Search results for: sulfonic cation exchange resin

Authors: Zhenxiang Zhou

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The triose phosphate utilisation (TPU) limitation to leaf photosynthesis is a biochemical process concerning the sub-foliar carbon sink-source (im)balance, in which photorespiration-associated amino acids exports provide an additional outlet for carbon and increases leaf photosynthetic rate. However, whether this process is regulated by whole-plant sink-source relations and nitrogen budgets remains unclear. We address this question by model analyses of gas-exchange data measured on leaves at three growth stages of rice plants grown at two-nitrogen levels, where three means (leaf-colour modification, adaxial vs abaxial measurements, and panicle pruning) were explored to alter source-sink ratios. Higher specific leaf nitrogen (SLN) resulted in higher rates of TPU and also led to the TPU limitation occurring at a lower intercellular CO2 concentration. Photorespiratory nitrogen assimilation was greater in higher-nitrogen leaves but became smaller in cases associated with yellower-leaf modification, abaxial measurement, or panicle pruning. The feedback inhibition of panicle pruning on rates of TPU was not always observed because panicle pruning blocked nitrogen remobilisation from leaves to grains, and the increased SLN masked the feedback inhibition. The (sub)foliar TPU limitation can be modulated by whole-plant source-sink ratios and nitrogen budgets during rice grain filling, suggesting a close link between sub-foliar and whole-plant sink limitations.

Keywords: triose phosphate utilization, sink limitation, panicle pruning, oryza sativa

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Authors: Lyton Chithambo

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This paper reports the results of an investigation into the extent to which various stakeholder pressures influence voluntary disclosure of greenhouse-gas (GHG) emissions in the United Kingdom (UK). The study, which is grounded on institutional theory, also borrows from the insights of upper echelons theory and examines whether specific managerial (chief executive officer) characteristics explain and moderates various stakeholder pressures in explaining GHG voluntary disclosure. Data were obtained from the 2011 annual and sustainability reports of a sample of 216 UK companies on the FTSE350 index listed on the London Stock Exchange. Generally the results suggest that there is no substantial shareholder and employee pressure on a firm to disclose GHG information but there is significant positive pressure from the market status of a firm with those firms with more market share disclosing more GHG information. Consistent with the predictions of institutional theory, we found evidence that coercive pressure i.e. regulatory pressure and mimetic pressures emanating in some industries notably industrials and consumer services have a significant positive influence on firms’ GHG disclosure decisions. Besides, creditor pressure also had a significant negative relationship with GHG disclosure. While CEO age had a direct negative effect on GHG voluntary disclosure, its moderation effect on stakeholder pressure influence on GHG disclosure was only significant on regulatory pressure. The results have important implications for both policy makers and company boards strategizing to reign in their GHG emissions.

Keywords: greenhouse gases, voluntary disclosure, upper echelons theory, institution theory

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Authors: Iklass Hamaili, Fehdi Chemseddine

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Morphostructural, hydrogeological and hydrochemical approaches were applied in this study to characterize the groundwater system of Hammamet Plain, Eastern part of Algeria and its potential for exploitation. The analysis of the fractures in several Mountains forming the natural boundaries of Hammamet plain, with faults of markedly different sizes and joints measured at 21 stations, demonstrate the presence of two principal directions of fractures (NNW-SSE and NNE-SSW). From a hydrogeological standpoint, these two mountains constitute a unit limited by faults-oriented ENE-WSW, NNW-SSE and NNE-SSW. Specifically, fractures of the latter two directions influence the compartmentalization and the hydrogeological functioning of this unit. According to the degree of fracturing and/or karstification, two basic types of aquiferous behavior have been distinguished: fissured aquifer (Essen Mountain and Troubia Mountain), and porous aquifer (Hammamet basin). After sampling and measurement operations, the quantity of chemical components was determined. Thus, the study of the hydrochemical characteristics of this groundwater shows on Piper’s diagram that the majority of them are mainly HCO₃- and Ca₂+ water types. The ionic speciation and mineral dissolution/precipitation were calculated by PHREEQC package software. The chemical composition of the water is influenced by the dissolution and/or precipitation processes during the water-rock interaction and by the cationic exchange reactions between groundwater and alluvial sediments. The high content of CO₂ in the water samples suggests that they circulate in a geochemical opened system.

Keywords: aquifer, hydrogeology, hydrochemistry, Hammamet, Tebessa, Algeria

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Authors: Hamed Khosravi, Reza Eslami-Farsani

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Increased interest in lightweight and efficient structural components has created the need for selecting materials with improved mechanical properties. To do so, composite materials are being widely used in many applications, due to durability, high strength and modulus, and low weight. Among the various composite structures, grid-stiffened structures are extensively considered in various aerospace and aircraft applications, because of higher specific strength and stiffness, higher impact resistance, superior load-bearing capacity, easy to repair, and excellent energy absorption capability. Although there are a good number of publications on the design aspects and fabrication of grid structures, little systematic work has been reported on their material modification to improve their properties, to our knowledge. Therefore, the aim of this research is to study the reinforcing effect of silica nanoparticles on the flexural properties of epoxy/E-glass isogrid panels under three-point bending test. Samples containing 0, 1, 3, and 5 wt.% of the silica nanoparticles, with 44 and 48 vol.% of the glass fibers in the ribs and skin components respectively, were fabricated by using a manual filament winding method. Ultrasonic and mechanical routes were employed to disperse the nanoparticles within the epoxy resin. To fabricate the ribs, the unidirectional fiber rovings were impregnated with the matrix mixture (epoxy + nanoparticles) and then laid up into the grooves of a silicone mold layer-by-layer. At once, four plies of woven fabrics, after impregnating into the same matrix mixture, were layered on the top of the ribs to produce the skin part. In order to conduct the ultimate curing and to achieve the maximum strength, the samples were tested after 7 days of holding at room temperature. According to load-displacement graphs, the bellow trend was observed for all of the samples when loaded from the skin side; following an initial linear region and reaching a load peak, the curve was abruptly dropped and then showed a typical absorbed energy region. It would be worth mentioning that in these structures, a considerable energy absorption was observed after the primary failure related to the load peak. The results showed that the flexural properties of the nanocomposite samples were always higher than those of the nanoparticle-free sample. The maximum enhancement in flexural maximum load and energy absorption was found to be for the incorporation of 3 wt.% of the nanoparticles. Furthermore, the flexural stiffness was continually increased by increasing the silica loading. In conclusion, this study suggested that the addition of nanoparticles is a promising method to improve the flexural properties of grid-stiffened fibrous composite structures.

