Search results for: atomic absorption spectrophotometry

Authors: Ahmed Tamer AlMotasem, Jens Bergström, Anders Gåård, Pavel Krakhmalev, Thijs Jan Holleboom

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In sheet metal forming processes, accumulation and transfer of sheet material to tool surfaces, often referred to as galling, is the major cause of tool failure. Initiation of galling is assumed to occur due to local adhesive wear between two surfaces. Therefore, reducing adhesion between the tool and the work sheet has a great potential to improve the tool materials galling resistance. Experimental observations and theoretical studies show that the presence of primary micro-sized carbides and/or nitrides in alloyed steels may significantly improve galling resistance. Generally, decreased adhesion between the ceramic precipitates and the sheet material counter-surface are attributed as main reason to the latter observations. On the other hand, adhesion processes occur at an atomic scale and, hence, fundamental understanding of galling can be obtained via atomic scale simulations. In the present study, molecular dynamics simulations are used, with utilizing second nearest neighbor embedded atom method potential to investigate the influence of nano-sized cementite precipitates embedded in tool atoms. The main aim of the simulations is to gain new fundamental knowledge on galling initiation mechanisms. Two tool/work piece configurations, iron/iron and iron-cementite/iron, are studied under dry sliding conditions. We find that the average frictional force decreases whereas the normal force increases for the iron-cementite/iron system, in comparison to the iron/iron configuration. Moreover, the average friction coefficient between the tool/work-piece decreases by about 10 % for the iron-cementite/iron case. The increase of the normal force in the case of iron-cementite/iron system may be attributed to the high stiffness of cementite compared to bcc iron. In order to qualitatively explain the effect of cementite on adhesion, the adhesion force between self-mated iron/iron and cementite/iron surfaces has been determined and we found that iron/cementite surface exhibits lower adhesive force than that of iron-iron surface. The variation of adhesion force with temperature was investigated up to 600 K and we found that the adhesive force, generally, decreases with increasing temperature. Structural analyses show that plastic deformation is the main deformation mechanism of the work-piece, accompanied with dislocations generation.

Keywords: adhesion, cementite, galling, molecular dynamics

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Authors: Abdul Basit, Shahid Latif, Shah Mehmood

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Lawn fabric was usually prepared from originally of linen but at present chiefly cotton. Lawn fabric is worn in summer. Cotton Lawn is a lightweight pure cloth which is heavier than voile. It is so fine that it is somewhat transparent. It is soft and superb to wear thus it is perfect for summer clothes or for regular wear in hotter climates. Tencel (Lyocell) fiber is considered as the fiber of the future as Tencel fibers are absorbent, soft, and extremely strong when wet or dry, and resistant to wrinkles. Fibers are more absorbent than cotton, softer than silk and cooler than linen. High water absorption and water vapor absorption give more heat capacity and heat balancing effect for thermo-regulation. This thermo-regulation is analogous with the action of phase-change-materials. The thermal wear properties result in cool and dry touch that gives cooling effect in sportswear, and the warmth properties (when used as an insulation layer). These cooling and warming effects are adaptive to the environment giving comfort in a broad range of climatic conditions. In this work, single yarns of Ne 80s were made. Yarns were made from conventional ring spinning. Different yarns of 100% cotton, 100% micro-Tencel and Cotton:micro-Tencel blends (67:33, 50:50:33:67) were made. The mechanical and comfort properties of the woven fabrics were compared. The mechanical properties include the tensile and tear strength, bending length, pilling and abrasion resistance whereas comfort properties include the air permeability, moisture management and thermal resistance. It is found that as the content of the micro-Tencel is increased, the mechanical and comfort properties of the woven fabric are also increased.

Keywords: combed cotton, comfort properties , mechanical properties, micro-Tencel

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Authors: Yisau Adelaja Odusote, Olakanmi Felix Akinto

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The associative tendency between like atoms in molten Cd-Ga and Cd-In alloy systems has been studied by using the Quasi-Chemical Approximation Model (QCAM). The concentration dependence of the microscopic functions (the concentration-concentration fluctuations in the long-wavelength limits, Scc(0), the chemical short-range order (CSRO) parameter α1 as well as the chemical diffusion) and the mixing properties as the free energy of mixing, GM, enthalpy of mixing and entropy of mixing of the two molten alloys have been determined. Thermodynamic properties of both systems deviate positively from Raoult's law, while the systems are characterized by positive interaction energy. The role of atomic size ratio on the alloying properties was discussed.

Keywords: homo-pairs, interchange energy, enthalpy, entropy, Cd-Ga, Cd-In

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Authors: Charles Chijioke Dike, Hugh Clifford Chima Maduka, Chinwe A. Isibor

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Fish is among the products consumed at a very high rate. In most countries of the world, fish are used as part of the daily meal. The high cost of commercial fish feeds in Africa has made it necessary the development of an alternative source of fish feed processing from organic waste. The objective of this research is to investigate the efficacy of fish feeds processed from various animal wastes in order to know whether those feeds shall be alternatives to commercial feeds. This work shall be carried out at the Research Laboratory Unit of the Department of Human Biochemistry, Faculty of Basic Medical Sciences, College of Health Sciences, Nnamdi Azikiwe University (NAU), Nnewi Campus, Anambra State. The fingerlings to be used shall be gotten from the Agricultural Department of NAU, Awka, Anambra State, and allowed to acclimatize for 14 d. Animal and food wastes shall be gotten from Nnewi. The fish shall be grouped into 1-13 (Chicken manure only, cow dung only, pig manure only, chicken manure + yeast, cow dung + yeast, pig manure + yeast, chicken manure + other wastes + yeast, cow dung + other wastes + yeast, and pig manure + other wastes + yeast. Feed assessment shall be carried out by determining bulk density, feed water absorption, feed hardness, feed oil absorption, and feed water stability. The nutritional analysis shall be carried out on the feeds processed. The risk assessment shall be done on the fish by determining methylmercury (MeHg), polycyclic aromatic hydrocarbons (PAHs), and dichloro-diphenyl-trichloroethane (DDT) in the fish. The results from this study shall be analyzed statistically using SPSS statistical software, version 25. The hypothesis is that fish feeds processed from animal wastes are efficient in raising catfish. The outcome of this study shall provide the basis for the formulation of fish feeds from organic wastes.

