improvements were detected in flexural strength (~ 5 MPa) and superficial hardness (~ 78 HV). The material also exhibited a low fracture toughness (0.35 MPa*m1/2), with a tangible brittleness. SEM micrographies corroborated this behavior, showing a ragged surface, along with several cracks, due to the high presence of porosity and impurities, acting as preferential points for crack initiation. The 3D pattern of the surface fracture, following the confocal spectroscopy, evidenced an irregular crack propagation, whose proclivity was mainly, but not always, to follow the porosity. Hence, the crack initiation and propagation are largely unpredictable.

Keywords: borosilicate glass, characterization, fly-ash, geopolymerization

Procedia PDF Downloads 208

Authors: Zanele D. Ngwenya, Mustapha Mohammed, Felix D. Dakora

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Legumes are a major source of biological nitrogen, and therefore play a crucial role in maintaining soil productivity in smallholder agriculture in southern Africa. Through their ability to fix atmospheric nitrogen in root nodules, legumes are a better option for sustainable nitrogen supply in cropping systems than chemical fertilisers. For decades, farmers have been highly receptive to the use of rhizobial inoculants as a source of nitrogen due mainly to the availability of elite rhizobial strains at a much lower compared to chemical fertilisers. To improve the efficiency of the legume-rhizobia symbiosis in African soils would require the use of highly effective rhizobia capable of nodulating a wide range of host plants. This study assessed the morphogenetic diversity, photosynthetic functioning and relative symbiotic effectiveness (RSE) of groundnut, jack bean and soybean microsymbionts in Eswatini soils as a first step to identifying superior isolates for inoculant production. According to the manufacturer's instructions, rhizobial isolates were cultured in yeast-mannitol (YM) broth until the late log phase and the bacterial genomic DNA was extracted using GenElute bacterial genomic DNA kit. The extracted DNA was subjected to enterobacterial repetitive intergenic consensus-PCR (ERIC-PCR) and a dendrogram constructed from the band patterns to assess rhizobial diversity. To assess the N2-fixing efficiency of the authenticated rhizobia, photosynthetic rates (A), stomatal conductance (gs), and transpiration rates (E) were measured at flowering for plants inoculated with the test isolates. The plants were then harvested for nodulation assessment and measurement of plant growth as shoot biomass. The results of ERIC-PCR fingerprinting revealed the presence of high genetic diversity among the microsymbionts nodulating each of the three test legumes, with many of them showing less than 70% ERIC-PCR relatedness. The dendrogram generated from ERIC-PCR profiles grouped the groundnut isolates into 5 major clusters, while the jack bean and soybean isolates were grouped into 6 and 7 major clusters, respectively. Furthermore, the isolates also elicited variable nodule number per plant, nodule dry matter, shoot biomass and photosynthetic rates in their respective host plants under glasshouse conditions. Of the groundnut isolates tested, 38% recorded high relative symbiotic effectiveness (RSE >80), while 55% of the jack bean isolates and 93% of the soybean isolates recorded high RSE (>80) compared to the commercial Bradyrhizobium strains. About 13%, 27% and 83% of the top N₂-fixing groundnut, jack bean and soybean isolates, respectively, elicited much higher relative symbiotic efficiency (RSE) than the commercial strain, suggesting their potential for use in inoculant production after field testing. There was a tendency for both low and high N₂-fixing isolates to group together in the dendrogram from ERIC-PCR profiles, which suggests that RSE can differ significantly among closely related microsymbionts.

Keywords: genetic diversity, relative symbiotic effectiveness, inoculant, N₂-fixing

Procedia PDF Downloads 221

Authors: Sutapa Mondal Roy, Suban K. Sahoo

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The primary aim of this work is to synthesis silver nanoparticles (AgNPs) through environmentally benign routes to avoid any chemical toxicity related undesired side effects. The nanoparticles were stabilized with drug ciprofloxacin (Cp) and were studied for their effectiveness as drug delivery agent. Targeted drug delivery improves the therapeutic potential of drugs at the diseased site as well as lowers the overall dose and undesired side effects. The small size of nanoparticles greatly facilitates the transport of active agents (drugs) across biological membranes and allows them to pass through the smallest capillaries in the body that are 5-6 μm in diameter, and can minimize possible undesired side effects. AgNPs are non-toxic, inert, stable, and has a high binding capacity and thus can be considered as biomaterials. AgNPs were synthesized from the nutrient broth supernatant after the culture of environment-friendly bacteria Bacillus subtilis. The AgNPs were found to show the surface plasmon resonance (SPR) band at 425 nm. The Cp capped Ag nanoparticles formation was complete within 30 minutes, which was confirmed from absorbance spectroscopy. Physico-chemical nature of the AgNPs-Cp system was confirmed by Dynamic Light Scattering (DLS), Transmission Electron Microscopy (TEM) etc. The AgNPs-Cp system size was found to be in the range of 30-40 nm. To monitor the kinetics of drug release from the surface of nanoparticles, the release of Cp was carried out by careful dialysis keeping AgNPs-Cp system inside the dialysis bag at pH 7.4 over time. The drug release was almost complete after 30 hrs. During the drug delivery process, to understand the AgNPs-Cp system in a better way, the sincere theoretical investigation is been performed employing Density Functional Theory. Electronic charge transfer, electron density, binding energy as well as thermodynamic properties like enthalpy, entropy, Gibbs free energy etc. has been predicted. The electronic and thermodynamic properties, governed by the AgNPs-Cp interactions, indicate that the formation of AgNPs-Cp system is exothermic i.e. thermodynamically favorable process. The binding energy and charge transfer analysis implies the optimum stability of the AgNPs-Cp system. Thus, the synthesized Cp-Ag nanoparticles can be effectively used for biological purposes due to its environmentally benign routes of synthesis procedures, which is clean, biocompatible, non-toxic, safe, cost-effective, sustainable and eco-friendly. The Cp-AgNPs as biomaterials can be successfully used for drug delivery procedures due to slow release of drug from nanoparticles over a considerable period of time. The kinetics of the drug release show that this drug-nanoparticle assembly can be effectively used as potential tools for therapeutic applications. The ease of synthetic procedure, lack of possible chemical toxicity and their biological activity along with excellent application as drug delivery agent will open up vista of using nanoparticles as effective and successful drug delivery agent to be used in modern days.

