Search results for: Valence Xavier

Authors: Ahmadali Tahmasebimoradi, Chetra Mang, Xavier Lorang

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Thanks to the additive manufacturing process, lattice structures are replacing the traditional structures in aeronautical and automobile industries. In order to evaluate the mechanical response of the lattice structures, one has to resort to numerical techniques. Ansys is a globally well-known and trusted commercial software that allows us to model the lattice structures and analyze their mechanical responses using either solid or beam elements. In this software, a script may be used to systematically generate the lattice structures for any size. On the one hand, solid elements allow us to correctly model the contact between the substrates (the supports of the lattice structure) and the lattice structure, the local plasticity, and the junctions of the microbeams. However, their computational cost increases rapidly with the size of the lattice structure. On the other hand, although beam elements reduce the computational cost drastically, it doesn’t correctly model the contact between the lattice structures and the substrates nor the junctions of the microbeams. Also, the notion of local plasticity is not valid anymore. Moreover, the deformed shape of the lattice structure doesn’t correspond to the deformed shape of the lattice structure using 3D solid elements. In this work, motivated by the pros and cons of the 3D and beam models, a numerically hybrid model is presented for the lattice structures to reduce the computational cost of the simulations while avoiding the aforementioned drawbacks of the beam elements. This approach consists of the utilization of solid elements for the junctions and beam elements for the microbeams connecting the corresponding junctions to each other. When the global response of the structure is linear, the results from the hybrid models are in good agreement with the ones from the 3D models for body-centered cubic with z-struts (BCCZ) and body-centered cubic without z-struts (BCC) lattice structures. However, the hybrid models have difficulty to converge when the effect of large deformation and local plasticity are considerable in the BCCZ structures. Furthermore, the effect of the junction’s size of the hybrid models on the results is investigated. For BCCZ lattice structures, the results are not affected by the junction’s size. This is also valid for BCC lattice structures as long as the ratio of the junction’s size to the diameter of the microbeams is greater than 2. The hybrid model can take into account the geometric defects. As a demonstration, the point clouds of two lattice structures are parametrized in a platform called LATANA (LATtice ANAlysis) developed by IRT-SystemX. In this process, for each microbeam of the lattice structures, an ellipse is fitted to capture the effect of shape variation and roughness. Each ellipse is represented by three parameters; semi-major axis, semi-minor axis, and angle of rotation. Having the parameters of the ellipses, the lattice structures are constructed in Spaceclaim (ANSYS) using the geometrical hybrid approach. The results show a negligible discrepancy between the hybrid and 3D models, while the computational cost of the hybrid model is lower than the computational cost of the 3D model.

Keywords: additive manufacturing, Ansys, geometric defects, hybrid finite element model, lattice structure

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Authors: Pulkeria Pascoe, Hawa P. Tundui, Marcia Dutra de Barcellos, Hans de Steur, Xavier Gellynck

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A majority of Micro and Small Enterprises (MSEs) experience low or no growth. Understanding their performance remains unfinished and disjointed as there is no consensus on the factors influencing it, especially in developing countries. Using a Resource-Based View (RBV) as the theoretical background, this cross-sectional study employed four regression models to examine the influence of firm-level factors (firm-specific characteristics, firm resources, manager socio-demographic characteristics, and selected management practices) on the overall performance variations among 442 Tanzanian micro and small agri-food processing firms. Study results confirmed the RBV argument that intangible resources make a larger contribution to overall performance variations among firms than that tangible resources. Firms' tangible and intangible resources explained 34.5% of overall performance variations (intangible resources explained the overall performance variability by 19.4% compared to tangible resources, which accounted for 15.1%), ranking first in explaining the overall performance variance. Firm-specific characteristics ranked second by influencing variations in overall performance by 29.0%. Selected management practices ranked third (6.3%), while the manager's socio-demographic factors were last on the list, as they influenced the overall performance variability among firms by only 5.1%. The study also found that firms that focus on proper utilization of tangible resources (financial and physical), set targets, and undertake better working capital management practices performed higher than their counterparts (low and average performers). Furthermore, accumulation and proper utilization of intangible resources (relational, organizational, and reputational), undertaking performance monitoring practices, age of the manager, and the choice of the firm location and activity were the dominant significant factors influencing the variations among average and high performers, relative to low performers. The entrepreneurial background was a significant factor influencing variations in average and low-performing firms, indicating that entrepreneurial skills are crucial to achieving average levels of performance. Firm age, size, legal status, source of start-up capital, gender, education level, and total business experience of the manager were not statistically significant variables influencing the overall performance variations among the agri-food processors under the study. The study has identified both significant and non-significant factors influencing performance variations among low, average, and high-performing micro and small agri-food processing firms in Tanzania. Therefore, results from this study will help managers, policymakers and researchers to identify areas where more attention should be placed in order to improve overall performance of MSEs in agri-food industry.