Keywords: assessment, feeds, health risk, wastes

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Authors: Beth Jacobs

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The landmark movement of Western clinical psychology in the 20th century was the development of psychotherapy. The landmark movement of clinical psychology in the 21st century will be the absorption of meditation practices from Buddhist psychology. While millions of people explore meditation and related philosophy, very few people are exposed to the materials of original Buddhism on this topic, especially to the Theravadan Abhidharma. The Abhidharma is an intricate system of lists and matrixes that were used to understand and remember Buddha’s teaching. The Abhidharma delineates the first psychological system of Buddhism, how the mind works in the universe of reality and why meditation training strengthens and purifies the experience of life. Its lists outline the psychology of mental constructions, perception, emotion and cosmological causation. While the Abhidharma is technical, elaborate and complex, its essential purpose relates to the central purpose of clinical psychology: to relieve human suffering. Like Western depth psychology, the methodology rests on understanding underlying processes of consciousness and perception. What clinical psychologists might describe as therapeutic improvement, the Abhidharma delineates as a specific pathway of purified actions of consciousness. This paper discusses the concept of 'path' as presented in aspects of the Theravadan Abhidharma and relates this to current clinical psychological views of therapy outcomes and gains. The core path in Buddhism is the Eight-Fold Path, which is the fourth noble truth and the launching of activity toward liberation. The path is not composed of eight ordinal steps; it’s eight-fold and is described as opening the way, not funneling choices. The specific path in the Abhidharma is described in many steps of development of consciousness activities. The path is not something a human moves on, but something that moments of consciousness develop within. 'Cittas' are extensively described in the Abhidharma as the atomic-level unit of a raw action of consciousness touching upon an object in a field, and there are 121 types of cittas categorized. The cittas are embedded in the mental factors, which could be described as the psychological packaging elements of our experiences of consciousness. Based on these constellations of infinitesimal, linked occurrences of consciousness, citta are categorized by dimensions of purification. A path is a chain of citta developing through causes and conditions. There are no selves, no pronouns in the Abhidharma. Instead of me walking a path, this is about a person working with conditions to cultivate a stream of consciousness that is pure, immediate, direct and generous. The same effort, in very different terms, informs the work of most psychotherapies. Depth psychology seeks to release the bound, unconscious elements of mental process into the clarity of realization. Cognitive and behavioral psychologies work on breaking down automatic thought valuations and actions, changing schemas and interpersonal dynamics. Understanding how the original Buddhist concept of positive human development relates to the clinical psychological concept of therapy weaves together two brilliant systems of thought on the development of human well being.

Keywords: Abhidharma, Buddhist path, clinical psychology, psychotherapeutic outcome

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Authors: Mireille Vonlanthen, Pasquale Porcu, Ernesto Rivera

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Dendritic macromolecules are presenting unique physical and chemical properties. One of them is the faculty of transferring energy from a donor moiety introduced at the periphery to an acceptor moiety at the core, mimicking the antenna effect of the process of photosynthesis. The mechanism of energy transfer is based on the Förster resonance energy exchange and requires some overlap between the emission spectrum of the donor and the absorption spectrum of the acceptor. Since it requires a coupling of transition dipole but no overlap of the physical wavefunctions, the energy transfer by Förster mechanism can occur over quite long distances from 1 to a maximum of 10 nm. However, the efficiency of the transfer depends strongly on distance. The Förster radius is the distance at which 50% of the donor’s emission is deactivated by FRET. In this work, we synthesized and characterized a novel series of dendrimers bearing pyrene moieties at the periphery and a Ru (II) complex at the core. The optical and photophysical properties of these compounds were studied by absorption and fluorescence spectroscopy. Pyrene is a well-studied chromophore that has the particularity to present monomer as well as excimer fluorescence emission. The coordination compounds of Ru (II) are red emitters with low quantum yield and long excited lifetime. We observed an efficient singulet to singulet energy transfer in such constructs. Moreover, it is known that the energy of the MLCT emitting state of Ru (II) can be tuned to become almost isoenegetic with respect to the triplet state of pyrene, leading to an extended phosphorescence lifetime. Using dendrimers bearing pyrene moieties as ligands for Ru (II), we could combine the antenna effect of dendrimers as well as its protection effect to the quenching by dioxygen with lifetime increase due to triplet-triplet equilibrium.

Keywords: dendritic molecules, energy transfer, pyrene, ru-trisbipyridine complex

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Authors: Phanindra Prasad Thummala, Umran Tezcan Un, Ahmet Ozan Celik

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Removal of CO₂ by MEA (monoethanolamine) in structured packing columns depends highly on the gas-liquid interfacial area and film thickness (liquid load). CFD (computational fluid dynamics) is used to find the interfacial area, film thickness and their impact on mass transfer in gas-liquid flow effectively in any column geometry. In general modeling approaches used in CFD derive mass transfer parameters from standard correlations based on penetration or surface renewal theories. In order to avoid the effect of assumptions involved in deriving the correlations and model the mass transfer based solely on fluid properties, state of art approaches like one fluid formulation is useful. In this work, the one fluid formulation was implemented and evaluated for modeling the physical mass transfer of CO₂ by N₂O analogy in OpenFOAM CFD software. N₂O analogy avoids the effect of chemical reactions on absorption and allows studying the amount of CO₂ physical mass transfer possible in a given geometry. The computational domain in the current study was a flat plate with gas and liquid flowing in the countercurrent direction. The effect of operating parameters such as flow rate, the concentration of MEA and angle of inclination on the physical mass transfer is studied in detail. Liquid side mass transfer coefficients obtained by simulations are compared to the correlations available in the literature and it was found that the one fluid formulation was effectively capturing the effects of interface surface instabilities on mass transfer coefficient with higher accuracy. The high mesh refinement near the interface region was found as a limiting reason for utilizing this approach on large-scale simulations. Overall, the one fluid formulation is found more promising for CFD studies involving the CO₂ mass transfer.

Keywords: one fluid formulation, CO₂ absorption, liquid mass transfer coefficient, OpenFOAM, N₂O analogy

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Authors: Utkarsh A. Mishra, Ankit Bansal

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At high temperature, radiative heat transfer is the dominant mode of heat transfer. It is governed by various phenomena such as photon emission, absorption, and scattering. The solution of the governing integrodifferential equation of radiative transfer is a complex process, more when the effect of participating medium and wavelength properties are taken into consideration. Although a generic formulation of such radiative transport problem can be modeled for a wide variety of problems with non-gray, non-diffusive surfaces, there is always a trade-off between simplicity and accuracy of the problem. Recently, solutions of complicated mathematical problems with statistical methods based on randomization of naturally occurring phenomena have gained significant importance. Photon bundles with discrete energy can be replicated with random numbers describing the emission, absorption, and scattering processes. Photon Monte Carlo (PMC) is a simple, yet powerful technique, to solve radiative transfer problems in complicated geometries with arbitrary participating medium. The method, on the one hand, increases the accuracy of estimation, and on the other hand, increases the computational cost. The participating media -generally a gas, such as CO₂, CO, and H₂O- present complex emission and absorption spectra. To model the emission/absorption accurately with random numbers requires a weighted sampling as different sections of the spectrum carries different importance. Importance sampling (IS) was implemented to sample random photon of arbitrary wavelength, and the sampled data provided unbiased training of MC estimators for better results. A better replacement to uniform random numbers is using deterministic, quasi-random sequences. Halton, Sobol, and Faure Low-Discrepancy Sequences are used in this study. They possess better space-filling performance than the uniform random number generator and gives rise to a low variance, stable Quasi-Monte Carlo (QMC) estimators with faster convergence. An optimal supervised learning scheme was further considered to reduce the computation costs of the PMC simulation. A one-dimensional plane-parallel slab problem with participating media was formulated. The history of some randomly sampled photon bundles is recorded to train an Artificial Neural Network (ANN), back-propagation model. The flux was calculated using the standard quasi PMC and was considered to be the training target. Results obtained with the proposed model for the one-dimensional problem are compared with the exact analytical and PMC model with the Line by Line (LBL) spectral model. The approximate variance obtained was around 3.14%. Results were analyzed with respect to time and the total flux in both cases. A significant reduction in variance as well a faster rate of convergence was observed in the case of the QMC method over the standard PMC method. However, the results obtained with the ANN method resulted in greater variance (around 25-28%) as compared to the other cases. There is a great scope of machine learning models to help in further reduction of computation cost once trained successfully. Multiple ways of selecting the input data as well as various architectures will be tried such that the concerned environment can be fully addressed to the ANN model. Better results can be achieved in this unexplored domain.