Keywords: silver nanoparticles, ciprofloxacin, density functional theory, drug delivery

Procedia PDF Downloads 384

Authors: S. Cichosz, A. Masek

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A new cellulose hybrid modification approach, which is undoubtedly a scientific novelty, is introduced. The study reports the properties of cellulose (Arbocel UFC100 – Ultra Fine Cellulose) and characterizes cellulose filled polymer composites based on an ethylene-norbornene copolymer (TOPAS Elastomer E-140). Moreover, the approach of physicochemical two-stage cellulose treatment is introduced: solvent exchange (to ethanol or hexane) and further chemical modification with maleic anhydride (MA). Furthermore, the impact of the drying process on cellulose properties was investigated. Suitable measurements were carried out to characterize cellulose fibers: spectroscopic investigation (Fourier Transform Infrared Spektrofotometer-FTIR, Near InfraRed spectroscopy-NIR), thermal analysis (Differential scanning calorimetry, Thermal gravimetric analysis ) and Karl Fischer titration. It should be emphasized that for all UFC100 treatments carried out, a decrease in moisture content was evidenced. FT-IR reveals a drop in absorption band intensity at 3334 cm-1, the peak is associated with both –OH moieties and water. Similar results were obtained with Karl Fischer titration. Based on the results obtained, it may be claimed that the employment of ethanol contributes greatly to the lowering of cellulose water absorption ability (decrease of moisture content to approximately 1.65%). Additionally, regarding polymer composite properties, crucial data has been obtained from the mechanical and thermal analysis. The highest material performance was noted in the case of the composite sample that contained cellulose modified with MA after a solvent exchange with ethanol. This specimen exhibited sufficient tensile strength, which is almost the same as that of the neat polymer matrix – in the region of 40 MPa. Moreover, both the Payne effect and filler efficiency factor, calculated based on dynamic mechanical analysis (DMA), reveal the possibility of the filler having a reinforcing nature. What is also interesting is that, according to the Payne effect results, fibers dried before the further chemical modification are assumed to allow more regular filler structure development in the polymer matrix (Payne effect maximum at 1.60 MPa), compared with those not dried (Payne effect in the range 0.84-1.26 MPa). Furthermore, taking into consideration the data gathered from DSC and TGA, higher thermal stability is obtained in case of the materials filled with fibers that were dried before the carried out treatments (degradation activation energy in the region of 195 kJ/mol) in comparison with the polymer composite samples filled with unmodified cellulose (degradation activation energy of approximately 180 kJ/mol). To author’s best knowledge this work results in the introduction of a novel, new filler hybrid treatment approach. Moreover, valuable data regarding the properties of composites filled with cellulose fibers of various moisture contents have been provided. It should be emphasized that plant fiber-based polymer bio-materials described in this research might contribute significantly to polymer waste minimization because they are more readily degraded.

Keywords: cellulose fibers, solvent exchange, moisture content, ethylene-norbornene copolymer

Procedia PDF Downloads 115

Authors: Jiahui You, Kyung Jae Lee

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Hydraulic fracturing fluid (HFF) is widely used in shale reservoir productions. HFF contains diverse chemical additives, which result in the dissolution and precipitation of minerals through multiple chemical reactions. In this study, a new pore-scale Darcy–Brinkman–Stokes (DBS) model coupled with Level Set Method (LSM) is developed to address the microscopic phenomena occurring during the iron–HFF interaction, by numerically describing mass transport, chemical reactions, and pore structure evolution. The new model is developed based on OpenFOAM, which is an open-source platform for computational fluid dynamics. Here, the DBS momentum equation is used to solve for velocity by accounting for the fluid-solid mass transfer; an advection-diffusion equation is used to compute the distribution of injected HFF and iron. The reaction–induced pore evolution is captured by applying the LSM, where the solid-liquid interface is updated by solving the level set distance function and reinitialized to a signed distance function. Then, a smoothened Heaviside function gives a smoothed solid-liquid interface over a narrow band with a fixed thickness. The stated equations are discretized by the finite volume method, while the re-initialized equation is discretized by the central difference method. Gauss linear upwind scheme is used to solve the level set distance function, and the Pressure–Implicit with Splitting of Operators (PISO) method is used to solve the momentum equation. The numerical result is compared with 1–D analytical solution of fluid-solid interface for reaction-diffusion problems. Sensitivity analysis is conducted with various Damkohler number (DaII) and Peclet number (Pe). We categorize the Fe (III) precipitation into three patterns as a function of DaII and Pe: symmetrical smoothed growth, unsymmetrical growth, and dendritic growth. Pe and DaII significantly affect the location of precipitation, which is critical in determining the injection parameters of hydraulic fracturing. When DaII<1, the precipitation uniformly occurs on the solid surface both in upstream and downstream directions. When DaII>1, the precipitation mainly occurs on the solid surface in an upstream direction. When Pe>1, Fe (II) transported deeply into and precipitated inside the pores. When Pe<1, the precipitation of Fe (III) occurs mainly on the solid surface in an upstream direction, and they are easily precipitated inside the small pore structures. The porosity–permeability relationship is subsequently presented. This pore-scale model allows high confidence in the description of Fe (II) dissolution, transport, and Fe (III) precipitation. The model shows fast convergence and requires a low computational load. The results can provide reliable guidance for injecting HFF in shale reservoirs to avoid clogging and wellbore pollution. Understanding Fe (III) precipitation, and Fe (II) release and transport behaviors give rise to a highly efficient hydraulic fracture project.

Keywords: reactive-transport , Shale, Kerogen, precipitation

Procedia PDF Downloads 163

Authors: Ife Elegbeleye, Nnditshedzeni Eric, Regina Maphanga, Femi Elegbeleye, Femi Agunbiade