Keywords: grid-stiffened composite structures, nanocomposite, three point flexural test , energy absorption

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Authors: Jose Marie E. Ocdenaria, Riceli C. Mendoza

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Culturally, languages meet, merge, share, exchange, appropriate, donate, and divide in and to and from each other. Further, this type of recurrence manifests in East Asian cultures, where language influence diffuses across geographical proximities. Historically, China has notable impacts on Japan’s culture. For instance, Japanese borrowed words from China and their way of reading and writing. This qualitative and descriptive employing contrastive analysis study addressed the true and false cognates of Japanese-Philippine languages and Chinese-Philippine languages. It involved a rich collection of data from various sources like textual pieces of evidence or corpora to gain a deeper understanding of true and false cognates between L1 and L2. Cognates of Japanese-Philippine languages and Chinese-Philippine languages were analyzed contrastively according to orthography, phonology, and semantics. The words presented were the roots; however, derivatives, reduplications, and variants of stress were included when they shed emphases on the comparison. The basis of grouping the cognates was its phonetic-semantic resemblance. Based on the analysis, it revealed that there are words which may have several types of lexical relationship. Further, the study revealed that the Japanese language has more false cognates in the Philippine languages, particularly in Tagalog and Cebuano. On the other hand, there are more true cognates of Chinese in Tagalog. It is the hope of this study to provide a significant contribution to a diverse audience. These include the teachers and learners of foreign languages such as Japanese and Chinese, future researchers and investigators, applied linguists, curricular theorists, community, and publishers.

Keywords: Contrastive Analysis, Japanese, Chinese and Philippine languages, Qualitative and descriptive study, True and False Cognates

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Authors: Cetin Arslan, Senol Tayan

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Social media is one of the most important and effective means of social interaction among people in which they create, share and exchange their ideas via photos, videos or voice messages. Although there are lots of communication tools, social media sites are the most prominent ones that allows the users articulate themselves in a matter of seconds all around the world with almost any expenses and thus, they became very popular and widespread after its emergence. As the usage of social media increases, it becomes an effective instrument in social matters. While it is possible to use social media to emphasize basic human rights and protest some failures of any government as in “Arab Spring”, it is also possible to spread propaganda and misinformation just to cause long lasting insurgency, upheaval, turmoil or disorder as an instrument of intervention to internal affairs and state sovereignty by some hostile groups or countries. It is certain that “social media” has positive effects on democracies letting people have chance to express themselves and to organize, but it is also obvious that the misuse of it, is very common that even a five-minute-long video can cause to wage a campaign against a country. Although it looks anti-democratic, when you consider the catastrophic effects of misuse of social media, it is a kind of area that serious precautions are to be taken without limiting democratic rights while allowing constant and perpetual share but preventing the criminal events. This article begins with the current developments in social media and gives some examples on misuse of it. Second part tries to put emphasize on the legal basis that can prevent criminal activities and the upheavals and insurgencies against state security. Last part makes comparison between democratic countries and international organizations’’ actions against such activities and proposes some further actions that are compatible with democratic norms.

Keywords: democracy, disorder, security, Social Media

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Authors: Asamaporn Puetpaiboon, Sunisa Chatmongkolchart, Nalinee Kovitwanawong, Osaree Akaraborworn

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Traumatic patients with massive bleeding require intensive resuscitation. The actual cost of anesthesia per case has never been clarified, so our study aimed to quantify the direct cost, and cost-to-charge ratio of anesthetic care in traumatic patients with intraoperative massive bleeding. This study was a prospective, observational, cost analysis study, conducted in Prince of Songkla University hospital, Thailand, with traumatic patients, of any mechanisms being recruited. Massive bleeding was defined as estimated blood loss of at least one blood volume in 24 hours, or a half of blood volume in 3 hours. The cost components were identified by the micro-costing method, and valued by the bottom-up approach. The direct cost was divided into 4 categories: the labor cost, the capital cost, the material cost and the cost of drugs. From September 2017 to August 2018, 10 patients with multiple injuries were included. Seven patients had motorcycle accidents, two patients fell from a height and another one was in a minibus accident. Two patients died on the operating table, and another two died within 48 hours. The median Sequential Organ Failure Assessment (SOFA) score was 8. The median intraoperative blood loss was 3,500 ml. The median direct cost, per case, was 250 United States Dollars (2017 exchange rate), and the cost-to-charge ratio was 0.53. In summary, the direct cost was nearly half of the hospital charge, for these traumatic patients with massive bleeding. However, our study did not analyze the indirect cost.

Keywords: cost, cost-to-charge ratio, micro-costing, trauma

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Authors: W. Nootcharin, S. Sujittra, K. Mayuso, K. Kornphimol, M. Rawiwan

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Silver has distinct antibacterial properties and has been used as a component of commercial products with many applications. An increasing number of commercial products cause risks of silver effects for human and environment such as the symptoms of Argyria and the release of silver to the environment. Therefore, the detection of silver in the aquatic environment is important. The colorimetric chemosensor is designed by the basic of ligand interactions with a metal ion, leading to the change of signals for the naked-eyes which are very useful method to this application. Dithizone ligand is considered as one of the effective chelating reagents for metal ions due to its high selectivity and sensitivity of a photochromic reaction for silver as well as the linear backbone of dithizone affords the rotation of various isomeric forms. The present study is focused on the conformation and interaction of silver ion and silver nanoparticles (AgNPs) with dithizone using density functional theory (DFT). The interaction parameters were determined in term of binding energy of complexes and the geometry optimization, frequency of the structures and calculation of binding energies using density functional approaches B3LYP and the 6-31G(d,p) basis set. Moreover, the interaction of silver–dithizone complexes was supported by UV–Vis spectroscopy, FT-IR spectrum that was simulated by using B3LYP/6-31G(d,p) and 1H NMR spectra calculation using B3LYP/6-311+G(2d,p) method compared with the experimental data. The results showed the ion exchange interaction between hydrogen of dithizone and silver atom, with minimized binding energies of silver–dithizone interaction. However, the result of AgNPs in the form of complexes with dithizone. Moreover, the AgNPs-dithizone complexes were confirmed by using transmission electron microscope (TEM). Therefore, the results can be the useful information for determination of complex interaction using the analysis of computer simulations.