Keywords: radiative heat transfer, Monte Carlo Method, pseudo-random numbers, low discrepancy sequences, artificial neural networks

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Authors: Islam Abou El-Magd, Elham Ali, Moahmed Zakzouk, Nesreen Khairy, Naglaa Zanaty

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Maine environment and coastal zone are wealthy with natural resources that contribute to the local economy of Egypt. The Gulf of Suez and Red Sea area accommodates diverse human activities that contribute to the local economy, including oil exploration and production, touristic activities, export and import harbors, etc, however, it is always under the threat of pollution due to human interaction and activities. This research aimed at integrating in-situ measurements and remotely sensed data with hydrodynamic model to map and simulate the oil pollution. High-resolution satellite sensors including Sentinel 2 and Plantlab were functioned to trace the oil pollution. Spectral band ratio of band 4 (infrared) over band 3 (red) underpinned the mapping of the point source pollution from the oil industrial estates. This ratio is supporting the absorption windows detected in the hyperspectral profiles. ASD in-situ hyperspectral device was used to measure experimentally the oil pollution in the marine environment. The experiment used to measure water behavior in three cases a) clear water without oil, b) water covered with raw oil, and c) water after a while from throwing the raw oil. The spectral curve is clearly identified absorption windows for oil pollution, particularly at 600-700nm. MIKE 21 model was applied to simulate the dispersion of the oil contamination and create scenarios for crises management. The model requires precise data preparation of the bathymetry, tides, waves, atmospheric parameters, which partially obtained from online modeled data and other from historical in-situ stations. The simulation enabled to project the movement of the oil spill and could create a warning system for mitigation. Details of the research results will be described in the paper.

Keywords: oil pollution, remote sensing, modelling, Red Sea, Egypt

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Authors: Titin Handayani, Adi Mulyanto, Fajar Eko Priyanto

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It is generally recognized, that algae could be an interesting option for reducing CO₂ emissions. Based on light and CO₂, algae can be used for the production various economically interesting products. Current algae cultivation techniques, however, still present a number of limitations. Efficient feeding of CO₂, especially on a large scale, is one of them. Current methods for CO₂ feeding to algae cultures rely on the sparging pure CO₂ or directly from flue gas. The limiting factor in this system is the solubility of CO₂ in water, which demands a considerable amount of energy for an effective gas to liquid transfer and leads to losses to the atmosphere. Due to the current ineffective methods for CO₂ introduction into algae ponds very large surface areas would be required for enough ponds to capture a considerable amount of the CO₂. The purpose of this study is to assess technology to capture carbon dioxide (CO₂) emissions generated by industry by utilizing of microalgae Chlorella sp. The microalgae were cultivated in a bioreactor culture pond raceway type. The result is expected to be useful in mitigating the effects of greenhouse gases in reducing the CO₂ emissions. The research activities include: (1) Characterization of boiler flue gas, (2) Operation of culture pond, (3) Sampling and sample analysis. The results of this study showed that the initial assessment absorption of the flue gas by microalgae using 1000 L raceway pond completed by heat exchanger were quite promising. The transfer of CO₂ into the pond culture system was run well. This identified from the success of cooling the boiler flue gas from the temperature of about 200 °C to below ambient temperature. Except for the temperature, the gas bubbles into the culture media were quite fine. Therefore, the contact between the gas and the media was well performed. The efficiency of CO₂ absorption by Chlorella sp reached 6.68 % with an average CO₂ loading of 0.29 g/L/day.

Keywords: Chlorella sp., CO2 emission, heat exchange, microalgae, milk industry, raceway pond

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Authors: Wallyson Thomas, Zsombor Fulop, Attila Szilagyi

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Impact dampers are mainly used in the metal-mechanical industry in operations that generate too much vibration in the machining system. Internal turning processes become unstable during the machining of deep holes, in which the tool holder is used with long overhangs (high length-to-diameter ratios). The devices coupled with active dampers, are expensive and require the use of advanced electronics. On the other hand, passive impact dampers (PID – Particle Impact Dampers) are cheaper alternatives that are easier to adapt to the machine’s fixation system, once that, in this last case, a cavity filled with particles is simply added to the structure of the tool holder. The cavity dimensions and the diameter of the spheres are pre-determined. Thus, when passive dampers are employed during the machining process, the vibration is transferred from the tip of the tool to the structure of the boring bar, where it is absorbed by the fixation system. This work proposes to compare the behaviors of a conventional solid boring bar and a boring bar with a passive impact damper in turning while using the highest possible L/D (length-to-diameter ratio) of the tool and an Easy Fix fixation system (also called: Split Bushing Holding System). It is also intended to optimize the impact absorption parameters, as the filling percentage of the cavity and the diameter of the spheres. The test specimens were made of hardened material and machined in a Computer Numerical Control (CNC) lathe. The laboratory tests showed that when the cavity of the boring bar is totally filled with minimally spaced spheres of the largest diameter, the gain in absorption allowed of obtaining, with an L/D equal to 6, the same surface roughness obtained when using the solid boring bar with an L/D equal to 3.4. The use of the passive particle impact damper resulted in, therefore, increased static stiffness and reduced deflexion of the tool.