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The global potential of other renewable energy sources such as wind, hydroelectric, bio-mass, and geothermal is estimated to be approximately 13 %, with hydroelectricity constituting a larger percentage. Sunlight provides by far the largest of all carbon-neutral energy sources. More energy from the sunlight strikes the Earth in one hour (4.3 × 1020 J) than all the energy consumed on the planet in a year (4.1 × 1020 J), hence, solar energy remains the most abundant clean, renewable energy resources for mankind. Photovoltaic (PV) devices such as silicon solar cells, dye sensitized solar cells are utilized for harnessing solar energy. Polyene-diphenylaniline organic molecules are important sets of molecules that has stirred many research interest as photosensitizers in TiO₂ semiconductor-based dye sensitized solar cells (DSSCs). The advantages of organic dye molecule over metal-based complexes are higher extinction coefficient, moderate cost, good environmental compatibility, and electrochemical properties. The polyene-diphenylaniline organic dyes with basic configuration of donor-π-acceptor are affordable, easy to synthesize and possess chemical structures that can easily be modified to optimize their photocatalytic and spectral properties. The enormous interest in polyene-diphenylaniline dyes as photosensitizers is due to their fascinating spectral properties which include visible light to near infra-red-light absorption. In this work, density functional theory approach via GPAW software, Avogadro and ASE were employed to study the effect of methoxy functionalized group on the spectral properties of polyene-diphenylaniline dyes and their photons absorbing characteristics in the visible region to near infrared region of the solar spectrum. Our results showed that the two-phenyl based complexes D5 and D7 exhibits maximum absorption peaks at 750 nm and 850 nm, while D9 and D11 with methoxy group shows maximum absorption peak at 800 nm and 900 nm respectively. The highest absorption wavelength is notable for D9 and D11 containing additional polyene and methoxy groups. Also, D9 and D11 chromophores with the methoxy group shows lower energy gap of 0.98 and 0.85 respectively than the corresponding D5 and D7 dyes complexes with energy gap of 1.32 and 1.08. The analysis of their electron injection kinetics ∆Ginject into the band gap of TiO₂ shows that D9 and D11 with the methoxy group has higher electron injection kinetics of -2.070 and -2.030 than the corresponding polyene-diphenylaniline complexes without the addition of polyene group with ∆Ginject values of -2.820 and -2.130 respectively. Our findings suggest that the addition of functionalized group as an extension of the organic complexes results in higher light harvesting efficiencies and bathochromic shift of the absorption spectra to higher wavelength which suggest higher current densities and open circuit voltage in DSSCs. The study suggests that the photocatalytic properties of organic chromophores/complexes with donor-π-acceptor configuration can be enhanced by the addition of functionalized groups.

Keywords: renewable energy resource, solar energy, dye sensitized solar cells, polyene-diphenylaniline organic chromophores

Procedia PDF Downloads 111

Authors: Sunil Chandra, Himanshu Rawat, Vikas Gusain, Triparna Barman

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Forest fires are a recurrent phenomenon in the Himalayan region owing to the presence of vulnerable forest types, topographical gradients, climatic weather conditions, and anthropogenic pressure. The present study focuses on the identification of forest fire-affected areas in a small part of the West Himalayan region using a differential normalized burnt ratio method and spectral unmixing methods. The study area has a rugged terrain with the presence of sub-tropical pine forest, montane temperate forest, and sub-alpine forest and scrub. The major reason for fires in this region is anthropogenic in nature, with the practice of human-induced fires for getting fresh leaves, scaring wild animals to protect agricultural crops, grazing practices within reserved forests, and igniting fires for cooking and other reasons. The fires caused by the above reasons affect a large area on the ground, necessitating its precise estimation for further management and policy making. In the present study, two approaches have been used for carrying out a burnt area analysis. The first approach followed for burnt area analysis uses a differenced normalized burnt ratio (dNBR) index approach that uses the burnt ratio values generated using the Short-Wave Infrared (SWIR) band and Near Infrared (NIR) bands of the Sentinel-2 image. The results of the dNBR have been compared with the outputs of the spectral mixing methods. It has been found that the dNBR is able to create good results in fire-affected areas having homogenous forest stratum and with slope degree <5 degrees. However, in a rugged terrain where the landscape is largely influenced by the topographical variations, vegetation types, tree density, the results may be largely influenced by the effects of topography, complexity in tree composition, fuel load composition, and soil moisture. Hence, such variations in the factors influencing burnt area assessment may not be effectively carried out using a dNBR approach which is commonly followed for burnt area assessment over a large area. Hence, another approach that has been attempted in the present study utilizes a spectral mixing method where the individual pixel is tested before assigning an information class to it. The method uses a neural network approach utilizing Sentinel-2 bands. The training and testing data are generated from the Sentinel-2 data and the national field inventory, which is further used for generating outputs using ML tools. The analysis of the results indicates that the fire-affected regions and their severity can be better estimated using spectral unmixing methods, which have the capability to resolve the noise in the data and can classify the individual pixel to the precise burnt/unburnt class.

Keywords: categorical data, log linear modeling, neural network, shifting cultivation

Procedia PDF Downloads 54

Authors: Akeel A. Shah, Tong Zhang

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Computational approaches to learning the properties of materials are commonplace, motivated by the need to screen or design materials for a given application, e.g., semiconductors and energy storage. Experimental approaches can be both time consuming and costly. Unfortunately, computational approaches such as ab-initio electronic structure calculations and classical or ab-initio molecular dynamics are themselves can be too slow for the rapid evaluation of materials, often involving thousands to hundreds of thousands of candidates. Machine learning assisted approaches have been developed to overcome the time limitations of purely physics-based approaches. These approaches, on the other hand, require large volumes of data for training (hundreds of thousands on many standard data sets such as QM7b). This means that they are limited by how quickly such a large data set of physics-based simulations can be established. At high fidelity, such as configuration interaction, composite methods such as G4, and coupled cluster theory, gathering such a large data set can become infeasible, which can compromise the accuracy of the predictions - many applications require high accuracy, for example band structures and energy levels in semiconductor materials and the energetics of charge transfer in energy storage materials. In order to circumvent this problem, multi-fidelity approaches can be adopted, for example the Δ-ML method, which learns a high-fidelity output from a low-fidelity result such as Hartree-Fock or density functional theory (DFT). The general strategy is to learn a map between the low and high fidelity outputs, so that the high-fidelity output is obtained a simple sum of the physics-based low-fidelity and correction, Although this requires a low-fidelity calculation, it typically requires far fewer high-fidelity results to learn the correction map, and furthermore, the low-fidelity result, such as Hartree-Fock or semi-empirical ZINDO, is typically quick to obtain, For high-fidelity outputs the result can be an order of magnitude or more in speed up. In this work, a new multi-fidelity approach is developed, based on a graph convolutional network (GCN) combined with semi-supervised learning. The GCN allows for the material or molecule to be represented as a graph, which is known to improve accuracy, for example SchNet and MEGNET. The graph incorporates information regarding the numbers of, types and properties of atoms; the types of bonds; and bond angles. They key to the accuracy in multi-fidelity methods, however, is the incorporation of low-fidelity output to learn the high-fidelity equivalent, in this case by learning their difference. Semi-supervised learning is employed to allow for different numbers of low and high-fidelity training points, by using an additional GCN-based low-fidelity map to predict high fidelity outputs. It is shown on 4 different data sets that a significant (at least one order of magnitude) increase in accuracy is obtained, using one to two orders of magnitude fewer low and high fidelity training points. One of the data sets is developed in this work, pertaining to 1000 simulations of quinone molecules (up to 24 atoms) at 5 different levels of fidelity, furnishing the energy, dipole moment and HOMO/LUMO.