Keywords: firm-level factors, micro and small enterprises, performance, regression analysis, resource-based-view

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Authors: Magdalena Jablonska, Andrzej Falkowski

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The negativity effect is one of the most intriguing and well-studied psychological phenomena that can be observed in many areas of human life. The aim of the following study is to investigate how valence framing and positive and negative information about political candidates affect judgments about similarity to an ideal and bad politician. Based on the theoretical framework of features of similarity, it is hypothesized that negative features have a stronger effect on similarity judgments than positive features of comparable value. Furthermore, the mediating role of affect is tested. Method: One hundred sixty-one people took part in an experimental study. Participants were divided into 6 research conditions that differed in the reference point (positive vs negative framing) and the number of favourable and unfavourable information items about political candidates (a positive, neutral and negative candidate profile). In positive framing condition, the concept of an ideal politician was primed; in the negative condition, participants were to think about a bad politician. The effect of independent variables on similarity judgments, affective evaluation, and voting intention was tested. Results: In the positive condition, the analysis showed that the negative effect of additional unfavourable features was greater than the positive effect of additional favourable features in judgements about similarity to the ideal candidate. In negative framing condition, ANOVA was insignificant, showing that neither the addition of positive features nor additional negative information had a significant impact on the similarity to a bad political candidate. To explain this asymmetry, two mediational analyses were conducted that tested the mediating role of affect in the relationship between similarity judgments and voting intention. In both situations the mediating effect was significant, but the comparison of two models showed that the mediation was stronger for a negative framing. Discussion: The research supports the negativity effect and attempts to explain the psychological mechanism behind the positive-negative asymmetry. The results of mediation analyses point to a stronger mediating role of affect in the relationship between cognitive evaluation and voting intention. Such a result suggests that negative comparisons, leading to the activation of negative features, give rise to stronger emotions than positive features of comparable strength. The findings are in line with positive-negative asymmetry, however, by adopting Tversky’s framework of features of similarity, the study integrates the cognitive mechanism of the negativity effect delineated in the contrast model of similarity with its emotional component resulting from the asymmetrical effect of positive and negative emotions on decision-making.

Keywords: affect, framing, negativity effect, positive-negative asymmetry, similarity judgements

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Authors: Nidhi Sharotri, Dhiraj Sud

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Water pollution by pesticides constitutes a serious ecological problem due to their potential toxicity and bioaccumulation. The widespread use of pesticides in industry and agriculture along with their resistance to natural decomposition, biodegradation, chemical and photochemical degradation under typical environmental conditions has resulted in the emergence of these chemicals and their transformed products in natural water. Among AOP’s, heterogeneous photocatalysis using TiO2 as photocatalyst appears as the most emerging destructive technology for mineralization of the pollutant in aquatic streams. Among the various semiconductors (TiO2, ZnO, CdS, FeTiO3, MnTiO3, SrTiO2 and SnO2), TiO2 has proven to be the most efficient photocatalyst for environmental applications due to its biological and chemical inertness, high photo reactivity, non-toxicity, and photo stability. Semiconductor photocatalysts are characterized by an electronic band structure in which valence band and conduction band are separated by a band gap, i.e. a region of forbidden energy. Semiconductor based photocatalysts produces e-/h+ pairs which have been employed for degradation of organic pollutants. The present paper focuses on modification of TiO2 photocatalyst in order to shift its absorption edge towards longer wavelength to make it active under natural light. Semiconductor TiO2 photocatalysts was prepared by doping with anion (N), cation (Mn) and double doped (Mn, N) using greener approach. Titanium isopropoxide is used as titania precursor and ethanedithiol, hydroxyl amine hydrochloride, manganous chloride as sulphur, nitrogen and manganese precursors respectively. Synthesized doped TiO2 nanomaterials are characterized for surface morphology (SEM, TEM), crystallinity (XRD) and optical properties (absorption spectra and band gap). EPR data confirms the substitutional incorporation of Mn2+ in TiO2 lattice. The doping influences the phase transformation of rutile and anatase phase crystal and thereby the absorption spectrum changes were observed. The effect of variation of reaction parameters such as solvent, reaction time and calcination temperature on the yield, surface morphology and optical properties was also investigated. The TEM studies show the particle size of nanomaterials varies from 10-50 nm. The calculated band gap of nanomaterials varies from 2.30-2.60 eV. The photocatalytic degradation of organic pollutant organophosphate pesticide (Quinalphos) has been investigated by studying the changes in UV absorption spectrum and the promising results were obtained under visible light. The complete mineralization of quinalphos has occurred as no intermediates were recorded after 8 hrs of degradation confirmed from the HPLC studies.