Keywords: silver nanoparticles, dithizone, DFT, NMR

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Authors: Ikechi Gilbert

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Oral communication is the transmission of ideas or messages through the speech process. Acquiring competence in this area which, by its volatile nature, is prone to errors and inaccuracies would require the adoption of a well-suited teaching methodology. Efficient oral communication facilitates exchange of ideas and easy accomplishment of day-to-day tasks, by means of a demonstrated mastery of oral expression and the making of fine presentations to audiences or individuals while recognizing verbal signals and body language of others and interpreting them correctly. In Anglophone states such as Nigeria, Ghana, etc., the French language, for instance, is studied as a foreign language, being used majorly in teaching learners who have their own mother tongue different from French. The same applies to Francophone states where English is studied as a foreign language by people whose official language or mother tongue is different from English. The ideal approach would be to teach these languages in these environments through a pedagogical approach that properly takes care of the oral perspective for effective understanding and application by the learners. In this article, we are examining the communicative approach as a methodology for teaching oral communication in a foreign language. This method is a direct response to the communicative needs of the learner involving the use of appropriate materials and teaching techniques that meet those needs. It is also a vivid improvement to the traditional grammatical and audio-visual adaptations. Our contribution will focus on the pedagogical component of oral communication improvement, highlighting its merits and also proposing diverse techniques including aspects of information and communication technology that would assist the second language learner communicate better orally.

Keywords: communication, competence, methodology, pedagogical component

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Authors: E. S. Kozlyakova, A. A. Eliseev, A. V. Moskin, A. Y. Akhrorov, P. S. Berdonosov, V. A. Dolgikh, K. N. Denisova, P. Lemmens, B. Rahaman, S. Das, T. Saha-Dasgupta, A. N. Vasiliev, O. S. Volkova

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Considerable attention has been paid recently to FeTe₂O₅Cl due to reduced dimensionality and frustration in the magnetic subsystem, succession of phase transitions, and multiferroicity. The efforts to grow its selenite sibling resulted in mixed halide compound, Fe(Te₁.₅Se₀.₅)O₅Cl, which was found crystallizing in a new structural type and possessing properties drastically different from those of a parent system. Hereby we report the studies of magnetization M and specific heat Cₚ, combined with Raman spectroscopy and density functional theory calculations in Fe(Te₁.₅Se₀.₅)O₅Cl. Its magnetic subsystem features weakly coupled Fe³⁺ - Fe³⁺ dimers showing the regime of short-range correlations at TM ~ 70 K and long-range order at TN = 22 K. In a magnetically ordered state, sizable spin-orbital interactions lead to a small canting of Fe³⁺ moments. The density functional theory calculations of leading exchange interactions were found in agreement with measurements of thermodynamic properties and Raman spectroscopy. Besides, because of the relatively large magnetic moment of the Fe³⁺ ion, we found that magnetic dipole-dipole interactions contribute significantly to experimentally observed orientation of magnetization easy axis in ac-plane. As a conclusion, we suggest a model of magnetic subsystem in magnetically ordered state of Fe(Te₁.₅Se₀.₅)O₅Cl based on a model of interacting dimers.

Keywords: dipole-dipole interactions, low dimensional magnetism, selenite, spin canting

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Authors: Nada Verdel, Tomaz Rijavec, Albin Pintar, Ales Lapanje

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Objectives: White water circuits of woodfree paper mills contain suspended, dissolved, and colloidal particles, such as cellulose, starch, paper sizings, and dyes. By closing the white water circuits, these particles start to accumulate and affect the production. Due to high amount of organic matter that scavenge radicals and adsorbs onto catalyst surfaces, treatment of white water with photocatalysis is inappropriate. The most suitable approach should be bioaugmentation-assisted bioremediation. Accordingly, objectives were: - to isolate bacteria capable of degrading organic compounds used for the papermaking process - to select the most active bacteria for bioaugmentation. Status: The state-of-the-art of bioaugmentation of pulp and paper mill effluents is mostly based on biodegradation of lignin. Whereas in white water circuits of woodfree paper mills only papermaking compounds are present. As far as one can tell from the literature, the study on degradation activities of bacteria for all possible compounds of the papermaking process is a novelty. Methodology: The main parameters of the selected white water were systematically analyzed during a period of two months. Bacteria were isolated on selective media with particular carbon source. Organic substances used as carbon source either enter white water circuits as base paper or as recycled broke. The screening of bacterial activities for starch, cellulose, latex, polyvinyl alcohol, alkyl ketene dimers, and resin acids was followed by addition of lugol. Degraders of polycyclic aromatic dyes were selected by cometabolism tests; cometabolism is simultaneous biodegradation of two compounds, in which the degradation of the second compound depends on the presence of the first. The obtained strains were identified by 16S rRNA sequencing. Findings: 335 autochthonous strains were isolated on plates with selected carbon source. The isolated strains were selected according to degradation of the particular carbon source. The ultimate degraders of cationic starch, cellulose, and sizings are Pseudomonas sp. NV-CE12-CF and Aeromonas sp. NV-RES19-BTP. The most active strains capable of degrading azo dyes are Aeromonas sp. NV-RES19-BTP and Sphingomonas sp. NV-B14-CF. Klebsiella sp. NV-Y14A-BTP degrade polycyclic aromatic direct blue 15 and also yellow dye, Agromyces sp. NV-RED15A-BF and Cellulosimicrobium sp. NV-A4-BF are specialists for whitener and Aeromonas sp. NV-RES19-BTP is general degrader of all compounds. To the white water adapted bacteria were isolated and selected according to their degradation activities for particular organic substances. Mostly isolated bacteria are specialized to lower the competition in the microbial community. Degraders of readily-biodegradable compounds do not degrade recalcitrant polycyclic aromatic dyes and vice versa. General degraders are rare.

Keywords: bioaugmentation, biodegradation of azo dyes, cometabolism, smart wastewater treatment technologies

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Authors: Aguasanta Miguel Sarmiento, José Miguel Dávila, María Luisa de la Torre