Keywords: active damper, fixation system, hardened material, passive damper

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Authors: Daria Pashneva, Julija Pauraite, Agne Minderyte, Vadimas Dudoitis, Lina Davuliene, Kristina Plauskaite, Inga Garbariene, Steigvile Bycenkiene

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Black carbon (BC) has received particular attention around the world, not only for its impact on regional and global climate change but also for its impact on air quality and public health. In order to study the relationship between indoor and outdoor BC concentrations, studies were carried out in Vilnius, Lithuania. The studies are aimed at determining the relationship of concentrations, identifying dependencies during the day and week with a further opportunity to analyze the key factors affecting the indoor concentration of BC. In this context, indoor and outdoor continuous real-time measurements of optical BC-related light absorption by aerosol particles were carried out during the cold season (from October to December 2020). The measurement venue was an office located in an urban background environment. Equivalent black carbon (eBC) mass concentration was measured by an Aethalometer (Magee Scientific, model AE-31). The optical transmission of carbonaceous aerosol particles was measured sequentially at seven wavelengths (λ= 370, 470, 520, 590, 660, 880, and 950 nm), where the eBC mass concentration was derived from the light absorption coefficient (σab) at 880 nm wavelength. The diurnal indoor eBC mass concentration was found to vary in the range from 0.02 to 0.08 µgm⁻³, while the outdoor eBC mass concentration - from 0.34 to 0.99 µgm⁻³. Diurnal variations of eBC mass concentration outdoor vs. indoor showed an increased contribution during 10:00 and 12:00 AM (GMT+2), with the highest indoor eBC mass concentration of 0.14µgm⁻³. An indoor/outdoor eBC ratio (I/O) was below one throughout the entire measurement period. The weekend levels of eBC mass concentration were lower than in weekdays for indoor and outdoor for 33% and 28% respectively. Hourly mean mass concentrations of eBC for weekdays and weekends show diurnal cycles, which could be explained by the periodicity of traffic intensity and heating activities. The results show a moderate influence of outdoor eBC emissions on the indoor eBC level.

Keywords: black carbon, climate change, indoor air quality, I/O ratio

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Authors: Pankaj Kumar Das, Niranjan Kumar, Prasun Chakraborti

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Temperature dependent tribologiocal properties of nuclear grade turbostatic graphite were studied using 100Cr6 steel counterbody. High value of friction coefficient (0.25) and high wear loss was observed at room temperature and this value decreased to 0.1 at 150oC. Consequently, wear loss is also decreased. Such behavior is explained by oxidation/vaporization of graphite and water molecules. At room temperature, the adsorbed water in graphite does not decompose and effect of passivation mechanism does not work. However, at 150oC, the water decomposed into OH, atomic hydrogen and oxygen which efficiently passivates the carbon dangling bonds. This effect is known to decrease the energy of the contact and protect against abrasive wear.

Keywords: high temperature tribology, oxidation, turbostratic graphite, wear

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Authors: N. M. Aborehab, M. Helmy, N. E. Waly

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Resistin was identified as an adipocyte hormone that participates in regulation of glucose metabolism. Elevated levels of Resistin are postulated to cause insulin resistance. This may link obesity, and increased fat mass to type II diabetes and insulin resistance. We hypothesized that tomato and broccoli extract treatment regulates glucose homeostasis via modulation of resistin levels in high fat diet induced obesity rats (HFD). 63 male albino rats were divided into 8 groups as follows: control, HFD, stop fat diet (SD), Tomato 200 mg/kg (T200), Tomato 400mg/kg (T400), Broccoli 200 mg/kg (B200), Broccoli 400 mg/kg (B400), Chromax (CX). Treatment continued for 1 month. Serum levels of resistin, leptin, adiponectin, glucose and insulin were measured using ELISA, and spectrophotometry. Serum level of resistin was significantly reduced in T 200, T 400, B 200, B 400 and CX groups to: 4.13 ± 0.22 ng/ml, 1.51 ± 0.04 ng/ml, 4.13 ± 0.22 ng/ml, 2.32 ± 0.15 ng/ml and 1.37 ± 0.03 ng/ml respectively compared to HFD group and SD group (P value < 0.0001). Non-significant difference was found between T 400, B 400 and CX groups. Mean serum level of leptin was significantly reduced in T 400 (22.7 ± 0.84 Pg/ml) group compared to B 400 (41 ± 2.45 Pg/ml) and CX groups (45.7 ± 2.91 Pg/ml), P value < 0.001.The mean serum level of adiponectin was significantly increased in T 400 group (131 ± 3.84 Pg/ml) compared to CX group (112 ± 4.77 Pg/ml), P value was < 0.01. Our results demonstrate that tomato and broccoli extract treatment regulates glucose homeostasis via reduction of serum resistin and may be a useful non-pharmacological therapy for obesity. Further studies are required to assess the potential use of these extract as a treatment for type II diabetes and obesity.

Keywords: broccoli, obesity, resistin, tomato

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Authors: Ganesh R. Bhand, N. B. Chaure

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Cadmium selenide (CdSe) quantum dots (QDs) were prepared by solvothermal route. Subsequently a inorganic QDs-organic semiconductor (copper phthalocyanine) nanocomposite (i.e CuPc:CdSe nanocomposites) were produced by different concentration of QDs varied in CuPc. The nanocomposite thin films have been prepared by means of spin coating technique. The optical, structural and morphological properties of nanocomposite films have been investigated. The transmission electron microscopy (TEM) confirmed the formation of QDs having average size of  4 nm. The X-ray diffraction pattern exhibits cubic crystal structure of CdSe with reflection to (111), (220) and (311) at 25.4ᵒ, 42.2ᵒ and 49.6ᵒ respectively. The additional peak observed at lower angle at 6.9ᵒ in nanocomposite thin films are associated to CuPc. The field emission scanning electron microscopy (FESEM) observed that surface morphology varied in increasing concentration of CdSe QDs. The obtained nanocomposite show significant improvement in the thermal stability as compared to the pure CuPc indicated by thermo-gravimetric analysis (TGA) in thermograph. The effect in the Raman spectra of composites samples gives a confirm evidence of homogenous dispersion of CdSe in the CuPc matrix and their strong interaction between them to promotes charge transfer property. The success of reaction between composite was confirmed by Fourier transform infrared spectroscopy (FTIR). The photo physical properties were studied using UV - visible spectroscopy. The enhancement of the optical absorption in visible region for nanocomposite layer was observed with increasing the concentration of CdSe in CuPc. This composite may obtain the maximized interface between QDs and polymer for efficient charge separation and enhance the charge transport. Such nanocomposite films for potential application in fabrication of hybrid solar cell with improved power conversion efficiency.

Keywords: CdSe QDs, cupper phthalocyanine, FTIR, optical absorption

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Authors: B. Vijay Antony Raj, Umarani Gunasekaran, R. Thiru Kumara Raja Vallaban

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Fibrous autoclaved aerated concrete (FAAC) is concrete containing fibrous material in it which helps to increase its structural integrity when compared to that of convention autoclaved aerated concrete (CAAC). These short discrete fibers are uniformly distributed and randomly oriented, which enhances the bond strength within the aerated concrete matrix. Conventional red-clay bricks create larger impact to the environment due to red soil depletion and it also consumes large amount to time for construction. Whereas, AAC are larger in size, lighter in weight and it is environmentally friendly in nature and hence it is a viable replacement for red-clay bricks. Internal micro cracks and corner cracks are the only disadvantages of conventional autoclaved aerated concrete, to resolve this particular issue it is preferable to make use of fibers in it.These fibers are bonded together within the matrix and they induce the aerated concrete to withstand considerable stresses, especially during the post cracking stage. Hence, FAAC has the capability of enhancing the mechanical properties and energy absorption capacity of CAAC. In this research work, individual fibers like glass, nylon, polyester and polypropylene are used they generally reduce the brittle fracture of AAC.To study the fibre’s surface topography and composition, SEM analysis is performed and then to determine the composition of a specimen as a whole as well as the composition of individual components EDAX mapping is carried out and then an experimental approach was performed to determine the effect of hybrid (multiple) fibres at various dosage (0.5%, 1%, 1.5%) and curing temperature of 180-2000 C is maintained to determine the mechanical properties of autoclaved aerated concrete. As an analytical part, the outcome experimental results is compared with fuzzy logic using MATLAB.

