Search results for: physicochemical constants

Authors: Maryam Sayadi, Rana Sedighpour, Hossein Rezaie

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In this study, in order to evaluate water quality of Gamasiab and Gharehsoo rivers located in Kermanshah province, the information of a 5-year statistical period during the years 2014-2018 was used. To evaluate the hydrochemistry of water, first the type and hydrogeochemical facies of river water were determined using Stiff and Piper diagrams. Then, based on Gibbs diagram and combination diagrams, the factors controlling the chemical parameters of the two rivers were identified. Saturation indices were used to predict the possibility of dissolution and deposition of some minerals. Then, in order to classify water in different sections, fourteen water quality indicators for different uses along with WHO standard were used. Finally, factor analysis was used to determine the processes affecting the hydrochemistry of the two rivers. The results of this study showed that in both rivers, the predominant type and facies are bicarbonate of calcite. Also, the main factor in changing the chemical quality of water in both Gamasiab and Gharehsoo rivers is the water-rock reaction. According to the results of factor analysis in both rivers, two factors have the greatest impact on water quality in the region. Among the parameters of Gamasiab river in the first factor, HCO3-, Na+ and Cl-, respectively, had the highest factor loads, and in the second factor, SO42- and Mg2+ were selected as the main parameters. The parameters Ca2+, Cl- and Na have the highest factor loads in the first factor and in the second factor Mg2+ and SO42- have the highest factor loads in Gharehsoo river. The dissolution of carbonate formations due to their abundance and expansion in the two basins has a more significant effect on changing water chemistry. It has saturated the water of rivers with aragonite, calcite and dolomite. Due to the low contribution of the second factor in changing the chemical parameters, the water of both rivers is saturated with respect to evaporative minerals such as gypsum, halite and anhydrite in all stations. Based on Schoeller diagrams, Wilcox and other quality indicators in these two sections, the amount of main physicochemical parameters are in the desired range for drinking and agriculture. The results of Langelier, Ryznar, Larson-Skold and Puckorius indices showed that water is corrosive in industry.

Keywords: factor analysis, hydrochemical, saturation index, surface water quality

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Authors: Neumoin Anton Ivanovich, Opra Denis Pavlovich

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Materials based on titanium oxide compounds are widely used in such areas as solar energy, photocatalysis, food industry and hygiene products, biomedical technologies, etc. Demand for them has also formed in the battery industry (an example of this is the commercialization of Li4Ti5O12), where much attention has recently been paid to the development of next-generation systems and technologies, such as sodium-ion batteries. This dictates the need to search for new materials with improved characteristics, as well as ways to obtain them that meet the requirements of scalability. One of the ways to solve these problems can be the creation of nanomaterials that often have a complex of physicochemical properties that radically differ from the characteristics of their counterparts in the micro- or macroscopic state. At the same time, it is important to control the texture (specific surface area, porosity) of such materials. In view of the above, among other methods, the hydrothermal technique seems to be suitable, allowing a wide range of control over the conditions of synthesis. In the present study, a method was developed for the preparation of mesoporous nanostructured sodium trititanate (Na2Ti3O7) with a hierarchical architecture. The materials were synthesized by hydrothermal processing and exhibit a complex hierarchically organized two-layer architecture. At the first level of the hierarchy, materials are represented by particles having a roughness surface, and at the second level, by one-dimensional nanotubes. The products were found to have high specific surface area and porosity with a narrow pore size distribution (about 6 nm). As it is known, the specific surface area and porosity are important characteristics of functional materials, which largely determine the possibilities and directions of their practical application. Electrochemical impedance spectroscopy data show that the resulting sodium trititanate has a sufficiently high electrical conductivity. As expected, the synthesized complexly organized nanoarchitecture based on sodium trititanate with a porous structure can be practically in demand, for example, in the field of new generation electrochemical storage and energy conversion devices.

Keywords: sodium trititanate, hierarchical materials, mesoporosity, nanotubes, hydrothermal synthesis

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Authors: Valentina Adduci

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The developing research aims to define in general the criteria of environmental sustainability of rural buildings in Puglia and particularly in the manor farm. The main part of the study analyzes the relationship / dependence between the rural building and the landscape which, after many stratifications, results clearly identified and sometimes also characterized in a positive way. The location of the manor farm, in fact, is often conditioned by the infrastructural network and by the structure of the agricultural landscape. The manor farm, without the constraints due to the urban pattern’s density, was developed in accordance with a logical settlement that gives priority to the environmental aspects. These vernacular architectures are the most valuable example of how our ancestors have planned their dwellings according to nature. The 237 farms, analysis’ object, have been reported in cartography through the GIS system; a symbol has been assigned to each of them to identify the architectural typology and a different color for the historical period of construction. A datasheet template has been drawn up, and it has made possible a deeper understanding of each manor farm. This method provides a faster comparison of the most recurring characters in all the considered buildings, except for those farms which benefited from special geographical conditions, such as proximity to the road network or waterways. Below there are some of the most frequently constants derived from the statistical study of the examined buildings: southeast orientation of the main facade; placement of the sheep pen on the ground tilted and exposed to the south side; larger windowed surface on the south elevation; smaller windowed surface on the north elevation; presence of shielding vegetation near the more exposed elevations to the solar radiation; food storage’s rooms located on the ground floor or in the basement; animal shelter located in north side of the farm; presence of tanks and wells, sometimes combined with a very accurate channeling storm water system; thick layers of masonry walls, inside of which were often obtained hollow spaces to house stairwells or depots for the food storage; exclusive use of local building materials. The research aims to trace the ancient use of bioclimatic constructive techniques in the Apulian rural architecture and to define those that derive from an empirical knowledge and those that respond to an already encoded design. These constructive expedients are especially useful to obtain an effective passive cooling, to promote the natural ventilation and to built ingenious systems for the recovery and the preservation of rainwater and are still found in some of the manor farms analyzed, most of them are, today, in a serious state of neglect.

Keywords: bioclimatic devices, farmstead, rural landscape, sustainability

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Authors: Arojojoye Oluwatosin Adetola, Nwaechefu Olajumoke Olufunlayo, Ademola Adetokunbo Oyagbemi, Jeremiah Moyinoluwalogo Afolabi, Asaolu Racheal Oluwabukola

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The effects of man’s activities on the environment include depletion of natural resources alongside pollution of water bodies. Petroleum exploration in the Niger Delta region of Nigeria has compromised the aquatic environment with grave consequences on the entire ecosystem. In this study, we assessed the environmental safety of Araromi River, located in an oil-producing area in Ondo State, in the Niger Delta region of Nigeria by determining the levels of heavy metals (copper, cadmium, chromium, nickel, lead) and some biomarkers of oxidative stress (malondialdehyde, glutathione-S-transferase, glutathione peroxidase, catalase, superoxide dismutase, myeloperoxidase and reduced glutathione) in Clarias gariepinus (350-400g) from the river using standard methods. Clarias gariepinus from a clean fish farm in the same geographical location as the reference site (Ilesannmi fishery) was used as a control. Water samples from both sites were also analysed for some physicochemical parameters, heavy metals, and bacterial contamination. Our findings show a significant increase in malondialdehyde level (index of lipid peroxidation) as well as alterations in antioxidant status in the organs of Clarias gariepinus from Araromi River compared with control. A significant increase in bacterial contaminants, heavy metal pollutants, and particulate matter deposits were also observed in the water sample from Araromi River compared with control. In conclusion, high levels of indicators of environmental pollution observed in the water sample from Araromi River coupled with induction of oxidative stress in Clarias gariepinus from the river show that Araromi River is polluted; therefore, consumption of fishes and other aquatic organisms from the river may be unsafe for the people in that community.