Keywords: .materials screening, computational materials, machine learning, multi-fidelity, graph convolutional network, semi-supervised learning

Procedia PDF Downloads 40

Authors: Manish Saha, Manish Kumar Niranjan, Saket Asthana

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The K₀.₅Na₀.₅NbO₃ (KNN) system has emerged as one of the most promising lead-free piezoelectric over the years. In this work, we perform a comprehensive investigation of electronic structure, lattice dynamics and dielectric/ferroelectric properties of the room temperature phase of KNN by combining ab-initio DFT-based theoretical analysis and experimental characterization. We assign the symmetry labels to KNN vibrational modes and obtain ab-initio polarized Raman spectra, Infrared (IR) reflectivity, Born-effective charge tensors, oscillator strengths etc. The computed Raman spectrum is found to agree well with the experimental spectrum. In particular, the results suggest that the mode in the range ~840-870 cm-¹ reported in the experimental studies is longitudinal optical (LO) with A_1 symmetry. The Raman mode intensities are calculated for different light polarization set-ups, which suggests the observation of different symmetry modes in different polarization set-ups. The electronic structure of KNN is investigated, and an optical absorption spectrum is obtained. Further, the performances of DFT semi-local, metal-GGA and hybrid exchange-correlations (XC) functionals, in the estimation of KNN band gaps are investigated. The KNN bandgap computed using GGA-1/2 and HSE06 hybrid functional schemes are found to be in excellant agreement with the experimental value. The COHP, electron localization function and Bader charge analysis is also performed to deduce the nature of chemical bonding in the KNN. The solid-state reaction and hydrothermal methods are used to prepare the KNN ceramics, and the effects of grain size on the physical characteristics these ceramics are examined. A comprehensive study on the impact of different synthesis techniques on the structural, electrical, and photocatalytic properties of ferroelectric ceramics KNN. The KNN-S prepared by solid-state method have significantly larger grain size as compared to that for KNN-H prepared by hydrothermal method. Furthermore, the KNN-S is found to exhibit higher dielectric, piezoelectric and ferroelectric properties as compared to KNN-H. On the other hand, the increased photocatalytic activity is observed in KNN-H as compared to KNN-S. As compared to the hydrothermal synthesis, the solid-state synthesis causes an increase in the relative dielectric permittivity (ε^') from 2394 to 3286, remnant polarization (P_r) from 15.38 to 20.41 μC/cm^², planer electromechanical coupling factor (k_p) from 0.19 to 0.28 and piezoelectric coefficient (d_33) from 88 to 125 pC/N. The KNN-S ceramics are also found to have a lower leakage current density, and higher grain resistance than KNN-H ceramic. The enhanced photocatalytic activity of KNN-H is attributed to relatively smaller particle sizes. The KNN-S and KNN-H samples are found to have degradation efficiencies of RhB solution of 20% and 65%, respectively. The experimental study highlights the importance of synthesis methods and how these can be exploited to tailor the dielectric, piezoelectric and photocatalytic properties of KNN. Overall, our study provides several bench-mark important results on KNN that have not been reported so far.

Keywords: lead-free piezoelectric, Raman intensity spectrum, electronic structure, first-principles calculations, solid state synthesis, photocatalysis, hydrothermal synthesis

Procedia PDF Downloads 49

Authors: Keita Nishio, Takashi Kaburagi, Yosuke Kurihara

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Recent advances in medical technology have served to enhance average life expectancy. However, the total time for which the patients are prescribed complete bedrest has also increased. With patients being required to maintain a constant lying posture- also called bedsore- development of a system to detect patient roll-over becomes imperative. For this purpose, extant studies have proposed the use of cameras, and favorable results have been reported. Continuous on-camera monitoring, however, tends to violate patient privacy. We have proposed unconstrained bio-signal measurement system that could detect body-motion during sleep and does not violate patient’s privacy. Therefore, in this study, we propose a roll-over detection method by the date obtained from the bi-signal measurement system. Signals recorded by the sensor were assumed to comprise respiration, pulse, body motion, and noise components. Compared the body-motion and respiration, pulse component, the body-motion, during roll-over, generate large vibration. Thus, analysis of the body-motion component facilitates detection of the roll-over tendency. The large vibration associated with the roll-over motion has a great effect on the Root Mean Square (RMS) value of time series of the body motion component calculated during short 10 s segments. After calculation, the RMS value during each segment was compared to a threshold value set in advance. If RMS value in any segment exceeded the threshold, corresponding data were considered to indicate occurrence of a roll-over. In order to validate the proposed method, we conducted experiment. A bi-directional microphone was adopted as a high-sensitivity pressure sensor and was placed between the mattress and bedframe. Recorded signals passed through an analog Band-pass Filter (BPF) operating over the 0.16-16 Hz bandwidth. BPF allowed the respiration, pulse, and body-motion to pass whilst removing the noise component. Output from BPF was A/D converted with the sampling frequency 100Hz, and the measurement time was 480 seconds. The number of subjects and data corresponded to 5 and 10, respectively. Subjects laid on a mattress in the supine position. During data measurement, subjects—upon the investigator's instruction—were asked to roll over into four different positions—supine to left lateral, left lateral to prone, prone to right lateral, and right lateral to supine. Recorded data was divided into 48 segments with 10 s intervals, and the corresponding RMS value for each segment was calculated. The system was evaluated by the accuracy between the investigator’s instruction and the detected segment. As the result, an accuracy of 100% was achieved. While reviewing the time series of recorded data, segments indicating roll-over tendencies were observed to demonstrate a large amplitude. However, clear differences between decubitus and the roll-over motion could not be confirmed. Extant researches possessed a disadvantage in terms of patient privacy. The proposed study, however, demonstrates more precise detection of patient roll-over tendencies without violating their privacy. As a future prospect, decubitus estimation before and after roll-over could be attempted. Since in this paper, we could not confirm the clear differences between decubitus and the roll-over motion, future studies could be based on utilization of the respiration and pulse components.