Keywords: fiberous AAC, crack control, energy absorption, mechanical properies, SEM, EDAX, MATLAB

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Authors: Anjali Singh, Ashwani Raju, Vandana Devi, Mohmad Mohsin Atique, Satyendra Singh, Munendra Singh

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India is the biggest consumer of mercury and, consequently, a major emitter too. The increasing mercury contamination in India’s water resources has gained widespread attention and, therefore, atmospheric deposition is of critical concern. However, little emphasis was placed on the role of precipitation in the aquatic mercury cycle of the Ganga Alluvial Plain which provides drinking water to nearly 7% of the world’s human population. A majority of the precipitation here occurs primarily in 10% duration of the year in the monsoon season. To evaluate the sources and transportation of mercury, water sample analysis has been conducted from two selected sites near Lucknow, which have a strong hydraulic gradient towards the river. 31 groundwater samples from Jehta village (26°55’15’’N; 80°50’21’’E; 119 m above mean sea level) and 31 river water samples from the Behta Nadi (a tributary of the Gomati River draining into the Ganga River) were collected during the monsoon season on every alternate day between 01 July to 30 August 2019. The total mercury analysis was performed by using Flow Injection Atomic Absorption Spectroscopy (AAS)-Mercury Hybride System, and daily rainfall data was collected from the India Meteorological Department, Amausi, Lucknow. The ambient groundwater and river-water concentrations were both 2-4 ng/L as there is no known geogenic source of mercury found in the area. Before the onset of the monsoon season, the groundwater and the river-water recorded mercury concentrations two orders of magnitude higher than the ambient concentrations, indicating the regional transportation of the mercury from the non-point source into the aquatic environment. Maximum mercury concentrations in groundwater and river-water were three orders of magnitude higher than the ambient concentrations after the onset of the monsoon season characterizing the considerable mobilization and redistribution of mercury by monsoonal precipitation. About 50% of both of the water samples were reported mercury below the detection limit, which can be mostly linked to the low intensity of precipitation in August and also with the dilution factor by precipitation. The highest concentration ( > 1200 ng/L) of mercury in groundwater was reported after 6-days lag from the first precipitation peak. Two high concentration peaks (>1000 ng/L) in river-water were separately correlated with the surface flow and groundwater outflow of mercury. We attribute the elevated mercury concentration in both of the water samples before the precipitation event to mercury originating from the extensive use of agrochemicals in mango farming in the plain. However, the elevated mercury concentration during the onset of monsoon appears to increase in area wetted with atmospherically deposited mercury, which migrated down from surface water to groundwater as downslope migration is a fundamental mechanism seen in rivers of the alluvial plain. The present study underscores the significance of monsoonal precipitation in the transportation of mercury to drinking water resources of the Ganga Alluvial Plain. This study also suggests that future research must be pursued for a better understand of the human health impact of mercury contamination and for quantification of the role of Ganga Alluvial Plain in the Global Mercury Cycle.

Keywords: drinking water resources, Ganga alluvial plain, india, mercury

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Authors: Zi-Gui Huang, Shen-Hsien Hu

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This study proposes a fabrication of phononic-crystal acoustic wave device. A graphene-like atomic structure was adopted as the main research subject, and a graphene-like structure was designed using piezoelectric material zinc oxide and its periodic boundary conditions were defined using the finite element method. The effects of a hexagonal honeycomb structure were investigated regarding the band gap phenomenon. The use of micro-electromechanical systems process technology to make the film etched micron graphics, designed to produce four kinds of different piezoelectric structure (plat, periodic, single defect and double defects). Frequency response signals and phase change were also measured in this paper.

Keywords: MEMS, phononic crystal, piezoelectric material, Zinc oxide

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Authors: Koyar Rane

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Nano- to submicron size particles of narrow particle size distribution of semi-conducting TiO₂, ZnO, NiO, CuO, Fe₂O₃ have been synthesized by novel hydrazine method and tested for their gas sensing, photocatalytic and bactericidal activities and the behavior found to be enhanced when the oxides in the thin film forms, that obtained in a specially built spray pyrolysis reactor. Hydrazine method is novel in the sense, say, the UV absorption edge of the white pigment grade wide band gap (~3.2eV) TiO₂ and ZnO shifted to the visible region turning into yellowish particles, indicating modification occurring the band structure. The absorption in the visible region makes these oxides visible light sensitive photocatalysis in degrading pollutants, especially the organic dyes which otherwise increase the chemical oxygen demand of the drinking water, enabling the process feasible not under the harsh energetic UV radiation regime. The electromagnetic radiations on irradiation produce electron-hole pairs Semiconductor + hν → e⁻ + h⁺ The electron-hole pairs thus produced form Reactive Oxygen Species, ROS, on the surface of the semiconductors, O₂(adsorbed)+e⁻ → O₂• - superoxide ion OH-(surface)+h⁺ →•OH - Hydroxyl radical The ROS attack the organic material and micro-organisms. Our antibacterial studies indicate the metal oxides control the Biological Oxygen Demand (BOD) of drinking water which had beyond the safe level normally found in the municipal supply. Metal oxides in the thin film form show overall enhanced properties and the films are reusable. The results of the photodegradation and antibactericidal studies are discussed. Gas sensing studies too have been done to find the versatility of the multifunctional metal oxides.