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Acid mine drainage (AMD) is an acidic leachate with high levels of metals and sulphates in solution, which seriously affects the durability and strength of metallic materials used in the construction of structural and mechanical components. This paper presents the results of the evolution over time of the reduction in tensile strength and defects in AISI 304 stainless steel in contact with acid mine drainage. For this purpose, a total of 30 bars with a diameter of 8 mm and a length of 14 cm were placed transversely in the course of a stream contaminated by AMD from the sulphide mines of the Iberian Pyritic Belt (SW Spain). This stream has average pH values of 2.6, a potential of 660 mV, and average concentrations of 12 g/L of sulphates, 1.2 g/L of Fe, 191 mg/L of Zn, etc. Every two months of exposure, 6 stainless steel bars were extracted from the acid stream. They were subjected to surface roughness analysis carried out with the help of Mitutoyo Surftest SJ-210 surface roughness tester. The analysis was carried out at three different points on 5 specimens from each series. The average reading of each parameter is calculated in order to ensure the accuracy of the measurements and the surface coverage. Arithmetic mean roughness value (Ra), mean roughness depth (Rz), and root mean square roughness (Rq) were measured. Five specimens from each series were statically tensile tested using universal equipment (Servosis ME 403 of 200kN). The specimens were clamped at their ends with two grips for cylindrical sections, and the tensile force was applied at a constant speed of 0.5 kN/s, according to the requirements of standard UNE-EN ISO 6892-1: 2020. To determine the modulus of elasticity, limits close to 15% and 55% of the maximum load were used, depending on the course of each test. Field Emission Scanning Electron Microscopy (FESEM) was used to observe corrosion products and defects generated by exposure to AMD. Energy dispersive X-ray spectrometry (EDS) was used to analyse the chemical composition of the corrosion products formed. For this purpose, small pieces were cut from the resulting specimens, cleaned, and embedded in epoxy resin. The results show that after only 5 months of exposure of AISI 304 stainless steel to the mining environment, the surface roughness increases significantly, with average depths almost 6 times greater than the initial one. Cracks are observed on the surface of the material, which increases in size with the time of exposure. A large number of grains with a composition of more than 57% Pb and 16% Sn can be observed inside these cracks. Tensile tests show a reduction in the resistance of this material after only two months of exposure. The results show the serious problems that would result from the use of this material for the use of mechanical components in a sulphide mining environment, not only because of the significant reduction in the lifetime of such components, but also because of the implications for human safety.

Keywords: acid mine drainage, corrosion, mechanical properties, stainless steel

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Authors: Halima Djaaboube, Redha Aouati, Ibtissem Loucif, Yassine Bouachiba, Mouad Chettab, Adel Taabouche, Sihem Abed, Salima Ouendadji, Abderrahmane Bouabellou

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Thin films of pure and barium-doped zinc oxide (ZnO) were prepared using spray pyrolysis process. The films were deposited on glass substrates at 450°C. The different samples are characterized by X-ray diffraction (XRD) and UV-Vis spectroscopy. X-ray diffraction patterns reveal the formation of a single ZnO Wurtzite structure and the good crystallinity of the films. The substitution of Ba ions influences the texture of the layers and makes the (002) plane a preferential growth plane. At concentrations below 6% Ba, the hexagonal structure of ZnO undergoes compressive stresses due to barium ions which have a radius twice of the Zn ions. This result leads to the decrees of a and c parameters and therefore the volume of the unit cell. This result is confirmed by the decrease in the number of crystallites and the increase in the size of the crystallites. At concentrations above 6%, barium substitutes the zinc atom and modifies the structural parameters of the thin layers. The bandgap of ZnO films decreased with increasing doping, this decrease is probably due to the 4d orbitals of the Ba atom due to the sp-d spin-exchange interactions between the band electrons and the localized d-electrons of the substituted Ba ion. Although, the Urbache energy undergoes an increase which implies the creation of energy levels below the conduction band and decreases the band gap width. The photocatalytic activity of ZnO doped 9% Ba was evaluated by the photodegradation of methylene blue under UV irradiation.

Keywords: barium, doping, photodegradation, spray pyrolysis, ZnO.

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Authors: Mohammed Ahmed Alghamdi

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Field experiment were carried out to investigate the effect of the plant growth regulator on vegetative growth and yield components of reduced height isogenic lines of the wheat (Triticum aestivum L.) cultivar Mercia. The Field experiment compared the growth regulator response of seven isogenic lines of Mercia. Growth regulators reduced plant height significantly in all lines. Growth regulator decreased total dry matter and grain yield with greatest reduction generally for the control and Rht8 lines. Rht1 was the least affected. There were few significant effects of growth regulator on gas exchange and chlorophyll fluorescence but the trend was for greater values with growth regulator. In this field experiment, a rate of 2.0 l ha-1 applied just before the third node detectable stage under non water stressed and water stressed conditions gave slight increases in yield of up to 14% except for line Rht10 which increased significantly in non-stressed conditions. In the second glasshouse experiment, a rate of 2.5 l ha-1 applied at the start of stem elongation under 30% FC and 100% FC gave reductions in yield up to 16% for the growth regulator and 55% under water stress. In the field experiment, rates of 2.5 and 3.0 l ha-1 applied at the start of stem elongation gave reductions in yield up to 20% mainly through individual seed weight. In the final glasshouse experiment, rates of 2.5 and 3.0 l ha-1 applied at 6 leaves unfolded and 1st node detectable both reduced grain yield.

Keywords: growth regulator, irrigation, isogenic lines, yield, winter wheat

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Authors: Fong-Zuo Lee, Jihn-Sung Lai, Yung-Bin Lin, Xiaoqin Liu, Kuo-Chun Chang, Zhi-Xian Yang, Wen-Dar Guo, Jian-Hao Hong

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In recent years, climate change is a major factor to increase rainfall intensity and extreme rainfall frequency. The increased rainfall intensity and extreme rainfall frequency will increase the probability of flash flood with abundant sediment transport in a river basin. The floods caused by heavy rainfall may cause damages to the bridge, embankment, hydraulic works, and the other disasters. Therefore, the foundation scouring of bridge pier, embankment and spur dike caused by floods has been a severe problem in the worldwide. This severe problem has happened in many East Asian countries such as Taiwan and Japan because of these areas are suffered in typhoons, earthquakes, and flood events every year. Results from the complex interaction between fluid flow patterns caused by hydraulic works and the sediment transportation leading to the formation of river morphology, it is extremely difficult to develop a reliable and durable sensor to measure river bed degradation and bridge pier scouring. Therefore, an innovative scour monitoring sensor using vibration-based Micro-Electro Mechanical Systems (MEMS) was developed. This vibration-based MEMS sensor was packaged inside a stainless sphere with the proper protection of the full-filled resin, which can measure free vibration signals to detect scouring/deposition processes at the bridge pier. In addition, a friendly operational system includes rainfall runoff model, one-dimensional and two-dimensional numerical model, and the applicability of sediment transport equation and local scour formulas of bridge pier are included in this research. The friendly operational system carries out the simulation results of flood events that includes the elevation changes of river bed erosion near the specified bridge pier and the erosion depth around bridge piers. In addition, the system is developed with easy operation and integrated interface, the system can supplies users to calibrate and verify numerical model and display simulation results through the interface comparing to the scour monitoring sensors. To achieve the forecast of the erosion depth of river bed and main bridge pier in the study area, the system also connects the rainfall forecast data from Taiwan Typhoon and Flood Research Institute. The results can be provided available information for the management unit of river and bridge engineering in advance.