Keywords: bedsore, high-sensitivity pressure sensor, roll-over, unconstrained bio-signal measurement

Procedia PDF Downloads 121

Authors: Lucas L. L. Fortes, Sandro T. M. Gonçalves

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In this work, it is analyzed the wideband performance with the mesh discretization impoverishment of the Conformal Finite Difference Time-Domain (C-FDTD) approaches developed by Raj Mittra, Supriyo Dey and Wenhua Yu for the Finite Difference Time-Domain (FDTD) method. These approaches are a simple and efficient way to optimize the scattering simulation of curved surfaces for Dielectric and Perfect Electric Conducting (PEC) structures in the FDTD method, since curved surfaces require dense meshes to reduce the error introduced due to the surface staircasing. Defined, on this work, as D-FDTD-Diel and D-FDTD-PEC, these approaches are well-known in the literature, but the improvement upon their application is not quantified broadly regarding wide frequency bands and poorly discretized meshes. Both approaches bring improvement of the accuracy of the simulation without requiring dense meshes, also making it possible to explore poorly discretized meshes which bring a reduction in simulation time and the computational expense while retaining a desired accuracy. However, their applications present limitations regarding the mesh impoverishment and the frequency range desired. Therefore, the goal of this work is to explore the approaches regarding both the wideband and mesh impoverishment performance to bring a wider insight over these aspects in FDTD applications. The D-FDTD-Diel approach consists in modifying the electric field update in the cells intersected by the dielectric surface, taking into account the amount of dielectric material within the mesh cells edges. By taking into account the intersections, the D-FDTD-Diel provides accuracy improvement at the cost of computational preprocessing, which is a fair trade-off, since the update modification is quite simple. Likewise, the D-FDTD-PEC approach consists in modifying the magnetic field update, taking into account the PEC curved surface intersections within the mesh cells and, considering a PEC structure in vacuum, the air portion that fills the intersected cells when updating the magnetic fields values. Also likewise to D-FDTD-Diel, the D-FDTD-PEC provides a better accuracy at the cost of computational preprocessing, although with a drawback of having to meet stability criterion requirements. The algorithms are formulated and applied to a PEC and a dielectric spherical scattering surface with meshes presenting different levels of discretization, with Polytetrafluoroethylene (PTFE) as the dielectric, being a very common material in coaxial cables and connectors for radiofrequency (RF) and wideband application. The accuracy of the algorithms is quantified, showing the approaches wideband performance drop along with the mesh impoverishment. The benefits in computational efficiency, simulation time and accuracy are also shown and discussed, according to the frequency range desired, showing that poorly discretized mesh FDTD simulations can be exploited more efficiently, retaining the desired accuracy. The results obtained provided a broader insight over the limitations in the application of the C-FDTD approaches in poorly discretized and wide frequency band simulations for Dielectric and PEC curved surfaces, which are not clearly defined or detailed in the literature and are, therefore, a novelty. These approaches are also expected to be applied in the modeling of curved RF components for wideband and high-speed communication devices in future works.

Keywords: accuracy, computational efficiency, finite difference time-domain, mesh impoverishment

Procedia PDF Downloads 134

Authors: Katerina Krizova, Inigo Molina

Abstract:

The ongoing climate change affects various natural processes resulting in significant changes in human life. Since there is still a growing human population on the planet with more or less limited resources, agricultural production became an issue and a satisfactory amount of food has to be reassured. To achieve this, agriculture is being studied in a very wide context. The main aim here is to increase primary production on a spatial unit while consuming as low amounts of resources as possible. In Europe, nowadays, the staple issue comes from significantly changing the spatial and temporal distribution of precipitation. Recent growing seasons have been considerably affected by long drought periods that have led to quantitative as well as qualitative yield losses. To cope with such kind of conditions, new techniques and technologies are being implemented in current practices. However, behind assessing the right management, there is always a set of the necessary information about plot properties that need to be acquired. Remotely sensed data had gained attention in recent decades since they provide spatial information about the studied surface based on its spectral behavior. A number of space platforms have been launched carrying various types of sensors. Spectral indices based on calculations with reflectance in visible and NIR bands are nowadays quite commonly used to describe the crop status. However, there is still the staple limit by this kind of data - cloudiness. Relatively frequent revisit of modern satellites cannot be fully utilized since the information is hidden under the clouds. Therefore, microwave remote sensing, which can penetrate the atmosphere, is on its rise today. The scientific literature describes the potential of radar data to estimate staple soil (roughness, moisture) and vegetation (LAI, biomass, height) properties. Although all of these are highly demanded in terms of agricultural monitoring, the crop moisture content is the utmost important parameter in terms of agricultural drought monitoring. The idea behind this study was to exploit the unique combination of SAR (Sentinel-1) and optical (Sentinel-2) data from one provider (ESA) to describe potential crop water stress during dry cropping season of 2019 at six winter wheat plots in the central Czech Republic. For the period of January to August, Sentinel-1 and Sentinel-2 images were obtained and processed. Sentinel-1 imagery carries information about C-band backscatter in two polarisations (VV, VH). Sentinel-2 was used to derive vegetation properties (LAI, FCV, NDWI, and SAVI) as support for Sentinel-1 results. For each term and plot, summary statistics were performed, including precipitation data and soil moisture content obtained through data loggers. Results were presented as summary layouts of VV and VH polarisations and related plots describing other properties. All plots performed along with the principle of the basic SAR backscatter equation. Considering the needs of practical applications, the vegetation moisture content may be assessed using SAR data to predict the drought impact on the final product quality and yields independently of cloud cover over the studied scene.

Keywords: precision agriculture, remote sensing, Sentinel-1, SAR, water content

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Authors: Vladimir A. Basiuk, Laura J. Flores-Sanchez, Victor Meza-Laguna, Jose O. Flores-Flores, Lauro Bucio-Galindo, Elena V. Basiuk

Abstract:

Noncovalent nanohybrid materials combining carbon nanotubes (CNTs) with phthalocyanines (Pcs) is a subject of increasing research effort, with a particular emphasis on the design of new heterogeneous catalysts, efficient organic photovoltaic cells, lithium batteries, gas sensors, field effect transistors, among other possible applications. The possibility of using unsubstituted Pcs for CNT functionalization is very attractive due to their very moderate cost and easy commercial availability. However, unfortunately, the deposition of unsubstituted Pcs onto nanotube sidewalls through the traditional liquid-phase protocols turns to be very problematic due to extremely poor solubility of Pcs. On the other hand, unsubstituted free-base H₂Pc phthalocyanine ligand, as well as many of its transition metal complexes, exhibit very high thermal stability and considerable volatility under reduced pressure, which opens the possibility for their physical vapor deposition onto solid surfaces, including nanotube sidewalls. In the present work, we show the possibility of simple, fast and efficient noncovalent functionalization of single-walled carbon nanotubes (SWNTs) with a series of 3d metal(II) phthalocyanines Me(II)Pc, where Me= Co, Ni, Cu, and Zn. The functionalization can be performed in a temperature range of 400-500 °C under moderate vacuum and requires about 2-3 h only. The functionalized materials obtained were characterized by means of Fourier-transform infrared (FTIR), Raman, UV-visible and energy-dispersive X-ray spectroscopy (EDS), scanning and transmission electron microscopy (SEM and TEM, respectively) and thermogravimetric analysis (TGA). TGA suggested that Me(II)Pc weight content is 30%, 17% and 35% for NiPc, CuPc, and ZnPc, respectively (CoPc exhibited anomalous thermal decomposition behavior). The above values are consistent with those estimated from EDS spectra, namely, of 24-39%, 27-36% and 27-44% for CoPc, CuPc, and ZnPc, respectively. A strong increase in intensity of D band in the Raman spectra of SWNT‒Me(II)Pc hybrids, as compared to that of pristine nanotubes, implies very strong interactions between Pc molecules and SWNT sidewalls. Very high absolute values of binding energies of 32.46-37.12 kcal/mol and the highest occupied and lowest unoccupied molecular orbital (HOMO and LUMO, respectively) distribution patterns, calculated with density functional theory by using Perdew-Burke-Ernzerhof general gradient approximation correlation functional in combination with the Grimme’s empirical dispersion correction (PBE-D) and the double numerical basis set (DNP), also suggested that the interactions between Me(II) phthalocyanines and nanotube sidewalls are very strong. The authors thank the National Autonomous University of Mexico (grant DGAPA-IN200516) and the National Council of Science and Technology of Mexico (CONACYT, grant 250655) for financial support. The authors are also grateful to Dr. Natalia Alzate-Carvajal (CCADET of UNAM), Eréndira Martínez (IF of UNAM) and Iván Puente-Lee (Faculty of Chemistry of UNAM) for technical assistance with FTIR, TGA measurements, and TEM imaging, respectively.