Keywords: Araromi River, Clarias gariepinus, environmental pollution, heavy metals, oxidative stress

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Authors: Marcelo Araujo da Nóbrega, Ariel Moura Vilas Boas

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This study aims to characterize the physicochemical aspects of the soils of southeastern Chapada Diamantina - Bahia related to the phytophysiognomies of this area, rupestrian field, small savanna (savanna fields), small dense savanna (savanna fields), savanna (Cerrado), dry thorny forest (Caatinga), dry thorny forest/savanna, scrub (Carrasco - ecotone), forest island (seasonal semi-deciduous forest - Capão) and seasonal semi-deciduous forest. To achieve the research objective, soil samples were collected in each plant formation and analyzed in the soil laboratory of ESALQ - USP in order to identify soil fertility through the determination of pH, organic matter, phosphorus, potassium, calcium, magnesium, potential acidity, sum of bases, cation exchange capacity and base saturation. The composition of soil particles was also checked; that is, the texture, step made in the terrestrial ecosystems laboratory of the Department of Ecology of USP and in the soil laboratory of ESALQ. Another important factor also studied was to show the variations in the vegetation cover in the region as a function of soil moisture in the different existing physiographic environments. Another study carried out was a comparison between the average soil moisture data with precipitation data from three locations with very different phytophysiognomies. The soils found in this part of Bahia can be classified into 5 classes, with a predominance of oxisols. All of these classes have a great diversity of physical and chemical properties, as can be seen in photographs and in particle size and fertility analyzes. The deepest soils are located in the Central Pediplano of Chapada Diamantina where the dirty field, the clean field, the executioner and the semideciduous seasonal forest (Capão) are located, and the shallower soils were found in the rupestrian field, dry thorny forest, and savanna fields, the latter located on a hillside. As for the variations in water in the region's soil, the data indicate that there were large spatial variations in humidity in both the rainy and dry periods.

Keywords: Bahia, Brazil, chapada diamantina, phytophysiognomies, soils

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Authors: C. D’Urso, L. Frusteri, M. Samperi, G. Leonardi

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Solid metal halides are used as active cathode ingredients in the case of Na-NiCl2 batteries that require a fused secondary electrolyte, sodium tetrachloraluminate (NaAlCl4), to facilitate the movement of the Na+ ion into the cathode. The sodium-nickel chloride (Na - NiCl2) battery has been extensively investigated as a promising system for large-scale energy storage applications. The growth of Ni and NaCl particles in the cathodes is one of the most important factors that degrade the performance of the Na-NiCl2 battery. The larger the particles of active ingredients contained in the cathode, the smaller the active surface available for the electrochemical reaction. Therefore, the growth of Ni and NaCl particles can lead to an increase in cell polarization resulting from the reduced active area. A higher current density, a higher state of charge (SOC) at the end of the charge (EOC) and a lower Ni / NaCl ratio are the main parameters that result in the rapid growth of Ni particles. In light of these problems, cathode and chemistry Nano-materials with recognized and well-documented electrochemical functions have been studied and manufactured to simultaneously improve battery performance and develop less expensive and more performing, sustainable and environmentally friendly materials. Starting from the well-known cathodic material (Na-NiCl2), the new electrolytic materials have been prepared on the replacement of nickel with iron (10-90%substitution of Nichel with Iron), to obtain a new material with potential advantages compared to current battery technologies; for example,, (1) lower cost of cathode material compared to state of the art as well as (2) choices of cheaper materials (stainless steels could be used for cell components, including cathode current collectors and cell housings). The study on the particle size of the cathode and the physicochemical characterization of the cathode was carried out in the test cell using, where possible, the GITT method (galvanostatic technique of intermittent titration). Furthermore, the impact of temperature on the different cathode compositions of the positive electrode was studied. Especially the optimum operating temperature is an important parameter of the active material.

Keywords: critical raw materials, energy storage, sodium metal halide, battery

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Authors: Endris Yibru Hanurry, Wei-Hsin Hsu, Hsieh-Chih Tsai

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In recent years, the discovery of small interfering RNAs (siRNAs) has got great attention for the treatment of cancer and other diseases. However, the therapeutic efficacy of siRNAs has been faced with many drawbacks because of short half-life in blood circulation, poor membrane penetration, weak endosomal escape and inadequate release into the cytosol. To overcome these drawbacks, we designed a non-viral vector by conjugating polyamidoamine generation 4.5 dendrimer (PDG4.5) with diethylenetriamine (DETA)- and tetraethylenepentamine (TEPA) followed by binding with siRNA to form polyplexes through electrostatic interaction. The result of 1H nuclear magnetic resonance (NMR), 13C NMR, correlation spectroscopy, heteronuclear single–quantum correlation spectroscopy, and Fourier transform infrared spectroscopy confirmed the successful conjugation of DETA and TEPA with PDG4.5. Then, the size, surface charge, morphology, binding ability, stability, release assay, toxicity and cellular internalization were analyzed to explore the physicochemical and biological properties of PDG4.5-DETA and PDG4.5-TEPA polyplexes at specific N/P ratios. The polyplexes (N/P = 8) exhibited spherical nanosized (125 and 85 nm) particles with optimum surface charge (13 and 26 mV), showed strong siRNA binding ability, protected the siRNA against enzyme digestion and accepted biocompatibility to the HeLa cells. Qualitatively, the fluorescence microscopy image revealed the delocalization (Manders’ coefficient 0.63 and 0.53 for PDG4.5-DETA and PDG4.5-TEPA, respectively) of polyplexes and the translocation of the siRNA throughout the cytosol to show a decent cellular internalization and intracellular biodistribution of polyplexes in HeLa cells. Quantitatively, the flow cytometry result indicated that a significant (P < 0.05) amount of siRNA was internalized by cells treated with PDG4.5-DETA (68.5%) and PDG4.5-TEPA (73%) polyplexes. Generally, PDG4.5-DETA and PDG4.5-TEPA were ideal nanocarriers of siRNA in vitro and might be used as promising candidates for in vivo study and future pharmaceutical applications.

Keywords: non-viral carrier, oligoalkylamine, poly(amidoamine) dendrimer, polyplexes, siRNA

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Authors: Franca De Sarno, Alfonso Maria Ponsiglione, Enza Torino

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Recent advances in diagnostic imaging technology have significantly contributed to a better understanding of specific changes associated with diseases progression. Among different imaging modalities, Magnetic Resonance Imaging (MRI) represents a noninvasive medical diagnostic technique, which shows low sensitivity and long acquisition time and it can discriminate between healthy and diseased tissues by providing 3D data. In order to improve the enhancement of MRI signals, some imaging exams require intravenous administration of contrast agents (CAs). Recently, emerging research reports a progressive deposition of these drugs, in particular, gadolinium-based contrast agents (GBCAs), in the body many years after multiple MRI scans. These discoveries confirm the need to have a biocompatible system able to boost a clinical relevant Gd-chelate. To this aim, several approaches based on engineered nanostructures have been proposed to overcome the common limitations of conventional CAs, such as the insufficient signal-to-noise ratios due to relaxivity and poor safety profile. In particular, nanocarriers, labeling or loading with CAs, capable of carrying high payloads of CAs have been developed. Currently, there’s no a comprehensive understanding of the thermodynamic contributions enable of boosting the efficacy of conventional CAs by using biopolymers matrix. Thus, considering the importance of MRI in diagnosing diseases, here it is reported a successful example of the next generation of these drugs where the commercial gadolinium chelate is incorporate into a biopolymer nanostructure, formed by cross-linked hyaluronic acid (HA), with improved relaxation properties. In addition, they are highlighted the basic principles ruling biopolymer-CA interactions in the perspective of their influence on the relaxometric properties of the CA by adopting a multidisciplinary experimental approach. On the basis of these discoveries, it is clear that the main point consists in increasing the rigidification of readily-available Gd-CAs within the biopolymer matrix by controlling the water dynamics, the physicochemical interactions, and the polymer conformations. In the end, the acquired knowledge about polymer-CA systems has been applied to develop of Gd-based HA nanoparticles with enhanced relaxometric properties.