Keywords: flash flood, river bed degradation, bridge pier scouring, a friendly operational system

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Authors: Kheira Hamaida, Mohamed Salah Halati

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In this current paper, our aim work is to link as possible the obtained simulation results and the other experimental ones, just focusing on the electronic and optical properties of ZnSe. The predictive spectra of the total and partial densities of states using the Full Potential Linearized/Augmented Plane Wave method with the newly Tran-Blaha (TB) modified Becke-Johnson (mBJ) exchange-correlation potential (EXC). So the upper valence energy (UVE) levels contain the relative contribution of Se-(4p and 3d) states with considerable contribution from the electrons of Zn-2s orbital. The dielectric function of w-ZnSe, with its two parts, appears with a noticeable anisotropy character. The microscopic origins of the electronic states that are responsible for the observed peaks in the spectrum are determined through the decomposition of the spectrum to the individual contributions of the electronic transitions between the pairs of bands, where Vi is an occupied state in the valence band, and Ci is an unoccupied state in the conduction band. X-PES (X Ray-Photo Electron Spectroscopy) is an important technique used to probe the homogeneity, stoichiometry, and purity state of the title compound. In order to check the electron transitions derived from simulations and the others from Reflected Electron Energy Loss Spectroscopy (REELS) technique which was of great sensitivity, is used to determine the interband electronic transitions. In the optical window (Eg), all the electron energy states created were also determined through the specific gaussian deconvolution of the photoluminescence spectrum (PLS) that probed under a room temperature (RT).

Keywords: spectroscopy, WIEN2K, IIB-VIA semiconductors, dielectric function

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Authors: Rabiya, Ramkrishna Sen

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The textile industry releases huge volume of effluent containing reactive dyes in the nearby water bodies. These effluents are significant source of water pollution since most of the dyes are toxic in nature. Moreover, it scavenges the dissolved oxygen essential to the aquatic species. Therefore, it is necessary to treat the dye effluent before it is discharged in the nearby water bodies. The present study focuses on removing the basic dye methylene blue from simulated wastewater using biopolymer. The biopolymer was partially purified from the culture of Bacillus licheniformis by ultrafiltration. Based on the elution profile of the biopolymer from ion exchange column, it was found to be a negatively charged molecule. Its net anionic nature allows the biopolymer to adsorb positively charged molecule, methylene blue. The major factors which influence the removal of dye by the biopolymer such as incubation time, pH, initial dye concentration were evaluated. The methylene blue uptake by the biopolymer is more (14.84 mg/g) near neutral pH than in acidic pH (12.05mg/g) of the water. At low pH, the lower dissociation of the dye molecule as well as the low negative charge available on the biopolymer reduces the interaction between the biopolymer and dye. The optimum incubation time for maximum removal of dye was found to be 60 min. The entire study was done with 25 mL of dye solution in 100 mL flask at 25 °C with an amount of 11g/L of biopolymer. To study the adsorption isotherm, the dye concentration was varied in the range of 25mg/L to 205mg/L. The dye uptake by the biopolymer against the equilibrium concentration was plotted. The plot indicates that the adsorption of dye by biopolymer follows the Freundlich adsorption isotherm (R-square 0.99). Hence, these studies indicate the potential use of biopolymer for the removal of basic dye from textile wastewater in an ecofriendly and sustainable way.

Keywords: biopolymer, methylene blue dye, textile industry, wastewater

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Authors: Jameela Ali, Hamid A. Jalab, Loay E. George, Abdul Rahim Ahmad, Azizah Suliman, Karim Al-Jashamy

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Red blood cells (RBC) are the most common types of blood cells and are the most intensively studied in cell biology. The lack of RBCs is a condition in which the amount of hemoglobin level is lower than normal and is referred to as “anemia”. Abnormalities in RBCs will affect the exchange of oxygen. This paper presents a comparative study for various techniques for classifyig the red blood cells as normal, or abnormal (anemic) using WEKA. WEKA is an open source consists of different machine learning algorithms for data mining applications. The algorithm tested are Radial Basis Function neural network, Support vector machine, and K-Nearest Neighbors algorithm. Two sets of combined features were utilized for classification of blood cells images. The first set, exclusively consist of geometrical features, was used to identify whether the tested blood cell has a spherical shape or non-spherical cells. While the second set, consist mainly of textural features was used to recognize the types of the spherical cells. We have provided an evaluation based on applying these classification methods to our RBCs image dataset which were obtained from Serdang Hospital-Malaysia, and measuring the accuracy of test results. The best achieved classification rates are 97%, 98%, and 79% for Support vector machines, Radial Basis Function neural network, and K-Nearest Neighbors algorithm respectively

Keywords: red blood cells, classification, radial basis function neural networks, suport vector machine, k-nearest neighbors algorithm

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Authors: E. Locatelli, I. Monaco, R. C. Martin, Y. Li, R. Pini, M. Chiariello, M. Comes Franchini

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Despite the many advantages of application of nanomaterials in the field of nanomedicine, increasing concerns have been expressed on their potential adverse effects on human health. There is urgency for novel green strategies toward novel materials with enhanced biocompatibility using safe reagents. Photothermal ablation therapy, which exploits localized heat increase of a few degrees to kill cancer cells, has appeared recently as a non-invasive and highly efficient therapy against various cancer types; anyway new agents able to generate hyperthermia when irradiated are needed and must have precise biocompatibility in order to avoid damage to healthy tissues and prevent toxicity. Recently, there has been increasing interest in magnesium as a biomaterial: it is the fourth most abundant cation in the human body, and it is essential for human metabolism. However magnesium nanoparticles (Mg NPs) have had limited diffusion due to the high reduction potential of magnesium cations, which makes NPs synthesis challenging. Herein, we report the synthesis of Mg NPs and their surface functionalization for the obtainment of a stable and biocompatible nanomaterial suitable for photothermal ablation therapy against cancer. We synthesized the Mg crystals by reducing MgCl2 with metallic lithium and exploiting naphthalene as an electron carrier: the lithium–naphthalene complex acts as the real reducing agent. Firstly, the nanocrystal particles were coated with the ligand 12-ethoxy ester dodecanehydroxamic acid, and then entrapped into water-dispersible polymeric micelles (PMs) made of the FDA-approved PLGA-b-PEG-COOH copolymer using the oil-in-water emulsion technique. Lately, we developed a more straightforward methodology by introducing chitosan, a highly biocompatible natural product, at the beginning of the process, simultaneously using lithium–naphthalene complex, thus having a one-pot procedure for the formation and surface modification of MgNPs. The obtained MgNPs were purified and fully characterized, showing diameters in the range of 50-300 nm. Notably, when coated with chitosan the particles remained stable as dry powder for more than 10 months. We proved the possibility of generating a temperature rise of a few to several degrees once MgNPs were illuminated using a 810 nm diode laser operating in continuous wave mode: the temperature rise resulted significant (0-15 °C) and concentration dependent. We then investigated potential cytotoxicity of the MgNPs: we used HN13 epithelial cells, derived from a head and neck squamous cell carcinoma and the hepa1-6 cell line, derived from hepatocellular carcinoma and very low toxicity was observed for both nanosystems. Finally, in vivo photothermal therapy was performed on xenograft hepa1-6 tumor bearing mice: the animals were treated with MgNPs coated with chitosan and showed no sign of suffering after the injection. After 12 hours the tumor was exposed to near-infrared laser light. The results clearly showed an extensive damage to tumor tissue after only 2 minutes of laser irradiation at 3Wcm-1, while no damage was reported when the tumor was treated with the laser and saline alone in control group. Despite the lower photothermal efficiency of Mg with respect to Au NPs, we consider MgNPs a promising, safe and green candidate for future clinical translations.