Keywords: carbon nanotubes, functionalization, gas-phase, metal(II) phthalocyanines

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Authors: Adenike Adesanya, Nonthaphat Wong, Xiang-Yun Lan, Shea Ping Yip, Chien-Ling Huang

Abstract:

Background: The most challenging mutation of the oncokinase BCR-ABL protein T315I, which is commonly known as the “gatekeeper” mutation and is notorious for its strong resistance to almost all tyrosine kinase inhibitors (TKIs), especially imatinib. Therefore, this study aims to identify T315I-dependent downstream microRNA (miRNA) pathways associated with drug resistance in chronic myeloid leukemia (CML) for prognostic and therapeutic purposes. Methods: T315I-carrying K562 cell clones (K562-T315I) were generated by the CRISPR-Cas9 system. Imatinib-treated K562-T315I cells were subjected to small RNA library preparation and next-generation sequencing. Putative lncRNA-miRNA-mRNA networks were analyzed with (i) DESeq2 to extract differentially expressed miRNAs, using Padj value of 0.05 as cut-off, (ii) STarMir to obtain potential miRNA response element (MRE) binding sites of selected miRNAs on lncRNA H19, (iii) miRDB, miRTarbase, and TargetScan to predict mRNA targets of selected miRNAs, (iv) IntaRNA to obtain putative interactions between H19 and the predicted mRNAs, (v) Cytoscape to visualize putative networks, and (vi) several pathway analysis platforms – Enrichr, PANTHER and ShinyGO for pathway enrichment analysis. Moreover, mitochondria isolation and transcript quantification were adopted to determine the new mechanism involved in T315I-mediated resistance of CML treatment. Results: Verification of the CRISPR-mediated mutagenesis with digital droplet PCR detected the mutation abundance of ≥80%. Further validation showed the viability of ≥90% by cell viability assay, and intense phosphorylated CRKL protein band being detected with no observable change for BCR-ABL and c-ABL protein expressions by Western blot. As reported by several investigations into hematological malignancies, we determined a 7-fold increase of H19 expression in K562-T315I cells. After imatinib treatment, a 9-fold increment was observed. DESeq2 revealed 171 miRNAs were differentially expressed K562-T315I, 112 out of these miRNAs were identified to have MRE binding regions on H19, and 26 out of the 112 miRNAs were significantly downregulated. Adopting the seed-sequence analysis of these identified miRNAs, we obtained 167 mRNAs. 6 hub miRNAs (hsa-let-7b-5p, hsa-let-7e-5p, hsa-miR-125a-5p, hsa-miR-129-5p, and hsa-miR-372-3p) and 25 predicted genes were identified after constructing hub miRNA-target gene network. These targets demonstrated putative interactions with H19 lncRNA and were mostly enriched in pathways related to cell proliferation, senescence, gene silencing, and pluripotency of stem cells. Further experimental findings have also shown the up-regulation of mitochondrial transcript and lncRNA MALAT1 contributing to the lncRNA-miRNA-mRNA networks induced by BCR-ABL T315I mutation. Conclusions: Our results have indicated that lncRNA-miRNA regulators play a crucial role not only in leukemogenesis but also in drug resistance, considering the significant dysregulation and interactions in the K562-T315I cell model generated by CRISPR-Cas9. In silico analysis has further shown that lncRNAs H19 and MALAT1 bear several complementary miRNA sites. This implies that they could serve as a sponge, hence sequestering the activity of the target miRNAs.

Keywords: chronic myeloid leukemia, imatinib resistance, lncRNA-miRNA-mRNA, T315I mutation

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Authors: Dagmara Malina, Katarzyna Bialik-Wąs, Klaudia Pluta

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The growing significance of transdermal systems, in which skin is a route for systemic drug delivery, has generated a considerable amount of data which has resulted in a deeper understanding of the mechanisms of transport across the skin in the context of the controlled and prolonged release of active substances. One of such solutions may be the use of carrier systems based on intelligent polymers with different physicochemical properties. In these systems, active substances, e.g. drugs, can be conjugated (attached), immobilized, or encapsulated in a polymer matrix that is sensitive to specific environmental conditions (e.g. pH or temperature changes). Intelligent polymers can be divided according to their sensitivity to specific environmental stimuli such as temperature, pH, light, electric, magnetic, sound, or electromagnetic fields. Materials & methods—The first stage of the presented research concerned the synthesis of pH-sensitive polymeric carriers by a radical polymerization reaction. Then, the selected active substance (hydrocortisone) was introduced into polymeric carriers. In a further stage, bio-hybrid sodium alginate/poly(vinyl alcohol) – SA/PVA-based hydrogel matrices modified with various carrier-drug systems were prepared with the chemical cross-linking method. The conducted research included the assessment of physicochemical properties of obtained materials i.e. degree of hydrogel swelling and degradation studies as a function of pH in distilled water and phosphate-buffered saline (PBS) at 37°C in time. The gel fraction represents the insoluble gel fraction as a result of inter-molecule cross-linking formation was also measured. Additionally, the chemical structure of obtained hydrogels was confirmed using FT-IR spectroscopic technique. The dynamic light scattering (DLS) technique was used for the analysis of the average particle size of polymer-carriers and carrier-drug systems. The nanocarriers morphology was observed using SEM microscopy. Results & Discussion—The analysis of the encapsulated polymeric carriers showed that it was possible to obtain the time-stable empty pH-sensitive carrier with an average size 479 nm and the encapsulated system containing hydrocortisone with an average 543 nm, which was introduced into hydrogel structure. Bio-hybrid hydrogel matrices are stable materials, and the presence of an additional component: pH-sensitive carrier – hydrocortisone system, does not reduce the degree of cross-linking of the matrix nor its swelling ability. Moreover, the results of swelling tests indicate that systems containing higher concentrations of the drug have a slightly higher sorption capacity in each of the media used. All analyzed materials show stable and statically changing swelling values in simulated body fluids - there is no sudden fluid uptake and no rapid release from the material. The analysis of FT-IR spectra confirms the chemical structure of the obtained bio-hybrid hydrogel matrices. In the case of modifications with a pH-sensitive carrier, a much more intense band can be observed in the 3200-3500 cm⁻¹ range, which most likely originates from the strong hydrogen interactions that occur between individual components.