Keywords: biopolymers, MRI, nanoparticles, contrast agent

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Authors: I. A. Yola

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Impact of poultry dropping, cow dung and rumen content on utilization and proximate composition of Oreochromis niliticus, Clarias gariepinus and Cyprinus capio in a polyculture system were studied. The research was conducted over a period of 52 weeks. Poultry droppings (PD), cow dung (CD) and rumen content (RC) were applied at three levels 30g,60g and 120g/m2/week, 25g,50g and 100g/m2/week and 22g, 44g and 88g/m2/week treatment, respectively. The control only conventional feed with 40% CP without manure application was used. Physicochemical and biological properties measured were higher in manure pond than control. The difference was statistically significant (P < 0.05) between and within treatments with exception of temperature with a combined mean of 27.900C. The water was consistently alkaline with mean values for pH of 6.61, transparency 22.6cm, conductivity 35.00µhos/cm, dissolved oxygen 4.6 mg/l, biological oxygen demand 2.8mg/l, nitrate and phosphates 0.9mg/l and 0.35mg/l, respectively. The three fish species increase in weight with increased manure rate, with a higher value in PD treatment on C. capio record 340g, O. niloticus weighed 310g and C. gariepinus 280g over the experimental period. Fishes fed supplementary diet (control) grew bigger with highest value on C. capio (685g) O. niloticus (620g) and then C. gariepinus (526g). The differences were statistically significant (P < 0.05). The result of whole body proximate analysis indicated that various manures and rates had an irregular pattern on the protein and ash gain per 100g of fish body weight gain. The combined means for whole fish carcass protein, lipids, moisture, ash and gross energy were 11.84, 2.43, 74.63, 3.00 and 109.9 respectively. The notable exceptions were significant (p < 0.05) increases in body fat and gross energy gains in all fish species accompanied by decreases in percentages of moisture as manure rates increased. Survival percentage decreases from 80% to 70%. It is recommended to use poultry dropping as manure/feeds at the rate of 120kg/ha/week for good performances in polyculture.

Keywords: organic manure, Nile tilapia, African mud fish, common carp, proximate composition

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Authors: Owonikoko Abayomi Dele

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Epilepsy is an unresolved disease that needs urgent attention. It is a brain disorder that affects over sixty-five (65) million people around the globe. Despite the availability of commercial anti-epileptic drugs, the war against this unmet condition is yet to be resolved. Most epilepsy patients are resistant to available anti-epileptic medications thus the need for affordable novel therapy against epilepsy is a necessity. Numerous phytochemicals have been reported for their potency, efficacy and safety as therapeutic agents against many diseases. This study investigated 99 isolated phytochemicals from Chasmanthera dependens and Carissa edulis against carbonic anhydrase (ii) drug target. The absorption, distribution, metabolism, excretion and toxicity (ADMET) of the isolated compounds were examined using admet SAR-2 web server while Swiss ADME was used to analyze the oral bioavailability, drug-likeness and lead-likeness properties of the selected leads. PASS web server was used to predict the biological activities of selected leads while other important physicochemical properties and interactions of the selected leads with the active site of the target after successful molecular docking simulation with the pyrx virtual screening tool were also examined. The results of these study identified seven lead compounds; C49- alpha-carissanol (-7.6 kcal/mol), C13- Catechin (-7.4 kcal/mol), C45- Salicin (-7.4 kcal/mol), C6- Bisnorargemonine (-7.3 kcal/mol), C36- Pallidine (-7.1 kcal/mol), S4- Lacosamide (-7.1 kcal/mol), and S7- Acetazolamide (-6.4 kcal/mol) for CA II (3HS4 receptor). These leads compounds are probable inhibitors of this drug target due to the observed good binding affinities and favourable interactions with the active site of the drug target, excellent ADMET profiles, PASS Properties, drug-likeness, lead-likeness and oral bioavailability properties. The identified leads have better binding energies as compared to the binding energies of the two standards. Thus, seven identified lead compounds can be developed further towards the development of new anti-epileptic medications.

Keywords: drug-likeness, phytochemicals, carbonic anhydrases, metalloeazymes, active site, ADMET

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Authors: Nitin Rajan, Kashif Shakeel, Shashank Tiwari, Shachan Sagar

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Background: - Aegle Marmelos (Bael) leaf extract is taken twice daily to treat ophthalmia, ulcers, and intestinal worms, among other ailments. Poultice made from bael leaf is used in the treatment of eye conditions. The leaf juice has a variety of therapeutic applications, with the most notable being the treatment of diabetes. Fenugreek is used to cure red spots around the eyes, as well as to soften the throat and chest and to give relief from coughing. The use of this plant in the form of infusion, powder, pomade, and decoction has been extremely popular in Iranian traditional medicine. The plant may be used to wash one's vaginal linings. This plant is used as an emollient in the lack of appetite, treatment of pellagra, and gastrointestinal problems, as well as a general tonic. Calendula officinalis leaves are used to treat varicose veins on the outside of the body by infusing them. In Europe, the leaves are diaphoretic and resolvent in nature, while the blooms are employed as an emmenagogue and antispasmodic stimulant in Canada and the United States. The flowers were decocted and served as a posset drink when smallpox and measles were common in England, and the fresh juice was used to treat jaundice. Objective: - This study is done to compare the physicochemical parameter of the alcoholic extract of the leaves of Aegle Marmelos, Calendula Officinalis, and Fenugreek. Materials and Methods: Extraction and Isolation of Aegle Marmelos, Calendula Officinalis, Fenugreek, were done. Preliminary phytochemical study for alkaloids, cardiac glycosides, flavonoids, glycosides, phenols, resins, saponins, steroids, tannins, terpenoids of the extract was done individual by using the standard procedure. Result: - The phytochemical screening of Aegle Marmelos, Calendula Officinalis, and Fenugreek shows the presence of alkaloids, carbohydrates, total phenolics, total flavonoids, tannins, saponins gum. Conclusion: - In this study, we have found that crude aqueous and organic solvent extracts of Aegle Marmelos, Calendula Officinalis, and Fenugreek leaves contain some important bioactive compounds and it justifies their use in the traditional medicines for the treatment of different diseases.

Keywords: Aegle Marmelos, Calendula Officinalis, Fenugreek, physiochemical parameter

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Authors: Anatoly A. Kuznetsov, Pavel G. Berezhko, Sergey M. Kunavin, Eugeny V. Zhilkin, Maxim V. Tsarev, Vyacheslav V. Yaroshenko, Valery V. Mokrushin, Olga Y. Yunchina, Sergey A. Mityashin

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The acoustic emission is caused by short-time propagation of elastic waves that are generated as a result of quick energy release from sources localized inside some material. In particular, the acoustic emission phenomenon lies in the generation of acoustic waves resulted from the reconstruction of material internal structures. This phenomenon is observed at various physicochemical transformations, in particular, at those accompanying hydrogenation processes of metals or intermetallic compounds that make it possible to study parameters of these transformations through recording and analyzing the acoustic signals. It has been known that at the interaction between metals or inter metallides with hydrogen the most intensive acoustic signals are generated as a result of cracking or crumbling of an initial compact powder sample as a result of the change of material crystal structure under hydrogenation. This work is dedicated to the study into changes occurring in metallic titanium samples at their interaction with hydrogen and followed by acoustic emission signals. In this work the subjects for investigation were specimens of metallic titanium in two various initial forms: titanium sponge and fine titanium powder made of this sponge. The kinetic of the interaction of these materials with hydrogen, the acoustic emission signals accompanying hydrogenation processes and the structure of the materials before and after hydrogenation were investigated. It was determined that in both cases interaction of metallic titanium and hydrogen is followed by acoustic emission signals of high amplitude generated on reaching some certain value of the atomic ratio [H]/[Ti] in a solid phase because of metal cracking at a macrolevel. The typical sizes of the cracks are comparable with particle sizes of hydrogenated specimens. The reasons for cracking are internal stresses initiated in a sample due to the increasing volume of a solid phase as a result of changes in a material crystal lattice under hydrogenation. When the titanium powder is used, the atomic ratio [H]/[Ti] in a solid phase corresponding to the maximum amplitude of an acoustic emission signal are, as a rule, higher than when titanium sponge is used.