Keywords: chitosan, magnesium nanoparticles, nanomedicine, photothermal therapy

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Authors: C. Amer, M. Sahin

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The design of an optimised horizontal axis 5-meter-long wind turbine rotor blade in according with IEC 61400-2 standard is a research and development project in order to fulfil the requirements of high efficiency of torque from wind production and to optimise the structural components to the lightest and strongest way possible. For this purpose, a research study is presented here by focusing on the structural characteristics of a composite wind turbine blade via finite element modelling and analysis tools. In this work, first, the required data regarding the general geometrical parts are gathered. Then, the airfoil geometries are created at various sections along the span of the blade by using CATIA software to obtain the two surfaces, namely; the suction and the pressure side of the blade in which there is a hat shaped fibre reinforced plastic spar beam, so-called chassis starting at 0.5m from the root of the blade and extends up to 4 m and filled with a foam core. The root part connecting the blade to the main rotor differential metallic hub having twelve hollow threaded studs is then modelled. The materials are assigned as two different types of glass fabrics, polymeric foam core material and the steel-balsa wood combination for the root connection parts. The glass fabrics are applied using hand wet lay-up lamination with epoxy resin as METYX L600E10C-0, is the unidirectional continuous fibres and METYX XL800E10F having a tri-axial architecture with fibres in the 0,+45,-45 degree orientations in a ratio of 2:1:1. Divinycell H45 is used as the polymeric foam. The finite element modelling of the blade is performed via MSC PATRAN software with various meshes created on each structural part considering shell type for all surface geometries, and lumped mass were added to simulate extra adhesive locations. For the static analysis, the boundary conditions are assigned as fixed at the root through aforementioned bolts, where for dynamic analysis both fixed-free and free-free boundary conditions are made. By also taking the mesh independency into account, MSC NASTRAN is used as a solver for both analyses. The static analysis aims the tip deflection of the blade under its own weight and the dynamic analysis comprises normal mode dynamic analysis performed in order to obtain the natural frequencies and corresponding mode shapes focusing the first five in and out-of-plane bending and the torsional modes of the blade. The analyses results of this study are then used as a benchmark prior to modal testing, where the experiments over the produced wind turbine rotor blade has approved the analytical calculations.

Keywords: dynamic analysis, fiber reinforced composites, horizontal axis wind turbine blade, hand-wet layup, modal testing

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Authors: Aguasanta M. Sarmiento, Jose Miguel Davila, Juan Carlos Fortes, Maria Luisa de la Torre

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Acid mine drainage (AMD) is an acidic leachate with high levels of metals and sulphates in solution, which seriously affects the durability and strength of metallic materials used in the construction of structural and mechanical components. This paper presents the results of the evolution over time of the reduction in tensile strength and defects in AISI 304 stainless steel in contact with acid mine drainage. For this purpose, a total of 30 bars with a diameter of 8 mm and a length of 14 cm were placed transversely in the course of a stream contaminated by AMD from the sulphide mines of the Iberian Pyritic Belt (SW Spain). This stream has average pH values of 2.6, a potential of 660 mV and average concentrations of 12 g/L of sulphates, 1.2 g/L of Fe, 191 mg/L of Zn, etc. Every two months of exposure, 6 stainless steel bars were extracted from the acid stream. They were subjected to surface roughness analysis carried out with the help of Mitutoyo Surftest SJ-210 surface roughness tester. The analysis was carried out at three different points on 5 specimens from each series. The average reading of each parameter is calculated in order to ensure the accuracy of the measurements and the surface coverage. Arithmetic mean roughness value (Ra), mean roughness depth (Rz) and root mean square roughness (Rq) were measured. Five specimens from each series were statically tensile tested using universal equipment (Servosis ME 403 of 200kN). The specimens were clamped at their ends with two grips for cylindrical sections, and the tensile force was applied at a constant speed of 0.5 kN/s, according to the requirements of standard UNE-EN ISO 6892-1: 2020. To determine the modulus of elasticity, limits close to 15% and 55% of the maximum load were used, depending on the course of each test. Field Emission Scanning Electron Microscopy (FESEM) was used to observe corrosion products and defects generated by exposure to AMD. Energy dispersive X-ray spectrometry (EDS) was used to analyze the chemical composition of the corrosion products formed. For this purpose, small pieces were cut from the resulting specimens, cleaned and embedded in epoxy resin. The results show that after only 5 months of exposure of AISI 304 stainless steel to the mining environment, the surface roughness increases significantly, with average depths almost 6 times greater than the initial one. Cracks are observed on the surface of the material, which increases in size with the time of exposure. A large number of grains with a composition of more than 57% Pb and 16% Sn can be observed inside these cracks. Tensile tests show a reduction in the resistance of this material after only two months of exposure. The results show the serious problems that would result from the use of this material for the use of mechanical components in a sulphide mining environment, not only because of the significant reduction in the lifetime of such components but also because of the implications for human safety.