Keywords: hydrogels, polymer nanocarriers, sodium alginate/poly(vinyl alcohol) matrices, wound dressings.

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Authors: Abderrazak Bannari

Abstract:

Acid Mine Drainage (AMD) from mine wastes and contaminations of soils and water with metals are considered as a major environmental problem in mining areas. It is produced by interactions of water, air, and sulphidic mine wastes. This environment problem results from a series of chemical and biochemical oxidation reactions of sulfide minerals e.g. pyrite and pyrrhotite. These reactions lead to acidity as well as the dissolution of toxic and heavy metals (Fe, Mn, Cu, etc.) from tailings waste rock piles, and open pits. Soil and aquatic ecosystems could be contaminated and, consequently, human health and wildlife will be affected. Furthermore, secondary minerals, typically formed during weathering of mine waste storage areas when the concentration of soluble constituents exceeds the corresponding solubility product, are also important. The most common secondary mineral compositions are hydrous iron oxide (goethite, etc.) and hydrated iron sulfate (jarosite, etc.). The objectives of this study focus on the detection and mapping of MIOP in the soil using Hyperion EO-1 (Earth Observing - 1) hyperspectral data and constrained linear spectral mixture analysis (CLSMA) algorithm. The abandoned Kettara mine, located approximately 35 km northwest of Marrakech city (Morocco) was chosen as study area. During 44 years (from 1938 to 1981) this mine was exploited for iron oxide and iron sulphide minerals. Previous studies have shown that Kettara surrounding soils are contaminated by heavy metals (Fe, Cu, etc.) as well as by secondary minerals. To achieve our objectives, several soil samples representing different MIOP classes have been resampled and located using accurate GPS ( ≤ ± 30 cm). Then, endmembers spectra were acquired over each sample using an Analytical Spectral Device (ASD) covering the spectral domain from 350 to 2500 nm. Considering each soil sample separately, the average of forty spectra was resampled and convolved using Gaussian response profiles to match the bandwidths and the band centers of the Hyperion sensor. Moreover, the MIOP content in each sample was estimated by geochemical analyses in the laboratory, and a ground truth map was generated using simple Kriging in GIS environment for validation purposes. The acquired and used Hyperion data were corrected for a spatial shift between the VNIR and SWIR detectors, striping, dead column, noise, and gain and offset errors. Then, atmospherically corrected using the MODTRAN 4.2 radiative transfer code, and transformed to surface reflectance, corrected for sensor smile (1-3 nm shift in VNIR and SWIR), and post-processed to remove residual errors. Finally, geometric distortions and relief displacement effects were corrected using a digital elevation model. The MIOP fraction map was extracted using CLSMA considering the entire spectral range (427-2355 nm), and validated by reference to the ground truth map generated by Kriging. The obtained results show the promising potential of the proposed methodology for the detection and mapping of mine iron oxide pollution in the soil.

Keywords: hyperion eo-1, hyperspectral, mine iron oxide pollution, environmental impact, unmixing

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Authors: Eman Ghoneim

Abstract:

The Arabian deserts include some of the driest areas on Earth. Yet, its landforms reserved a record of past wet climates. During humid phases, the desert was green and contained permanent rivers, inland deltas and lakes. Some of their water would have seeped and replenished the groundwater aquifers. When the wet periods came to an end, several thousand years ago, the entire region transformed into an extended band of desert and its original fluvial surface was totally covered by windblown sand. In this work, radar and thermal infrared images were used to reveal numerous hidden surface/subsurface features. Radar long wavelength has the unique ability to penetrate surface dry sands and uncover buried subsurface terrain. Thermal infrared also proven to be capable of spotting cooler moist areas particularly in hot dry surfaces. Integrating Radarsat images and GIS revealed several previously unknown paleoriver and lake basins in the region. One of these systems, known as the Kufrah, is the largest yet identified river basin in the Eastern Sahara. This river basin, which straddles the border between Egypt and Libya, flowed north parallel to the adjacent Nile River with an extensive drainage area of 235,500 km2 and massive valley width of 30 km in some parts. This river was most probably served as a spillway for an overflow from Megalake Chad to the Mediterranean Sea and, thus, may have acted as a natural water corridor used by human ancestors to migrate northward across the Sahara. The Gilf-Kebir is another large paleoriver system located just east of Kufrah and emanates from the Gilf Plateau in Egypt. Both river systems terminate with vast inland deltas at the southern margin of the Great Sand Sea. The trends of their distributary channels indicate that both rivers drained to a topographic depression that was periodically occupied by a massive lake. During dry climates, the lake dried up and roofed by sand deposits, which is today forming the Great Sand Sea. The enormity of the lake basin provides explanation as to why continuous extraction of groundwater in this area is possible. A similar lake basin, delimited by former shorelines, was detected by radar space data just across the border of Sudan. This lake, called the Northern Darfur Megalake, has a massive size of 30,750 km2. These former lakes and rivers could potentially hold vast reservoirs of groundwater, oil and natural gas at depth. Similar to radar data, thermal infrared images were proven to be useful in detecting potential locations of subsurface water accumulation in desert regions. Analysis of both Aster and daily MODIS thermal channels reveal several subsurface cool moist patches in the sandy desert of the Arabian Peninsula. Analysis indicated that such evaporative cooling anomalies were resulted from the subsurface transmission of the Monsoonal rainfall from the mountains to the adjacent plain. Drilling a number of wells in several locations proved the presence of productive water aquifers confirming the validity of the used data and the adopted approaches for water exploration in dry regions.