Keywords: acoustic emission signal, cracking, hydrogenation, titanium specimen

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Authors: Włodzimierz Lewandowski, Renata Świsłocka, Aleksandra Golonko, Grzegorz Świderski, Monika Kalinowska

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Caffeic acid (3,4-dihydroxycinnamic) is distributed in a free form or as ester conjugates in many fruits, vegetables and seasonings including plants used for medical purpose. Caffeic acid is present in propolis – a substance with exceptional healing properties used in natural medicine since ancient times. The antioxidant, antibacterial, antiinflammatory and anticarcinogenic properties of caffeic acid are widely described in the literature. The biological activity of chemical compounds can be modified by the synthesis of their derivatives or metal complexes. The structure of the compounds determines their biological properties. This work is a continuation of the broader topic concerning the investigation of the correlation between the electronic charge distribution and biological (anticancer and antioxidant) activity of the chosen phenolic acids and their metal complexes. In the framework of this study the synthesis of new metal complexes of sodium, magnesium, aluminium, iron (III) ruthenium (III) and osmium (III) with caffeic acid was performed. The spectroscopic properties of these compounds were studied by means of FT-IR, FT-Raman, UV-Vis, ¹H and ¹³C NMR. The quantum-chemical calculations (at B3LYP/LAN L2DZ level) of caffeic acid and selected complexes were done. Moreover the antioxidant properties of synthesized complexes were studied in relation to selected stable radicals (method of reduction of DPPH and method of reduction of ABTS). On the basis of the differences in the number, intensity and locations of the bands from the IR, Raman, UV/Vis and NMR spectra of caffeic acid and its metal complexes the effect of metal cations on the electronic system of ligand was discussed. The geometry, theoretical spectra and electronic charge distribution were calculated by the use of Gaussian 09 programme. The geometric aromaticity indices (Aj – normalized function of the variance in bond lengths; BAC - bond alternation coefficient; HOMA – harmonic oscillator model of aromaticity and I₆ – Bird’s index) were calculated and the changes in the aromaticity of caffeic acid and its complexes was discussed. This work was financially supported by National Science Centre, Poland, under the research project number 2014/13/B/NZ7/02-352.

Keywords: antioxidant properties, caffeic acid, metal complexes, spectroscopic methods

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Authors: Alexandru-Ion Marinescu

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There exist a plethora of methods in the scientific literature which tackle the well-established task of credit score evaluation. In its most abstract form, a credit scoring algorithm takes as input several credit applicant properties, such as age, marital status, employment status, loan duration, etc. and must output a binary response variable (i.e. “GOOD” or “BAD”) stating whether the client is susceptible to payment return delays. Data imbalance is a common occurrence among financial institution databases, with the majority being classified as “GOOD” clients (clients that respect the loan return calendar) alongside a small percentage of “BAD” clients. But it is the “BAD” clients we are interested in since accurately predicting their behavior is crucial in preventing unwanted loss for loan providers. We add to this whole context the constraint that the algorithm must yield an actual, tractable mathematical formula, which is friendlier towards financial analysts. To this end, we have turned to genetic algorithms and genetic programming, aiming to evolve actual mathematical expressions using specially tailored mutation and crossover operators. As far as data representation is concerned, we employ a very flexible mechanism – LINQ expression trees, readily available in the C# programming language, enabling us to construct executable pieces of code at runtime. As the title implies, they model trees, with intermediate nodes being operators (addition, subtraction, multiplication, division) or mathematical functions (sin, cos, abs, round, etc.) and leaf nodes storing either constants or variables. There is a one-to-one correspondence between the client properties and the formula variables. The mutation and crossover operators work on a flattened version of the tree, obtained via a pre-order traversal. A consequence of our chosen technique is that we can identify and discard client properties which do not take part in the final score evaluation, effectively acting as a dimensionality reduction scheme. We compare ourselves with state of the art approaches, such as support vector machines, Bayesian networks, and extreme learning machines, to name a few. The data sets we benchmark against amount to a total of 8, of which we mention the well-known Australian credit and German credit data sets, and the performance indicators are the following: percentage correctly classified, area under curve, partial Gini index, H-measure, Brier score and Kolmogorov-Smirnov statistic, respectively. Finally, we obtain encouraging results, which, although placing us in the lower half of the hierarchy, drive us to further refine the algorithm.

Keywords: expression trees, financial credit scoring, genetic algorithm, genetic programming, symbolic evolution

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Authors: Mohamed Ahmed, Ezat Korany, Abdelaziz Al Basam, Osama Kasem

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The arid climate, low rate of precipitations and population reflect the increasing of groundwater uses as the main source of water in Saudi Arabia. The Wajid Aquifer System represents a regional groundwater aquifer system along the edge of the crystalline Arabian Shield near the southwestern tip of the Arabian Peninsula. The aquifer extends across the border of Saudi Arabia and Yemen from the Asir –Yemen Highlands to the Rub al Khali Depression and possibly to the Gulf coast (at the southwestern tip). The present work is representing a hydrogeochemical investigation on the Wajid Aquifer System. The studied area is being classified into three zones. The 1st zone is West of Wadi Ad Dawasir (Northern part of the studied area), the 2nd is Najran-Asir Zone (southern part of the studied area), and the 3rd zone is the intermediate -central zone (occupying the central area between the last two zones). The groundwater samples were collected and chemically analyzed for physicochemical properties such as pH, electrical conductivity, total hardness (TH), alkalinity (pH), total dissolved solids (TDS), major ions (Ca2+, Mg2+, Na+, K+, HCO3-, SO42- and Cl-), and trace elements. Some parameters such as sodium adsorption ratio (SAR), soluble sodium percentage (Na%), potential salinity, residual sodium carbonate, Kelly's ratio, permeability index and Gibbs ratio, hydrochemical coefficients, hydrochemical formula, ion dominance, salt combinations and water types were also calculated in order to evaluate the quality of the groundwater resources in the selected areas for different purposes. The distribution of the chemical constituents and their interrelationships are illustrated by different hydrochemical graphs. Groundwater depths and the depth to water were measured to study the effect of discharge on both the water level and the salinity of the studied groundwater wells. A detailed comparison between the three studied zones according to the variations shown by the chemical and field investigations are discussed in detailed within the work.

Keywords: Najran-Asir, Wadi Ad Dawasir, Wajid Aquifer System, effect of discharge

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Authors: P. Slepicka, N. Slepickova Kasalkova, I. Michaljanicova, O. Nedela, Z. Kolska, V. Svorcik

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Polymers exposed to laser or plasma treatment or modified with different wet methods which enable the introduction of nanoparticles or biologically active species, such as amino-acids, may find many applications both as biocompatible or anti-bacterial materials or on the contrary, can be applied for a decrease in the number of cells on the treated surface which opens application in single cell units. For the experiments, two types of materials were chosen, a representative of non-biodegradable polymers, polyethersulphone (PES) and polyhydroxybutyrate (PHB) as biodegradable material. Exposure of solid substrate to laser well below the ablation threshold can lead to formation of various surface structures. The ripples have a period roughly comparable to the wavelength of the incident laser radiation, and their dimensions depend on many factors, such as chemical composition of the polymer substrate, laser wavelength and the angle of incidence. On the contrary, biopolymers may significantly change their surface roughness and thus influence cell compatibility. The focus was on the surface treatment of PES and PHB by pulse excimer KrF laser with wavelength of 248 nm. The changes of physicochemical properties, surface morphology, surface chemistry and ablation of exposed polymers were studied both for PES and PHB. Several analytical methods involving atomic force microscopy, gravimetry, scanning electron microscopy and others were used for the analysis of the treated surface. It was found that the combination of certain input parameters leads not only to the formation of optimal narrow pattern, but to the combination of a ripple and a wrinkle-like structure, which could be an optimal candidate for cell attachment. The interaction of different types of cells and their interactions with the laser exposed surface were studied. It was found that laser treatment contributes as a major factor for wettability/contact angle change. The combination of optimal laser energy and pulse number was used for the construction of a surface with an anti-cellular response. Due to the simple laser treatment, we were able to prepare a biopolymer surface with higher roughness and thus significantly influence the area of growth of different types of cells (U-2 OS cells).