Keywords: Acid mine drainage, Corrosion, Mechanical properties, Stainless steel

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Authors: Zakaria Boual, Abdellah Kemassi, Toufik Chouana, Philippe Michaud, Mohammed Didi Ould El Hadj

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In order to investigate the prebiotic potential of oligosaccharides prepared by chemical hydrolysis of water-soluble polysaccharides (WSP) from Zizyphus lotus leaves, the effect of oligosaccharides on bacterial growth was studied. The chemical composition of WSP was evaluated by colorimetric assays revealed the average values: 7.05±0.73% proteins and 86.21±0.74% carbohydrates, among them 64.81±0.42% are neutral sugar and the rest 16.25±1.62% are uronic acids. The characterization of monosaccharides was determined by high performance anion exchange chromatography with pulsed amperometric detection (HPAEC-PAD) was found to be composed of galactose (23.95%), glucose (21.30%), rhamnose (20.28%), arabinose (9.55%), and glucuronic acid (22.95%). The effects of oligosaccharides on the growth of lactic acid bacteria were compared with those of fructo-oligosaccharide (RP95). The oligosaccharides concentration was 1g/L of man rogosa sharpe broth. Bacterial growth was assessed during 2, 4.5, 6.5, 9, 12, 16 and 24 h by measuring the optical density of the cultures at 600 nm (OD600) and pH values. During fermentation, pH in broth cultures decreased from 6.7 to 5.87±0.15. The enumeration of lactic acid bacteria indicated that oligosaccharides led to a significant increase in bacteria (P≤0.05) compared to the control. The fermentative metabolism appeared to be faster on RP95 than on oligosaccharides from Zizyphus lotus leaves. Both RP95 and oligosaccharides showed clear prebiotic effects, but had differences in fermentation kinetics because of to the different degree of polymerization. This study shows the prebiotic effectiveness of oligosaccharides, and provides proof for the selection of leaves of Zizyphus lotus for use as functional food ingredients.

Keywords: Zizyphus lotus, polysaccharides, characterization, prebiotic effects

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Authors: Merkouche Wassila, Marchand Alain, Renaud Stéphane

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Organizations are facing competitive pressures constraining them to modify their practices and change initial work conditions of employees, however, these modifications have to sustain initial quality of work and engagements toward the workforce. We focus on the importance of promises in the perspective of psychological contract. According to this perspective, employees perceiving a breach of the expected obligations from the employer may become unsatisfied at work and develop organizational withdrawal behaviors. These are negative counterproductive behaviours aiming to damage the organisation according to the principle of reciprocity and social exchange. We present an integrative model of the determinants and manifestations of organizational withdrawal (OW), a set of behaviors allowing the employee to leave his job or avoid his assigned work. OW contains two main components often studied in silos: work withdrawal (delays, absenteeism and other adverse behaviors) and job withdrawal (turnover). We use the systemic micro, meso and macro sociological approach designing the individual at the heart of a system containing individual, organizational, and environmental determinants. Under the influence of these different factors, the individual assesses the type of behavior to adopt. We provide better lighting for understanding OW using both psychological contract approach through the perception of its respect by the organization and job embeddedness approach which explains why the employee does not leave the organization and then remains in his post while practicing negative and counterproductive behaviors such as OW. We study specifically cynicism as a type of OW as it is a dimension of burnout. We focus on the antecedents of cynicism to try to prevent it in the workplace.

Keywords: burnout, cynicism, job embeddedness, organizational withdrawal, psychological contract

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Authors: Omar Farshad Jeelani, Makaire Njie, Viktoriia M. Korzhuk

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Recently, the application of AI-powered algorithms in healthcare continues to flourish. Particularly, access to healthcare information, including patient health history, diagnostic data, and PII (Personally Identifiable Information) is paramount in the delivery of efficient patient outcomes. However, as the exchange of healthcare information between patients and healthcare providers through AI-powered solutions increases, protecting a person’s information and their privacy has become even more important. Arguably, the increased adoption of healthcare AI has resulted in a significant concentration on the security risks and protection measures to the security and privacy of healthcare data, leading to escalated analyses and enforcement. Since these challenges are brought by the use of AI-based healthcare solutions to manage healthcare data, AI-based data protection measures are used to resolve the underlying problems. Consequently, this project proposes AI-powered safeguards and policies/laws to protect the privacy of healthcare data. The project presents the best-in-school techniques used to preserve the data privacy of AI-powered healthcare applications. Popular privacy-protecting methods like Federated learning, cryptographic techniques, differential privacy methods, and hybrid methods are discussed together with potential cyber threats, data security concerns, and prospects. Also, the project discusses some of the relevant data security acts/laws that govern the collection, storage, and processing of healthcare data to guarantee owners’ privacy is preserved. This inquiry discusses various gaps and uncertainties associated with healthcare AI data collection procedures and identifies potential correction/mitigation measures.

Keywords: data privacy, artificial intelligence (AI), healthcare AI, data sharing, healthcare organizations (HCOs)

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Authors: Ahmed Alkarimi, Kevin Welham

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Organic mixed mode monolithic columns were fabricated from; glycidyl methacrylate-co-ethylene dimethacrylate-co-stearyl methacrylate, using glycidyl methacrylate and stearyl methacrylate as co monomers representing 30% and 70% respectively of the liquid volume with ethylene dimethacrylate crosslinker and 2,2-dimethoxy-2-phenylacetophenone as the free radical initiator. The monomers were mixed with a binary porogenic solvent, comprising propan-1-ol, and methanol (0.825 mL each). The monolith was formed by photo polymerization (365 nm) inside a borosilicate glass tube (1.5 mm ID and 3 mm OD x 50 mm length). The monolith was observed to have formed correctly by optical examination and generated reasonable backpressure, approximately 650 psi at a flow rate of 0.2 mL min⁻¹ 50:50 acetonitrile: water. The morphological properties of the monolithic columns were investigated using scanning electron microscopy images, and Brunauer-Emmett-Teller analysis, the results showed that the monolith was formed properly with 19.98 ± 0.01 mm² surface area, 0.0205 ± 0.01 cm³ g⁻¹ pore volume and 6.93 ± 0.01 nm average pore size. The polymer monolith formed was further investigated using proton nuclear magnetic resonance, and Fourier transform infrared spectroscopy. The monolithic columns were investigated using high-performance liquid chromatography to test their ability to separate different samples with a range of properties. The columns displayed both hydrophobic/hydrophilic and hydrophobic/ion exchange interactions with the compounds tested indicating that true mixed mode separations. The mixed mode monolithic columns exhibited significant separation of proteins.