Keywords: hydrazine method, visible light sensitive, photo-degradation of dyes, water/airborne pollutant

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Authors: In-Hwan Baek

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Valsartan is a potent and highly selective antagonist of the angiotensin II type 1 receptor, and is widely used for the treatment of hypertension. The aim of this study was to investigate the pharmacokinetic properties of the valsartan in dogs following oral administration of a single dose using quantitative modeling approaches. Forty beagle dogs were randomly divided into two group. Group A (n=20) was administered a single oral dose of valsartan 80 mg (Diovan® 80 mg), and group B (n=20) was administered a single oral dose of valsartan 160 mg (Diovan® 160 mg) in the morning after an overnight fast. Blood samples were collected into heparinized tubes before and at 0.5, 1, 1.5, 2, 2.5, 3, 4, 6, 8, 12 and 24 h following oral administration. The plasma concentrations of the valsartan were determined using LC-MS/MS. Non-compartmental pharmacokinetic analyses were performed using WinNonlin Standard Edition software, and modeling approaches were performed using maximum-likelihood estimation via the expectation maximization (MLEM) algorithm with sampling using ADAPT 5 software. After a single dose of valsartan 80 mg, the mean value of maximum concentration (Cmax) was 2.68 ± 1.17 μg/mL at 1.83 ± 1.27 h. The area under the plasma concentration-versus-time curve from time zero to the last measurable concentration (AUC24h) value was 13.21 ± 6.88 μg·h/mL. After dosing with valsartan 160 mg, the mean Cmax was 4.13 ± 1.49 μg/mL at 1.80 ± 1.53 h, the AUC24h was 26.02 ± 12.07 μg·h/mL. The Cmax and AUC values increased in proportion to the increment in valsartan dose, while the pharmacokinetic parameters of elimination rate constant, half-life, apparent of total clearance, and apparent of volume of distribution were not significantly different between the doses. Valsartan pharmacokinetic analysis fits a one-compartment model with first-order absorption and elimination following a single dose of valsartan 80 mg and 160 mg. In addition, high inter-individual variability was identified in the absorption rate constant. In conclusion, valsartan displays the dose-dependent pharmacokinetics in dogs, and Subsequent quantitative modeling approaches provided detailed pharmacokinetic information of valsartan. The current findings provide useful information in dogs that will aid future development of improved formulations or fixed-dose combinations.

Keywords: dose-dependent, modeling, pharmacokinetics, valsartan

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Authors: Jonathan K. Baeza, Bryan Monzón, Yair Cruz, José J. Castro

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While agriculture is essential for feeding the world, it's also heavily reliant on herbicides. The overuse of these chemicals poses a significant global problem. In this context, 2,4-dichlorophenoxyacetic acid (2,4-D) is one of the most commonly used herbicides, especially in grain crops. This study investigates the removal of 2,4-D from water using an advanced oxidation process, specifically the homogeneous photo-fenton process. We used iron salts and hydrogen peroxide as primary reactants under controlled conditions: 24 ultraviolet LEDs, a commercial herbicide called 'hierbamina,' an initial 2,4-D concentration of 100 mg/L, a pH of 2.5, and a reaction volume of 350 ml. Through exploratory experiments and analytical techniques like UV-vis spectrophotometry and HPLC chromatography, we found that the concentrations of iron and hydrogen peroxide are critical for optimizing the process. Surprisingly, temperature didn't significantly affect the degradation rate. However, ultraviolet light was essential; without it (the classic Fenton process), the degradation efficiency was much lower. We also conducted plant toxicity tests, which showed a significant reduction in the toxicity of the treated wastewater. Additionally, using a high-resolution FT-ICR-MS mass spectrometer, we searched for 2,4-D and its toxic byproduct, 2,4-dichlorophenol (2,4-DCP), but found neither at the end of the reaction. These results indicate a degradation efficiency of over 99% in all exploratory tests with a 90-minute reaction time. However, we need to complement these results with a total organic carbon (TOC) analysis to measure the extent of contaminant mineralization. These analyses will be conducted in future research once we've optimized the reaction conditions.

Keywords: agriculture, herbicide, photo-fenton, water

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Authors: Anna Krukowska, Tomasz Klimczuk, Adriana Zaleska-Medynska

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Photoactive materials have attracted attention due to their potential application in the degradation of environmental pollutants to non-hazardous compounds in an eco-friendly route. Among semiconductor photocatalysts, tantalates such as potassium tantalate (KTaO3) is one of the excellent functional photomaterial. However, tantalates-based materials are less active under visible-light irradiation, the enhancement in photoactivity could be improved with the modification of opto-eletronic properties of KTaO3 by doping rare earth metal (Er) and further photodeposition of noble metal nanoparticles (Pt). Inclusion of rare earth element in orthorhombic structure of tantalate can generate one high-energy photon by absorbing two or more incident low-energy photons, which convert visible-light and infrared-light into the ultraviolet-light to satisfy the requirement of KTaO3 photocatalysts. On the other hand, depositions of noble metal nanoparticles on the surface of semiconductor strongly absorb visible-light due to their surface plasmon resonance, in which their conducting electrons undergo a collective oscillation induced by electric field of visible-light. Furthermore, the high dispersion of Pt nanoparticles, which will be obtained by photodeposition process is additional important factor to improve the photocatalytic activity. The present work is aimed to study the effect of photocatalytic process of the prepared Er-doped KTaO3 and further incorporation of Pt nanoparticles by photodeposition. Moreover, the research is also studied correlations between photocatalytic activity and physico-chemical properties of obtained Pt/Er-KTaO3 samples. The Er-doped KTaO3 microcomposites were synthesized by a hydrothermal method. Then photodeposition method was used for Pt loading over Er-KTaO3. The structural and optical properties of Pt/Er-KTaO3 photocatalytic were characterized using scanning electron microscope (SEM), X-ray diffraction (XRD), volumetric adsorption method (BET), UV-Vis absorption measurement, Raman spectroscopy and luminescence spectroscopy. The photocatalytic properties of Pt/Er-KTaO3 microcomposites were investigated by degradation of phenol in aqueous phase as model pollutant under visible and ultraviolet-light irradiation. Results of this work show that all the prepared photocatalysis exhibit low BET surface area, although doping of the bare KTaO3 with rare earth element (Er) presents a slight increase in this value. The crystalline structure of Pt/Er-KTaO3 powders exhibited nearly identical positions for the main peak at about 22,8o and the XRD pattern could be assigned to an orthorhombic distorted perovskite structure. The Raman spectra of obtained semiconductors confirmed demonstrating perovskite-like structure. The optical absorption spectra of Pt nanoparticles exhibited plasmon absorption band for main peaks at about 216 and 264 nm. The addition of Pt nanoparticles increased photoactivity compared to Er-KTaO3 and pure KTaO3. Summary optical properties of KTaO3 change with its doping Er-element and further photodeposition of Pt nanoparticles.

Keywords: heterogeneous photocatalytic, KTaO3 photocatalysts, Er3+ ion doping, Pt photodeposition

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Authors: Hamid Khachab, Yamani Abdelkafi, Mouna Barhmi

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The epitaxial growth has great important in the fabricate of the new semi-conductors devices and upgrading many factors, such as the quality of crystallization and efficiency with their deferent types and the most effective epitaxial technique is the molecular beam epitaxial. The MBE growth modeling allows to confirm the experiments results out by atomic beam and to analyze the microscopic phenomena. In of our work, we determined the growth processes specially the ZnSe epitaxial technique by Kinetic Monte Carlo method and we also give observations that are made in real time at the growth temperature using reflection high energy electron diffraction (RHEED) and photoemission current.