Keywords: cell response, excimer laser, polymer treatment, periodic pattern, surface morphology

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Authors: Longlong Zhang, Xiaohua Zhu, Ping Zhao, Yu Wang

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The construction of mines, railways, highways, water conservancy projects, etc., have formed a large number of high steep slope wounds in China. Under the premise of slope stability and safety, the minimum cost, green and close to natural wound space repair, has become a new problem. Nowadays, in situ element testing and analysis, monitoring, field quantitative factor classification, and assignment evaluation will produce vast amounts of data. Data processing and analysis will inevitably differentiate the morphology, mineral composition, physicochemical properties between rock wounds, by which to dynamically match the appropriate techniques and materials for restoration. In the present research, based on the grid partition of the slope surface, tested the content of the combined oxide of rock mineral (SiO₂, CaO, MgO, Al₂O₃, Fe₃O₄, etc.), and classified and assigned values to the hardness and breakage of rock texture. The data of essential factors are interpolated and normalized in GIS, which formed the differential zoning map of slope space. According to the physical and chemical properties and spatial morphology of rocks in different zones, organic acids (plant waste fruit, fruit residue, etc.), natural mineral powder (zeolite, apatite, kaolin, etc.), water-retaining agent, and plant gum (melon powder) were mixed in different proportions to form rock aging agents. To spray the aging agent with different formulas on the slopes in different sections can affectively age the fresh rock wound, providing convenience for seed implantation, and reducing the transformation of heavy metals in the rocks. Through many practical engineering practices, a dynamic data platform of rock aging agent formula system is formed, which provides materials for the restoration of different slopes. It will also provide a guideline for the mixed-use of various natural materials to solve the complex, non-uniformity ecological restoration problem.

Keywords: data-driven, dynamic state, high steep slope, rock aging agent, wounds

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Authors: Joshua Chima Chizoba, Wisdom Izuchukwu Uzoma, Elizabeth Ifeyiwa Okoyeh

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Water cannot be optimally used and sustained unless the quality is periodically assessed. The study area Umunneochi and environs are located in south eastern part of Nigeria. It stretches geographically from latitudes 50501N to 60000N and longitudes 70201E to 70301. The major geologic formations in the area include the Asu River group, Nkporo Shale, and Ajali Sandstone. The aim of this study is to evaluate the hydrochemical characteristics of surface and ground water sources in parts of Umunneochi and environs in order to establish portability of the water sources for drinking, domestic and irrigation purposes. A total of 15 samples were collected randomly from streams, springs and wells. The samples were analyzed for physicochemical parameters and heavy metals using handheld digital kits, photometer, titration method and Atomic Absorption Spectrophotometer (AAS) following acceptable standards. The obtained analytical data were interpreted, and results were compared with World Health Organization (WHO) standard. The concentration of pH, SO42-and Cl- range from 5.81 mg/l – 6.07 mg/l, 41.93 mg/l – 142.95 mg/l and 20.00 mg/l – 111 mg/l respectively, while Pb and Zn revealed a relative low mean concentration of 0.14 mg/l and 0.40 mg/l, which are all within (WHO) permissible limits except pH. About 27% of the samples are moderately hard. This is attributed to the mining activities in the areas. The abundance of cations and anions in the area are in the order of K+>Na+>Mg2+>Ca2+ and SO4->Cl->HCO3->NO3-, respectively. Chloride, bicarbonate, and nitrate are all within the permissible limits. 13.33% of the total samples contain Sulphate above the standard permissible limits. The values of calculated Water Quality Index (WQI) are less than 50 indicating excellent water. The predominant water-type in the study area is Na-Cl water type and mixed Ca-Mg-Cl water type based on the sample plots on the Piper diagram. The Sodium Absorption Ratio (SAR) calculations showed excellent water for consumption and also good water for irrigation purpose with low sodium and alkalinity ratio respectively. Government water projects are recommended in the area for sustainable domestic and agricultural water supply to ease the stress of water supply problems.

Keywords: groundwater, hydrochemical, physichochemical, water-type, sodium adsorption ratio

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Authors: Lenuta Kloetzer, Alexandra C. Blaga, Dan Cascaval, Alexandra Tucaliuc, Anca I. Galaction

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Rosmarinic acid, an ester of caffeic acid and 3-(3,4-dihydroxyphenyl) lactic acid, is considered a valuable compound for the pharmaceutical and cosmetic industries due to its antimicrobial, antioxidant, antiviral, anti-allergic, and anti-inflammatory effects. It can be obtained by extraction from vegetable or animal materials, by chemical synthesis and biosynthesis. Indifferent of the method used for rosmarinic acid production, the separation and purification process implies high amount of raw materials and laborious stages leading to high cost for and limitations of the separation technology. This study focused on separation of rosmarinic acid by synergic reactive extraction with a mixture of two extractants, one acidic (acid di-(2ethylhexyl) phosphoric acid, D2EHPA) and one with basic character (Amberlite LA-2). The studies were performed in experimental equipment consisting of an extraction column where the phases’ mixing was made by mean of a perforated disk with 45 mm diameter and 20% free section, maintained at the initial contact interface between the aqueous and organic phases. The vibrations had a frequency of 50 s⁻¹ and 5 mm amplitude. The extraction was carried out in two solvents with different dielectric constants (n-heptane and dichloromethane) in which the extractants mixture of varying concentration was dissolved. The pH-value of initial aqueous solution was varied between 1 and 7. The efficiency of the studied extraction systems was quantified by distribution and synergic coefficients. For calculating these parameters, the rosmarinic acid concentration in the initial aqueous solution and in the raffinate have been measured by HPLC. The influences of extractants concentrations and solvent polarity on the efficiency of rosmarinic acid separation by synergic extraction with a mixture of Amberlite LA-2 and D2EHPA have been analyzed. In the reactive extraction system with a constant concentration of Amberlite LA-2 in the organic phase, the increase of D2EHPA concentration leads to decrease of the synergic coefficient. This is because the increase of D2EHPA concentration prevents the formation of amine adducts and, consequently, affects the hydrophobicity of the interfacial complex with rosmarinic acid. For these reasons, the diminution of synergic coefficient is more important for dichloromethane. By maintaining a constant value of D2EHPA concentration and increasing the concentration of Amberlite LA-2, the synergic coefficient could become higher than 1, its highest values being reached for n-heptane. Depending on the solvent polarity and D2EHPA amount in the solvent phase, the synergic effect is observed for Amberlite LA-2 concentrations over 20 g/l dissolved in n-heptane. Thus, by increasing the concentration of D2EHPA from 5 to 40 g/l, the minimum concentration value of Amberlite LA-2 corresponding to synergism increases from 20 to 40 g/l for the solvent with lower polarity, namely, n-heptane, while there is no synergic effect recorded for dichloromethane. By analysing the influences of the main factors (organic phase polarity, extractant concentration in the mixture) on the efficiency of synergic extraction of rosmarinic acid, the most important synergic effect was found to correspond to the extractants mixture containing 5 g/l D2EHPA and 40 g/l Amberlite LA-2 dissolved in n-heptane.