Keywords: LC separation, proteins separation, monolithic column, mixed mode

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Authors: Eko Liao, Cheryl Zhang

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Employee job crafting refers to employee’s proactive behaviors of making customized changes to their jobs on cognitive, relationship, and task levels. Previous studies have investigated different situations triggering employee’s job crafting. However, much less is known about what would be the consequences for both employee themselves and their work groups. Guided by conservation of resources theory (COR), this study investigates how employees job crafting increases their objective task performance and promotive voice behaviors at work. It is argued that employee would gain more resources when they actively craft their job tasks, which in turn increase their job performance and encourage them to have more constructive speak-up behaviors. Specifically, employee’s psychological resources (i.e., job engagement) and relational resources (i.e., leader-member relationships) would be enhanced from effective crafting behaviors, because employees are more likely to regard their job tasks as meaningful, and their leaders would be more likely to notice and recognize their dedication at work when employees craft their job frequently. To test this research model, around 400 employees from various Chinese organizations from mainland China joins the two-wave data collection stage. Employee’s job crafting behaviors in three aspects are measured at time 1. Perception of resource gain (job engagement and leader-member exchange), voice, and job performance are measured at time 2. The research model is generally supported. This study contributes to the job crafting literature by broadening the theoretical lens to a resource-based perspective. It also has practical implications that organizations should pay more attention to employee crafting behaviors because they are closely related to employees in-role performance and constructive voice behaviors.

Keywords: job crafting, resource-based perspective, voice, job performance

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Authors: Sergio Mauricio Pérez López, Luis Rodrigo Valencia Pérez, Juan Manuel Peña Aguilar, Adelina Morita Alexander

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The culture of continuous improvement in organizations is very important as it represents a source of competitive advantage. This article discusses the transfer of knowledge between companies which formed cross-functional teams and used a dynamic model for knowledge creation as a framework. In addition, the article discusses the structure of cognitive assets in companies and the concept of "stickiness" (which is defined as an obstacle to the transfer of knowledge). The purpose of this analysis is to show that an improvement in the attitude of individual members of an organization creates opportunities, and that an exchange of information and knowledge leads to generating continuous improvements in the company as a whole. This article also discusses the importance of creating the proper conditions for sharing tacit knowledge. By narrowing gaps between people, mutual trust can be created and thus contribute to an increase in sharing. The concept of adapting knowledge to new environments will be highlighted, as it is essential for companies to translate and modify information so that such information can fit the context of receiving organizations. Adaptation will ensure that the transfer process is carried out smoothly by preventing "stickiness". When developing the transfer process on cross-functional teams (as opposed to working groups), the team acquires the flexibility and responsiveness necessary to meet objectives. These types of cross-functional teams also generate synergy due to the array of different work backgrounds of their individuals. When synergy is established, a culture of continuous improvement is created.

Keywords: knowledge transfer, continuous improvement, teamwork, cognitive assets

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Authors: Ellen Kirkpatrick

Abstract:

Deforestation, toxification, and loss of environmental habitats, accompanied by expanding production and urbanization, are visibly altering planetary life. This is bringing humans and non-human nature into closer contact, resulting in the emergence of infectious diseases such as the Covid-19 virus which, while zoonotic in origin, spread through market relations and networks of local and global production. However, while the pandemic sharply illuminated the role of labour within social transformations, the question remains about the role of labour in transforming ecological relations. Drawing on a historical materialist approach, this paper explores the emergence and transmission of the COVID-19 virus through the Marxist conceptualization of metabolic rift. This allows for a perspective of human and non-human nature, which is in constant motion and dialectical. This negotiates distinctions and binaries between them as humans and non-human nature are taken to mutually constrain, enable and constitute one another. This is particularly significant when considering the ongoing transformations of a climate-changing world and the corresponding effects on social life. To do this, this paper empirically focuses on the Huanan Seafood Wholesale Market in Wuhan, China, where the COVID-19 virus was first detected. It examines how the virus jumped from non-human animals to humans through concrete production operations locally before traveling globally through networks of abstract market relations based on the logic of circulation, trade and exchange. As a mediating relation between human and non-human nature, labour is an analytical tool that can create a dialogue between the concrete and the abstract, as well as the local and global.

Keywords: Marxism, social reproduction, metabolic rift, labour

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Authors: Nongcebo Ngcobo

Abstract:

This research explores the importance of including a multitude of voices in the cultural heritage narrative, particularly in South Africa. The Mashishing project is an extension of and builds on the existing ‘Biesje Poort project’ which is a rock art project that was funded by the National Heritage Council in 2010 - 2013. Hence, the Mashishing marking memories project applies comparable Biesje Poort project objectives, though in a different geographical area. The wider project objectives are to transfer skills, promote social cohesion and empowerment, and lastly to add to the knowledge base of the Mashishing region and the repository of the local museum in the Lydenburg museum. This study is located in the Mashishing area, in Mpumalanga, South Africa. In this area, there were no present multi-vocal heritage projects. This research assesses the Mashishing marking memories project through the culture-centered approach for communication for social change, which examines the impact that the diverse participants have on the operations of the Mashishing project and also investigates whether the culturally diverse participants facilitates or hinders effective participation within the project. Key findings of this research uncovered the significance of participation and diverse voices in the cultural heritage field. Furthermore, this study highlights how unequal power relations affect effective participation. As a result, this study encourages the importance of bringing the researcher and the participant in a safe space to facilitate mutual learning. It also encourages an exchange of roles, where the researcher shifts from being an authoritarian figure to being in the role of a listener.

Keywords: culture, heritage, participation, social change

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Authors: T. S. Almutairi, Paul May, Neil Allan

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The geometrical, electronic and magnetic properties of the neutral Mg center and MgN₃ cluster in diamond have been studied theoretically in detail by means of an HSE06 Hamiltonian that includes a fraction of the exact exchange term; this is important for a satisfactory picture of the electronic states of open-shell systems. Another batch of the calculations by GGA functionals have also been included for comparison, and these support the results from HSE06. The local perturbations in the lattice by introduced Mg defect are restricted in the first and second shell of atoms before eliminated. The formation energy calculated with HSE06 and GGA of single Mg agrees with the previous result. We found the triplet state with C₃ᵥ is the ground state of Mg center with energy lower than the singlet with C₂ᵥ by ~ 0.1 eV. The recent experimental ZPL (557.4 nm) of Mg center in diamond has been discussed in the view of present work. The analysis of the band-structure of the MgN₃ cluster confirms that the MgN₃ defect introduces a shallow donor level in the gap lying within the conduction band edge. This observation is supported by the EMM that produces n-type levels shallower than the P donor level. The formation energy of MgN₂ calculated from a 2NV defect (~ 3.6 eV) is a promising value from which to engineer MgN₃ defects inside the diamond. Ion-implantation followed by heating to about 1200-1600°C might induce migration of N related defects to the localized Mg center. Temperature control is needed for this process to restore the damage and ensure the mobilities of V and N, which demands a more precise experimental study.

Keywords: empirical marker method, generalised gradient approximation, Heyd–Scuseria–Ernzerhof screened hybrid functional, zero phono line

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