Keywords: molecular beam epitaxy, II-VI, morpholy, photoemission, RHEED, simulation, kinetic Monte Carlo, ZnSe

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Authors: Shihab Ibrahim

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Geopolymer binders as an alternative binder system to ordinary Portland cement are the focus of the past 2 decades of researches. In order to eliminate CO2 emission by cement manufacturing and utilizing construction waste as a source material, clean waste clay bricks which are the waste from Levent Brick factory was activated with a mixture of sodium hydroxide and sodium silicate solution. 12 molarity of sodium hydroxide solution was used and the ratio of sodium silicate to sodium hydroxide was 2.5. Alkaline solution to clay brick powder ratio of 0.35, 0.4, 0.45, and 0.5 was studied. Alkaline solution to powder ratio of 0.4 was found to be optimum ratio to have the same workability as ordinary Portland cement paste. Compressive strength of the clay brick based geopolymer paste samples was evaluated under different curing temperatures and curing durations. One day compressive strength of 57.3 MPa after curing at 85C for 24 hours was obtained which was higher than 7 days compressive strength of ordinary Portland cement paste. The highest compressive strength 71.4 MPa was achieved at seventh day age for the geopolymer paste samples cured at 85C for 24 hours. It was found that 8 hour curing at elevated temperature 85C, is sufficient to get 96% of total strength. 37.4 MPa strength at seventh day of clay brick based geopolymer sample cured at room temperature was achieved. Water absorption around 10% was found for clay brick based geopolymer samples cured at different temperatures with compare to 9.14% water absorption of ordinary Portland cement paste. The clay brick based geopolymer binder can have the potentiality to be used as an alternative binder to Portland cement in a case that the heat treatment provided. Further studies are needed in order to produce the binder in a way that can harden and gain strength without any elevated curing.

Keywords: construction and demolition waste, geopolymer, clay brick, compressive strength.

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Authors: Brayan Daniel Riascos Arteaga, Carlos Costa Perez

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Landfill leachate has an important fraction of humic substances, mainly humic acids (HAs), which often represent more than half value of COD, specially in liquids proceeded from composting processes of organic fraction of solid wastes. We propose in this article a new method of pH sensitive flocculation for COD and colour reduction in landfill leachate based on the chemical properties of HAs. Landfill leachate with a high content of humic acids can be efficiently treated by pH sensitive flocculation at pH 2.0, reducing COD value in 86.1% and colour in 84.7%. Mechanism of pH sensitive flocculation is based in protonation first of phenolic groups and later of carboxylic acid groups in the HAs molecules, resulting in a reduction of Zeta potential value. For pH over neutrality, carboxylic acid and phenolic groups are ionized and Zeta potential increases in absolute value, maintaining HAs in suspension as colloids and conducting flocculation to be obstructed. Ionized anionic groups (carboxylates) can interact electrostatically with cations abundant in leachate (site binding) aiding to maintain HAs in suspension. Simulation of this situation and ideal visualization of Zeta potential behavior is described in the paper and aggregation of molecules by H-bonds is proposed as the main step in separation of HAs from leachate and reduction of COD value in this complex liquid. CHNS analysis, FT-IR spectrometry and UV–VIS spectrophotometry show chemical elements content in the range of natural and commercial HAs, clear aromaticity and carboxylic acids and phenolic groups presence in the precipitate from landfill leachate

Keywords: landfill leachate, humic acids, COD, chemical treatment, flocculation

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Authors: Liliane Ventura, Mauro Masili

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Ultraviolet (UV) protection is critical for sunglasses, and mydriasis, as well as miosis, are relevant parameters to consider. The literature reports that for sunglasses, ultraviolet protection is critical because sunglasses can cause the opposite effect if the lenses do not provide adequate UV protection due to the greater dilation of the pupil when wearing sunglasses. However, the scientific literature does not properly quantify to support this rationale. The reasoning may be misleading by ignoring not only the inherent absorption of UV by the sunglass lens materials but also by ignoring the absorption of the anterior structures of the eye, i.e., the cornea and aqueous humor. Therefore, we estimate the pupil diameter and calculate the solar ultraviolet influx through the pupil of the human eye for two situations of an individual wearing and not wearing sunglasses. We quantify the dilation of the pupil as a function of the luminance of the surrounding. Therefore, we calculate the influx of solar UV through the pupil of the eye for two situations for an individual wearing sunglass and for the eyes free of shade. A typical boundary condition for the calculation is an individual in an upright position wearing sunglasses, staring at the horizon as if the sun is in the zenith. The calculation was done for the latitude of the geographic center of the state of São Paulo (-22º04'11.8'' S) from sunrise to sunset. A model from the literature is used for determining the sky luminance. The initial approach is to obtain pupil diameter as a function of luminance. Therefore, as a preliminary result, we calculate the pupil diameter as a function of the time of day, as the sun moves, for a particular day of the year. The working range for luminance is daylight (10⁻⁴ – 10⁵ cd/m²). We are able to show how the pupil adjusts to brightness change (~2 - ~7.8 mm). At noon, with the sun higher, the direct incidence of light on the pupil is lower if compared to mid-morning or mid-afternoon, when the sun strikes more directly into the eye. Thus, the pupil is larger at midday. As expected, the two situations have opposite behaviors since higher luminance implies a smaller pupil. With these results, we can progress in the short term to obtain the transmittance spectra of sunglasses samples and quantify how light attenuation provided by the spectacles affects pupil diameter.

Keywords: sunglasses, UV protection, pupil diameter, solar irradiance, luminance

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Authors: Chinumani Choudhury

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Heavy metal contamination is an alarming problem, which poses a serious risk to human health and the surrounding geology. Soils get contaminated with heavy metals due to the un-regularized industrial discharge of the toxic metal-rich effluents. Under such a condition, the remediation of the contaminated sites becomes imperative for a sustainable, safe, and healthy environment. Phytoextraction, which involves the removal of heavy metals from the soil through root absorption and uptake, is a viable remediation technique, which ensures extraction of the toxic inorganic compound available in the soil even at low concentrations. The soil present in the Silghat Region of Assam, India, is mostly contaminated with Zinc (Zn) and Lead (Pb), having concentrations as high as to cause a serious environmental problem if proper measures are not taken. In the present study, an extensive experimental study was carried out to understand the effectiveness of two commonly planted trees in Assam, namely, i) Indian Pennywort and ii) Fenugreek, in the removal of heavy metals from the contaminated soil. The basic characterization of the soil in the contaminated site of the Silghat region was performed and the field concentration of Zn and Pb was recorded. Various long-term laboratory pot tests were carried out by sowing the seeds of Indian Pennywort and Fenugreek in a soil, which was spiked, with a very high dosage of Zn and Pb. The tests were carried out for different concentration of a particular heavy metal and the individual effectiveness in the absorption of the heavy metal by the plants were studied. The concentration of the soil was monitored regularly to assess the rate of depletion and the simultaneous uptake of the heavy metal from the soil to the plant. The amount of heavy metal uptake by the plant was also quantified by analyzing the plant sample at the end of the testing period. Finally, the study throws light on the applicability of the studied plants in the field for effective remediation of the contaminated sites of Assam.