Keywords: radarsat, SRTM, MODIS, thermal infrared, near-surface water, ancient rivers, desert, Sahara, Arabian peninsula

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Authors: Prem K. Mony, Bharadwaj Amrutur, Prashanth Thankachan, Swarnarekha Bhat, Suman Rao, Maryann Washington, Annamma Thomas, N. Sheela, Hiteshwar Rao, Sumi Antony

Abstract:

The disease burden among mothers and newborns is caused mostly by a handful of avoidable conditions occurring around the time of childbirth and within the first month following delivery. Real-time monitoring of vital parameters of mothers and neonates offers a potential opportunity to impact access as well as the quality of care in vulnerable populations. We describe the design, development and testing of an innovative wearable device for remote biomonitoring (RBM) of body temperatures in mothers and neonates in a hospital in southern India. The architecture consists of: [1] a low-cost, wearable sensor tag; [2] a gateway device for ‘real-time’ communication link; [3] piggy-backing on a commercial GSM communication network; and [4] an algorithm-based data analytics system. Requirements for the device were: long battery-life upto 28 days (with sampling frequency 5/hr); robustness; IP 68 hermetic sealing; and human-centric design. We undertook pre-clinical laboratory testing followed by clinical trial phases I & IIa for evaluation of safety and efficacy in the following sequence: seven healthy adult volunteers; 18 healthy mothers; and three sets of babies – 3 healthy babies; 10 stable babies in the Neonatal Intensive Care Unit (NICU) and 1 baby with hypoxic ischaemic encephalopathy (HIE). The 3-coin thickness, pebble-design sensor weighing about 8 gms was secured onto the abdomen for the baby and over the upper arm for adults. In the laboratory setting, the response-time of the sensor device to attain thermal equilibrium with the surroundings was 4 minutes vis-a-vis 3 minutes observed with a precision-grade digital thermometer used as a reference standard. The accuracy was ±0.1°C of the reference standard within the temperature range of 25-40°C. The adult volunteers, aged 20 to 45 years, contributed a total of 345 hours of readings over a 7-day period and the postnatal mothers provided a total of 403 paired readings. The mean skin temperatures measured in the adults by the sensor were about 2°C lower than the axillary temperature readings (sensor =34.1 vs digital = 36.1); this difference was statistically significant (t-test=13.8; p<0.001). The healthy neonates provided a total of 39 paired readings; the mean difference in temperature was 0.13°C (sensor =36.9 vs digital = 36.7; p=0.2). The neonates in the NICU provided a total of 130 paired readings. Their mean skin temperature measured by the sensor was 0.6°C lower than that measured by the radiant warmer probe (sensor =35.9 vs warmer probe = 36.5; p < 0.001). The neonate with HIE provided a total of 25 paired readings with the mean sensor reading being not different from the radian warmer probe reading (sensor =33.5 vs warmer probe = 33.5; p=0.8). No major adverse events were noted in both the adults and neonates; four adult volunteers reported mild sweating under the device/arm band and one volunteer developed mild skin allergy. This proof-of-concept study shows that real-time monitoring of temperatures is technically feasible and that this innovation appears to be promising in terms of both safety and accuracy (with appropriate calibration) for improved maternal and neonatal health.

Keywords: public health, remote biomonitoring, temperature surveillance, wearable sensors, mothers and newborns

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Authors: Adriana Muñoz-Talavera, Ana Rosa Rincón-Sánchez, Abraham Escobedo-Moratilla, María Cristina Islas-Carbajal, Miguel Ángel Gómez-Lim

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The highest rates of diabetes incidence and prevalence worldwide will increase the number of diabetic patients requiring insulin or insulin analogues. Then, current production systems would not be sufficient to meet the future market demands. Therefore, developing efficient expression systems for insulin and insulin analogues are needed. In addition, insulin analogues with better pharmacokinetics and pharmacodynamics properties and without mitogenic potential will be required. SCI-57 (single chain insulin-57) is an insulin analogue having 10 times greater affinity to the insulin receptor, higher resistance to thermal degradation than insulin, native mitogenicity and biological effect. Plants as expression platforms have been used to produce recombinant proteins because of their advantages such as cost-effectiveness, posttranslational modifications, absence of human pathogens and high quality. Immunoglobulin production with a yield of 50% has been achieved by transient expression in Nicotiana benthamiana (Nb). The aim of this study is to produce SCI-57 by transient expression in Nb. Methodology: DNA sequence encoding SCI-57 was cloned in pICH31070. This construction was introduced into Agrobacterium tumefaciens by electroporation. The resulting strain was used to infiltrate leaves of Nb. In order to isolate SCI-57, leaves from transformed plants were incubated 3 hours with the extraction buffer therefore filtrated to remove solid material. The resultant protein solution was subjected to anion exchange chromatography on an FPLC system and ultrafiltration to purify SCI-57. Detection of SCI-57 was made by electrophoresis pattern (SDS-PAGE). Protein band was digested with trypsin and the peptides were analyzed by Liquid chromatography tandem-mass spectrometry (LC-MS/MS). A purified protein sample (20µM) was analyzed by ESI-Q-TOF-MS to obtain the ionization pattern and the exact molecular weight determination. Chromatography pattern and impurities detection were performed using RP-HPLC using recombinant insulin as standard. The identity of the SCI-57 was confirmed by anti-insulin ELISA. The total soluble protein concentration was quantified by Bradford assay. Results: The expression cassette was verified by restriction mapping (5393 bp fragment). The SDS-PAGE of crude leaf extract (CLE) of transformed plants, revealed a protein of about 6.4 kDa, non-present in CLE of untransformed plants. The LC-MS/MS results displayed one peptide with a high score that matches SCI-57 amino acid sequence in the sample, confirming the identity of SCI-57. From the purified SCI-57 sample (PSCI-57) the most intense charge state was 1069 m/z (+6) on the displayed ionization pattern corresponding to the molecular weight of SCI-57 (6412.6554 Da). The RP-HPLC of the PSCI-57 shows the presence of a peak with similar retention time (rt) and UV spectroscopic profile to the insulin standard (SCI-57 rt=12.96 and insulin rt=12.70 min). The collected SCI-57 peak had ELISA signal. The total protein amount in CLE from transformed plants was higher compared to untransformed plants. Conclusions: Our results suggest the feasibility to produce insulin analogue SCI-57 by transient expression in Nicotiana benthamiana. Further work is being undertaken to evaluate the biological activity by glucose uptake by insulin-sensitive and insulin-resistant murine and human cultured adipocytes.

Keywords: insulin analogue, mass spectrometry, Nicotiana benthamiana, transient expression

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