Keywords: Amberlite LA-2, di(2-ethylhexyl) phosphoric acid, rosmarinic acid, synergic effect

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Authors: Maria Luisa de la Torre, Javier Aroba, Jose Miguel Davila, Aguasanta M. Sarmiento

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Steel is one of the most widely used materials in polymetallic sulfide mining installations. One of the main problems suffered by these facilities is the economic losses due to the corrosion of this material, which is accelerated and aggravated by the contact with acid waters generated in these mines when sulfides come into contact with oxygen and water. This generation of acidic water, in turn, is accelerated by the presence of acidophilic bacteria. In order to gain a more detailed understanding of this corrosion process and the interaction between steel and acidic water, a laboratory experiment was carried out in which carbon steel plates were introduced into four different solutions for 27 days: distilled water (BK), which tried to assimilate the effect produced by rain on this material, an acid solution from a mine with a high Fe2+/Fe3+ (PO) content, another acid solution of water from another mine with a high Fe3+/Fe2+ (PH) content and, finally, one that reproduced the acid mine water with a high Fe2+/Fe3+ content but in which there were no bacteria (ST). Every 24 hours, physicochemical parameters were measured, and water samples were taken to carry out an analysis of the dissolved elements. The results of these measurements were processed using an explainable AI model based on fuzzy logic. It could be seen that, in all cases, there was an increase in pH, as well as in the concentrations of Fe and, in particular, Fe(II), as a consequence of the oxidation of the steel plates. Proportionally, the increase in Fe concentration was higher in PO and ST than in PH because Fe precipitates were produced in the latter. The rise of Fe(II) was proportionally much higher in PH, especially in the first hours of exposure, because it started from a lower initial concentration of this ion. Although to a lesser extent than in PH, the greater increase in Fe(II) also occurred faster in PO than in ST, a consequence of the action of the catalytic bacteria. On the other hand, Cu concentrations decreased throughout the experiment (with the exception of distilled water, which initially had no Cu, as a result of an electrochemical process that generates a precipitation of Cu together with Fe hydroxides. This decrease is lower in PH because the high total acidity keeps it in solution for a longer time. With the application of an artificial intelligence tool, it has been possible to evaluate the effects of steel corrosion in mining environments, corroborating and extending what was obtained by means of classical statistics.

Keywords: acid mine drainage, artificial intelligence, carbon steel, corrosion, fuzzy logic

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Authors: Birgul Hizlar, Sibel Karakaya

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Nowadays, consumers are more and more aware of the benefits beyond basic nutrition provided by food and food compounds. Between these, carotenoids have been demonstrated to exhibit multiple health benefits (for example, some types of cancer, cardiovascular diseases, eye disorders, among others). However, carotenoid bioaccessibility and bioavailability is generally rather low due to their specific localization in plant tissue and lipophilic nature. This situation is worldwide issue, since both developed and developing countries have their interest and benefits in increasing the uptake of carotenoids from the human diet. Recently, a new class of foods designed to improve the bioaccessibility/bioavailability of orally administered bioactive compounds is introduced: excipient foods. Excipient foods are specially designed foods which are prepared depending on the physicochemical properties of target bioactive compounds and increasing the bioavailability or bioaccessibility of bioactive compound. In this study, effects of food matrix (greating, boiling and mashing) and different excipient foods (olive oil, lemon juice, whey curd and dried artichoke leaf powder) on bioaccessibility of β-carotene in carrot were investigated by means of simulating in vitro gastrointestinal (GI) digestion. β-carotene contents of grated, boiled and mashed (after boiling process) carrots were 79.28, 147.63 and 151.19 μg/g respectively. No significant differences among boiled and mashed samples indicated that mashing process had no effect on the release of β-carotene from the food matrix (p > 0.05). On the contrary, mashing causes significant increase in the β-carotene bioaccessibility (p < 0.05). The highest β-carotene content was found in the mashed carrots incorporated with olive oil and lemon juice (C2). However, no significant differences between that sample and C1 (mashed carrot with lemon juice, olive oil, dried artichoke leaf powder), C3 (mashed carrot with addition of olive oil, lemon juice, whey curd) and). Similarly, the highest β-carotene bioaccessibility (50.26%) was found mashed C3 sample (p < 0.05). The increase in the bioaccessibility was approximately 5 fold and 50 fold when compared to grated and mashed samples containing olive oil, lemon juice and whey curd. The results demonstrate that both, food matrix and excipient foods, are able to increase the bioaccessibility of β-carotene.

Keywords: bioaccessibility, carotenoids, carrot, β-carotene

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Authors: Rinku Dhanker, Suman Chaudhary, Tanvi Bhatia, Sneh Goyal

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Municipal Solid Waste (MSW), being a rich source of organic materials, can be used for agricultural applications as an important source of nutrients for soil and plants. This is also an alternative beneficial management practice for MSW generated in developing countries. In the present study, MSW treated soil samples from last four to six years at farmer’s field in Rohtak and Gurgaon states (Haryana, India) were collected. The samples were analyzed for all-important agricultural parameters and compared with the control untreated soil samples. The treated soil at farmer’s field showed increase in total N by 48 to 68%, P by 45.7 to 51.3%, and K by 60 to 67% compared to untreated soil samples. Application of sewage sludge at different sites led to increase in microbial biomass C by 60 to 68% compared to untreated soil. There was significant increase in total Cu, Cr, Ni, Fe, Pb, and Zn in all sewage sludge amended soil samples; however, concentration of all the metals were still below the current permitted (EU) limits. To study the adverse effect of heavy metals accumulation on various soil microbial activities, the sewage sludge samples (from wastewater treatment plant at Gurgaon) were artificially contaminated with heavy metal concentration above the EU limits. They were then applied to soil samples with different rates (0.5 to 4.0%) and incubated for 90 days under laboratory conditions. The samples were drawn at different intervals and analyzed for various parameters like pH, EC, total N, P, K, microbial biomass C, carbon mineralization, and diethylenetriaminepentaacetic acid (DTPA) exactable heavy metals. The results were compared to the uncontaminated sewage sludge. The increasing level of sewage sludge from 0.5 to 4% led to build of organic C and total N, P and K content at the early stages of incubation. But, organic C was decreased after 90 days because of decomposition of organic matter. Biomass production was significantly increased in both contaminated and uncontaminated sewage soil samples, but also led to slight increases in metal accumulation and their bioavailability in soil. The maximum metal concentrations were found in treatment with 4% of contaminated sewage sludge amendment.

Keywords: heavy metal, municipal sewage sludge, sustainable agriculture, soil fertility and quality

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Authors: A. Ghribi, M. Bagane

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The discharge of dye in industrial effluents is of great concern because their presence and accumulation have a toxic or carcinogenic effect on living species. The removals of such compounds at such low levels are a difficult problem. Physicochemical technique such as coagulation, flocculation, ozonation, reverse osmosis and adsorption on activated carbon, manganese oxide, silica gel and clay are among the methods employed. The adsorption process is an effective and attractive proposition for the treatment of dye contaminated wastewater. Activated carbon adsorption in fixed beds is a very common technology in the treatment of water and especially in processes of decolouration. However, it is expensive and the powdered one is difficult to be separated from aquatic system when it becomes exhausted or the effluent reaches the maximum allowable discharge level. The regeneration of exhausted activated carbon by chemical and thermal procedure is also expensive and results in loss of the sorbent. Dye molecules also have very high affinity for clay surfaces and are readily adsorbed when added to clay suspension. The elimination of the organic dye by clay was studied by serval researchers. The focus of this research was to evaluate the adsorption potential of the raw clay in removing congo red from aqueous solutions using a laboratory fixed-bed column. The continuous sorption process was conducted in this study in order to simulate industrial conditions. The effect of process parameters, such as inlet flow rate, adsorbent bed height and initial adsorbate concentration on the shape of breakthrough curves was investigated. A glass column with an internal diameter of 1.5 cm and height of 30 cm was used as a fixed-bed column. The pH of feed solution was set at 7.Experiments were carried out at different bed heights (5-20 cm), influent flow rates (1.6- 8 mL/min) and influent congo red concentrations (10-50 mg/L). The obtained results showed that the adsorption capacity increases with the bed depth and the initial concentration and it decreases at higher flow rate. The column regeneration was possible for four adsorption–desorption cycles. The clay column study states the value of the excellent adsorption capacity for the removal of congo red from aqueous solution. Uptake of congo red through a fixed-bed column was dependent on the bed depth, influent congo red concentration and flow rate.