Keywords: phytoextraction, heavy-metals, Indian pennywort, fenugreek

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Authors: Ludmila Polechonska, Agnieszka Klink

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The biogeochemical studies of macrophytes shed light on elements bioavailability, transfer through the food webs and their possible effects on the biota, and provide a basis for their practical application in aquatic monitoring and remediation. Measuring the accumulation of elements in plants can provide time-integrated information about the presence of chemicals in aquatic ecosystems. The aim of the study was to determine and compare the contents of micro- and macroelements in two cosmopolitan macrophytes, submerged Ceratophyllum demersum (hornworth) and free-floating Hydrocharis morsus-ranae (European frog-bit), in order to assess their bioaccumulation potential, elements stock accumulated in each plant and their role in nutrients cycling in small water reservoirs. Sampling sites were designated in 25 oxbow lakes in urban areas in Lower Silesia (SW Poland). In each sampling site, fresh whole plants of C. demersum and H. morsus-ranae were collected from squares of 1x1 meters each where the species coexisted. European frog-bit was separated into leaves, stems and roots. For biomass measurement all plants growing on 1 square meter were collected, dried and weighed. At the same time, water samples were collected from each reservoir and their pH and EC were determined. Water samples were filtered and acidified and plant samples were digested in concentrated nitric acid. Next, the content of Ca, Cu, Fe, K, Mg, Mn, Ni and Zn was determined using atomic absorption method (AAS). Statistical analysis showed that C. demersum and organs of H. morsus-ranae differed significantly in respect of metals content (Kruskal-Wallis Anova, p<0.05). Contents of Cu, Mn, Ni and Zn were higher in hornwort, while European frog-bit contained more Ca, Fe, K, Mg. Bioaccumulation Factors (BCF=content in plant/concentration in water) showed similar pattern of metal bioaccumulation – microelements were more intensively accumulated by hornwort and macroelements by frog-bit. Based on BCF values both species may be positively evaluated as good accumulators of Cu, Fe, Mn, Ni and Zn. However, the distribution of metals in H. morsus-ranae was uneven – the majority of studied elements were retained in roots, which may indicate to existence of physiological barriers developed for dealing with toxicity. Some percent of Ca and K was actively transported to stems, but to leaves Mg only. Although the biomass of C. demersum was two times greater than biomass of H. morsus-ranae, the element off-take was greater only for Cu, Mn, Ni and Zn. Nevertheless, it can be stated that despite a relatively small biomass, compared to other macrophytes, both species may have an influence on the removal of trace elements from aquatic ecosystems and, as they serve as food for some animals, also on the incorporation of toxic elements into food chains. There was a significant positive correlation between content of Mn and Fe in water and roots of H. morus-ranae (R=0.51 and R=0.60, respectively) as well as between Cu concentration in water and in C. demersum (R=0.41) (Spearman rank correlation, p<0.05). High bioaccumulation rates and correlation between plants and water elements concentrations point to their possible use as passive biomonitors of aquatic pollution.

Keywords: aquatic plants, bioaccumulation, biomonitoring, macroelements, phytoremediation, trace metals

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Authors: Nikhil Agrawal, Adam A. Skelton

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Alzheimer’s disease (AD) is one of the most common forms of dementia, which is caused by misfolding and aggregation of amyloid beta (Aβ) peptides into amyloid-β fibrils (Aβ fibrils). To disrupt the remodeling of Aβ fibrils, a number of candidate molecules have been proposed. To study the molecular mechanisms of Aβ fibrils remodeling we performed a series of all-atom molecular dynamics simulations, a total time of 3µs, in explicit solvent. Several previously undiscovered candidate molecule-Aβ fibrils binding modes are unraveled; one of which shows the direct conformational change of the Aβ fibril by understanding the physicochemical factors responsible for binding and subsequent remodeling of Aβ fibrils by the candidate molecule, open avenues into structure-based drug design for AD can be opened.

Keywords: alzheimer’s disease, amyloid, MD simulations, misfolded protein

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Authors: B. K. Kanungo, Monika Thakur, Minati Baral

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8-hydroxyquinoline, (8HQ), experiences a renaissance due to its utility as a building block in metallosupramolecular chemistry and its versatile use of its derivatives in various fields of analytical chemistry, materials science, and pharmaceutics. It forms stable complexes with a variety of metal ions. Assembly of more than one such unit to form a polydentate chelator enhances its coordinating ability and the related properties due to the chelate effect resulting in high stability constant. Keeping in view the above, a nonadentate chelator N-[3,5-bis(8-hydroxyquinoline-2-amido)cyclohexyl]-8-hydroxyquinoline-2-carboxamide, (TACH2OX), containing a central cis,cis-1,3,5-triaminocyclohexane appended to three 8-hydroxyquinoline at 2-position through amide linkage is developed, and its solution thermodynamics, photophysical and Density Functional Theory (DFT) studies were undertaken. The synthesis of TACH2OX was carried out by condensation of cis,cis-1,3,5-triaminocyclohexane, (TACH) with 8‐hydroxyquinoline‐2‐carboxylic acid. The brown colored solid has been fully characterized through melting point, infrared, nuclear magnetic resonance, electrospray ionization mass and electronic spectroscopy. In solution, TACH2OX forms protonated complexes below pH 3.4, which consecutively deprotonates to generate trinegative ion with the rise of pH. Nine protonation constants for the ligand were obtained that ranges between 2.26 to 7.28. The interaction of the chelator with two trivalent metal ion Fe3+ and Al3+ were studied in aqueous solution at 298 K. The metal-ligand formation constants (ML) obtained by potentiometric and spectrophotometric method agree with each other. The protonated and hydrolyzed species were also detected in the system. The in-silico studies of the ligand, as well as the complexes including their protonated and deprotonated species assessed by density functional theory technique, gave an accurate correlation with each observed properties such as the protonation constants, stability constants, infra-red, nmr, electronic absorption and emission spectral bands. The nature of electronic and emission spectral bands in terms of number and type were ascertained from time-dependent density functional theory study and the natural transition orbitals (NTO). The global reactivity indices parameters were used for comparison of the reactivity of the ligand and the complex molecules. The natural bonding orbital (NBO) analysis could successfully describe the structure and bonding of the metal-ligand complexes specifying the percentage of contribution in atomic orbitals in the creation of molecular orbitals. The obtained high value of metal-ligand formation constants indicates that the newly synthesized chelator is a very powerful synthetic chelator. The minimum energy molecular modeling structure of the ligand suggests that the ligand, TACH2OX, in a tripodal fashion firmly coordinates to the metal ion as hexa-coordinated chelate displaying distorted octahedral geometry by binding through three sets of N, O- donor atoms, present in each pendant arm of the central tris-cyclohexaneamine tripod.

Keywords: complexes, DFT, formation constant, TACH2OX

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