Keywords: adsorption, breakthrough curve, clay, congo red, fixed bed column, regeneration

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Authors: Richa Dhingra, Monika, Manav Malhotra, Tilak Raj Bhardwaj, Neelima Dhingra

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5-Alpha-reductases (5AR), a membrane bound, NADPH dependent enzyme and convert male hormone testosterone (T) into more potent androgen dihydrotestosterone (DHT). DHT is the required for the development and function of male sex organs, but its overproduction has been found to be associated with physiological conditions like Benign Prostatic Hyperplasia (BPH). Thus the inhibition of 5ARs could be a key target for the treatment of BPH. In present study, 2D and 3D Quantitative Structure Activity Relationship (QSAR) pharmacophore models have been generated for 5AR based on known inhibitory concentration (IC₅₀) values with extensive validations. The four featured 2D pharmacophore based PLS model correlated the topological interactions (–OH group connected with one single bond) (SsOHE-index); semi-empirical (Quadrupole2) and physicochemical descriptors (Mol. wt, Bromines Count, Chlorines Count) with 5AR inhibitory activity, and has the highest correlation coefficient (r² = 0.98, q² =0.84; F = 57.87, pred r² = 0.88). Internal and external validation was carried out using test and proposed set of compounds. The contribution plot of electrostatic field effects and steric interactions generated by 3D-QSAR showed interesting results in terms of internal and external predictability. The well validated 2D Partial Least Squares (PLS) and 3D k-nearest neighbour (kNN) models were used to search novel 5AR inhibitors with different chemical scaffold. To gain more insights into the molecular mechanism of action of these steroidal derivatives, molecular docking and in silico absorption, distribution, metabolism, and excretion (ADME) studies were also performed. Studies have revealed the hydrophobic and hydrogen bonding of the ligand with residues Alanine (ALA) 63A, Threonine (THR) 60A, and Arginine (ARG) 456A of 4AT0 protein at the hinge region. The results of QSAR, molecular docking, in silico ADME studies provide guideline and mechanistic scope for the identification of more potent 5-Alpha-reductase inhibitors (5ARI).

Keywords: 5α-reductase inhibitor, benign prostatic hyperplasia, ligands, molecular docking, QSAR

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Authors: Ghulam Abbas Shah, Maqsood Sadiq, Ahsan Yasin

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Massive global plastic production, combined with poor degradation and recycling, leads to significant environmental pollution from microplastics, whose effects on plants in the soil remain understudied. Besides, effective mitigation strategies and their impact on ammonia (NH₃) emissions under varying fertilizer management practices remains sketchy. Therefore, the objectives of the study were (i) to determine the impact of organic fertilizers on the toxicity of microplastics in sorghum and physicochemical characteristics of microplastics-contaminated soil and (ii) to assess the impacts of these fertilizers on NH₃ emissions from this soil. A field experiment was conducted using sorghum as a test crop. Treatments were: (i) Control (C), (ii) Microplastics (MP), (iii) Inorganic fertilizer (IF), (iv) MPIF, (v) Farmyard manure (FM), (vi) MPFM, (vii) Biochar (BC), and (viii) MPBC, arranged in a randomized complete block design (RCBD) with three replicates. Microplastics of polyvinyl chloride (PVC) were applied at a rate of 1.5 tons ha-¹, and all fertilizers were applied at the recommended dose of 90 kg N ha-¹. Soil sampling was done before sowing and after harvesting the sorghum, with samples analyzed for chemical properties and microbial biomass. Crop growth and yield attributes were measured. In a parallel pot experiment, NH₃ emissions were measured using passive flux samplers over 72 hours following the application of treatments similar to those used in the field experiment. Application of MPFM, MPBC and MPIF reduced soil mineral nitrogen by 8, 20 and 38% compared to their sole treatments, respectively. Microbial biomass carbon (MBC) was reduced by 19, 25 and 59% in MPIF, MPBC and MPFM as compared to their sole application, respectively. Similarly, the respective reduction in microbial biomass nitrogen (MBN) was 10, 27 and 66%. The toxicity of microplastics was mitigated by MPFM and MPBC, each with only a 5% reduction in grain yield of sorghum relative to their sole treatments. The differences in nitrogen uptake between BC vs. MPBC, FM vs. MPFM, and IF vs. MPIF were 8, 10, and 12 kg N ha-¹, respectively, indicating that organic fertilizers mitigate microplastic toxicity in the soil. NH₃ emission was reduced by 5, 11 and 20% after application of MPFM, MPBC and MPIF than their sole treatments, respectively. The study concludes that organic fertilizers such as FM and BC can effectively mitigate the toxicity of microplastics in soil, leading to improved crop growth and yield.

Keywords: microplastics, soil characteristics, crop n uptake, biochar, NH₃ emissions

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Authors: Olusola Omolola Olafuyi, Michael Coleman, Raj Kumar Singh Badhan

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Introduction: Malaria in pregnancy has morbidity and mortality implication on both mother and unborn child. Piperaquine (PQ) based antimalarial treatment is emerging as a choice antimalarial for pregnant women in the face of resistance to current antimalarial treatment recommendation in pregnancy. Physiological and biochemical changes in pregnant women may affect the pharmacokinetics of the antimalarial drug in these. In malaria endemic regions other infectious diseases like HIV/AIDs are prevalent. Pregnant women who are co-infected with malaria and HIV/AID are at even more greater risk of death not only due to complications of the diseases but also due to drug-drug interactions (DDIs) between antimalarials (AMT) and antiretroviral (ARVs). In this study, physiologically based pharmacokinetic (PBPK) modelling was used to investigate the effect of physiological and biochemical changes on the impact of ARV mediated DDIs in pregnant women in three countries. Method: A PBPK model for PQ was developed on SimCYP® using published physicochemical and pharmacokinetic data of PQ from literature, this was validated in three customized population groups from Thailand, Sudan and Papua New Guinea with clinical data. Validation of PQ model was also done in presence of interaction with efavirenz (pre-validated on SimCYP®). Different albumin levels and pregnancy stages was simulated in the presence of interaction with standard doses of efavirenz and ritonavir. PQ day 7 concentration of 30ng/ml was used as the efficacy endpoint for PQ treatment.. Results: The median day 7 concentration of PQ remained virtually consistent throughout pregnancy and were satisfactory across the three population groups ranging from 26-34.1ng/ml; this implied the efficacy of PQ throughout pregnancy. DDI interaction with ritonavir and efavirenz resulted in modest effect on the day 7 concentrations of PQ with AUCratio ranging from 0.56-0.8 and 1.64-1.79 for efavirenz and ritonavir respectively over 10-40 gestational weeks, however, a reduction in human serum albumin level reflective of severe malaria resulted in significantly reduced the number of subjects attaining the PQ day 7 concentration in the presence of both DDIs. The model demonstrated that the DDI between PQ and ARV in pregnant women with different malaria severities can alter the pharmacokinetic of PQ.

Keywords: antiretroviral, malaria, piperaquine, pregnancy, physiologically-based pharmacokinetics

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Authors: D. M. Cocârță, I. A. Istrate, C. Streche, D. M. Dumitru

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Soil contamination phenomena are a wide world issue that has received the important attention in the last decades. The main pollutants that have affected soils are especially those resulted from the oil extraction, transport and processing. This paper presents results obtained in the framework of a research project focused on the management of contaminated sites with petroleum products/ REMPET. One of the specific objectives of the REMPET project was to assess the electrochemical treatment (improved with polarity change respect to the typical approach) as a treatment option for the remediation of total petroleum hydrocarbons (TPHs) from contaminated soils. Petroleum hydrocarbon compounds attach to soil components and are difficult to remove and degrade. Electrochemical treatment is a physicochemical treatment that has gained acceptance as an alternative method, for the remediation of organic contaminated soils comparing with the traditional methods as bioremediation and chemical oxidation. This type of treatment need short time and have high removal efficiency, being usually applied in heterogeneous soils with low permeability. During the experimental tests, the following parameters were monitored: pH, redox potential, humidity, current intensity, energy consumption. The electrochemical method was applied in an experimental setup with the next dimensions: 450 mm x 150 mm x 150 mm (L x l x h). The setup length was devised in three electrochemical cells that were connected at two power supplies. The power supplies configuration was provided in such manner that each cell has a cathode and an anode without overlapping. The initial value of TPH concentration in soil was of 1420.28 mg/kg_dw. The remediation method has been applied for only 21 days, when it was already noticed an average removal efficiency of 31 %, with better results in the anode area respect to the cathode one (33% respect to 27%). The energy consumption registered after the development of the experiment was 10.6 kWh for exterior power supply and 16.1 kWh for the interior one. Taking into account that at national level, the most used methods for soil remediation are bioremediation (which needs too much time to be implemented and depends on many factors) and thermal desorption (which involves high costs in order to be implemented), the study of electrochemical treatment will give an alternative to these two methods (and their limitations).

Keywords: electrochemical remediation, pollution, total petroleum hydrocarbons, soil contamination

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Authors: Muhammad Qasim, Dolors Puigjaner, Josep Maria López, Joan Herrero, Carme Olivé, Gerard Fortuny

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Computational modeling of the human pelvis using the finite element (FE) method has become extremely important to understand the mechanics of prostate motion and deformation when transrectal ultrasound (TRUS) guided biopsy is performed. The number of reliable and validated hyperelastic constitutive FE models of the male pelvis region is limited, and given models did not precisely describe the anatomical behavior of pelvis organs, mainly of the prostate and its neoplasms location. The motion and deformation of the prostate during TRUS-guided biopsy makes it difficult to know the location of potential lesions in advance. When using this procedure, practitioners can only provide roughly estimations for the lesions locations. Consequently, multiple biopsy samples are required to target one single lesion. In this study, the whole pelvis model (comprised of the rectum, bladder, pelvic muscles, prostate transitional zone (TZ), and peripheral zone (PZ)) is used for the simulation results. An isotropic hyperelastic approach (Signorini model) was used for all the soft tissues except the vesical muscles. The vesical muscles are assumed to have a linear elastic behavior due to the lack of experimental data to determine the constants involved in hyperelastic models. The tissues and organ geometry is taken from the existing literature for 3D meshes. Then the biomechanical parameters were obtained under different testing techniques described in the literature. The acquired parametric values for uniaxial stress/strain data are used in the Signorini model to see the anatomical behavior of the pelvis model. The five mesh nodes in terms of small prostate lesions are selected prior to biopsy and each lesion’s final position is targeted when TRUS probe force of 30 N is applied at the inside rectum wall. Code_Aster open-source software is used for numerical simulations. Moreover, the overall effects of pelvis organ deformation were demonstrated when TRUS–guided biopsy is induced. The deformation of the prostate and neoplasms displacement showed that the appropriate material properties to organs altered the resulting lesion's migration parametrically. As a result, the distance traveled by these lesions ranged between 3.77 and 9.42 mm. The lesion displacement and organ deformation are compared and analyzed with our previous study in which we used linear elastic properties for all pelvic organs. Furthermore, the visual comparison of axial and sagittal slices are also compared, which is taken for Magnetic Resource Imaging (MRI) and TRUS images with our preliminary study.

Keywords: code-aster, magnetic resonance imaging, neoplasms, transrectal ultrasound, TRUS-guided biopsy

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Authors: Dorith Tavor, Adi Wolfson

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In the past two decades a variety of green solvents have been proposed, including water, ionic liquids, fluorous solvents, and supercritical fluids. However, their implementation in industrial processes is still limited due to their tedious and non-sustainable synthesis, lack of experimental data and familiarity, as well as operational restrictions and high cost. Several years ago we presented, for the first time, the use of glycerol-based solvents as alternative sustainable reaction mediums in both catalytic and non-catalytic organic synthesis. Glycerol is the main by-product from the conversion of oils and fats in oleochemical production. Moreover, in the past decade, its price has substantially decreased due to an increase in supply from the production and use of fatty acid derivatives in the food, cosmetics, and drugs industries and in biofuel synthesis, i.e., biodiesel. The renewable origin, beneficial physicochemical properties and reusability of glycerol-based solvents, enabled improved product yield and selectivity as well as easy product separation and catalyst recycling. Furthermore, their high boiling point and polarity make them perfect candidates for non-conventional heating and mixing techniques such as ultrasound- and microwave-assisted reactions. Finally, in some reactions, such as catalytic transfer-hydrogenation or transesterification, they can also be used simultaneously as both solvent and reactant. In our ongoing efforts to design a viable protocol that will facilitate the acceptance of glycerol and its derivatives as sustainable solvents, pure glycerol and glycerol triacetate (triacetin) as well as various glycerol-triacetin mixtures were tested as sustainable solvents in several representative organic reactions, such as nucleophilic substitution of benzyl chloride to benzyl acetate, Suzuki-Miyaura cross-coupling of iodobenzene and phenylboronic acid, baker’s yeast reduction of ketones, and transfer hydrogenation of olefins. It was found that reaction performance was affected by the glycerol to triacetin ratio, as the solubility of the substrates in the solvent determined product yield. Thereby, employing optimal glycerol to triacetin ratio resulted in maximum product yield. In addition, using glycerol-based solvents enabled easy and successful separation of the products and recycling of the catalysts.

Keywords: glycerol, green chemistry, sustainability, catalysis

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Authors: Sakshi Gupta, Seema Joshi

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Thiosemicarbazones (TSCs) have garnered significant attention in coordination chemistry due to their versatile coordination modes and pharmacological properties. Mixed ligand complexes of TSCs represent a promising area of research, offering enhanced antimicrobial activities compared to their parent compounds. This review provides an overview of the synthesis, characterization, and antimicrobial properties of mixed ligand complexes incorporating thiosemicarbazones. The synthesis of mixed ligand complexes typically involves the reaction of a metal salt with TSC ligands and additional ligands, such as nitrogen- or oxygen-based ligands. Various transition metals, including copper, nickel, and cobalt, have been employed to form mixed ligand complexes with TSCs. Characterization techniques such as spectroscopy, X-ray crystallography, and elemental analysis are commonly utilized to confirm the structures of these complexes. One of the key advantages of mixed ligand complexes is their enhanced antimicrobial activity compared to pure TSC compounds. The synergistic effect between the TSC ligands and additional ligands contributes to increased efficacy, possibly through improved metal-ligand interactions or enhanced membrane permeability. Furthermore, mixed ligand complexes offer the potential for selective targeting of microbial species while minimizing toxicity to mammalian cells. This selectivity arises from the specific interactions between the metal center, TSC ligands, and biological targets within microbial cells. Such targeted antimicrobial activity is crucial for developing effective treatments with minimal side effects. Moreover, the versatility of mixed ligand complexes allows for the design of tailored antimicrobial agents with optimized properties. By varying the metal ion, TSC ligands, and additional ligands, researchers can fine-tune the physicochemical properties and biological activities of these complexes. This tunability opens avenues for the development of novel antimicrobial agents with improved efficacy and reduced resistance. In conclusion, mixed ligand complexes of thiosemicarbazones represent a promising class of compounds with potent antimicrobial activities. Further research in this field holds great potential for the development of novel therapeutic agents to combat microbial infections effectively.

Keywords: metal complex, thiosemicarbazones, mixed ligand, selective targeting, antimicrobial activity

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