Keywords: quinalphos, doped-TiO2, mineralization, EPR

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Authors: A. Hamza, H. Kathyayini, N. Nagaraju

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Aluminophosphates, both amorphous and crystalline materials find applications as adsorbents, ceramics, and pigments and as catalysts/catalyst supports in organic fine chemical synthesis. Most of the applications are varied depending on the type of metal incorporated, particle size, surface area, porosity and morphology of aluminophosphate. The porous and surface properties of these materials are normally fine-tuned by adopting various preparation methodologies. Numerous crystalline microporous and mesoporous aluminophosphates and metal-aluminophosphates have been reported in literature, in which the synthesis has been carried out by using structure directing organic molecules/surfactants. In present work, amorphous aluminophosphate (AlP) and metal-aluminophosphates MAlP (M = Cu, Zn, Cr, Fe, Ce and Zr) and their mixed forms M-1M2AlP are prepared under a typical precipitation condition, i.e. at low temperature in order to keep the Von-Weirmann relative super saturation of the precipitating medium and obtain small size precipitate particles. These materials are prepared without using any surfactants. All materials are thoroughly characterised for surface and bulk properties by N2 adsorption-desorption technique, XRD, FT-IR, TG and SEM. The materials are also analysed for the amount and the strength of their surface acid sites, by NH3-TPD and CO2-TPD techniques respectively. All the materials prepared in the work are investigated for their catalytic activity in following applications in the synthesis of industrially important Jasminaldehyde via, aldol condensation of n-heptanal and benzaldehyde, in the synthesis of biologically important chalcones by Claisen-shmidth condensation of benzaldehyde and substituted chalcones. The effect of the amount of the catalysts, duration of the reaction, temperature of the reaction, molar ratio of the reactants has been studied. The porosity of pure aluminophosphate is found to be changed significantly by the incorporation of transition metals during preparation of aluminophosphate. The pore size increased from microporous to mesoporous and finally to macroporous by following order of metals Cu = Zn < Cr < Ce < Fe = Zr. The change in surface area and porosity of double metal-aluminophosphates depended on the concentration of both the metals. The acidity of aluminophosphate is either increased or decreased which depended on the type and valence of metals loaded. A good number of basic sites are created in metal-aluminophosphates irrespective of the metals used. A maximum catalytic activity for synthesis of both jasminaldehyde and chalcone is obtained by FeAlP as catalysts; these materials are characterized by decreased strength and concentration of acidic sites with optimum level basic sites.

Keywords: amorphous metal-aluminophosphates, surface properties, acidic-basic properties, Aldol, Claisen-Shmidth condensation, jasminaldehyde, chalcone

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Authors: James Rigor Camacho, Wansu Lim

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Over the last few years, the development of new wearable and processing technologies has accelerated in order to harness physiological data such as electroencephalograms (EEGs) for EEG-based applications. EEG has been demonstrated to be a source of emotion recognition signals with the highest classification accuracy among physiological signals. However, when emotion recognition systems are used for real-time classification, the training unit is frequently left to run offline or in the cloud rather than working locally on the edge. That strategy has hampered research, and the full potential of using an edge AI device has yet to be realized. Edge AI devices are computers with high performance that can process complex algorithms. It is capable of collecting, processing, and storing data on its own. It can also analyze and apply complicated algorithms like localization, detection, and recognition on a real-time application, making it a powerful embedded device. The NVIDIA Jetson series, specifically the Jetson Nano device, was used in the implementation. The cEEGrid, which is integrated to the open-source brain computer-interface platform (OpenBCI), is used to collect EEG signals. An EEG-based real-time emotion recognition system on Edge AI is proposed in this paper. To perform graphical spectrogram categorization of EEG signals and to predict emotional states based on input data properties, machine learning-based classifiers were used. Until the emotional state was identified, the EEG signals were analyzed using the K-Nearest Neighbor (KNN) technique, which is a supervised learning system. In EEG signal processing, after each EEG signal has been received in real-time and translated from time to frequency domain, the Fast Fourier Transform (FFT) technique is utilized to observe the frequency bands in each EEG signal. To appropriately show the variance of each EEG frequency band, power density, standard deviation, and mean are calculated and employed. The next stage is to identify the features that have been chosen to predict emotion in EEG data using the K-Nearest Neighbors (KNN) technique. Arousal and valence datasets are used to train the parameters defined by the KNN technique.Because classification and recognition of specific classes, as well as emotion prediction, are conducted both online and locally on the edge, the KNN technique increased the performance of the emotion recognition system on the NVIDIA Jetson Nano. Finally, this implementation aims to bridge the research gap on cost-effective and efficient real-time emotion recognition using a resource constrained hardware device, like the NVIDIA Jetson Nano. On the cutting edge of AI, EEG-based emotion identification can be employed in applications that can rapidly expand the research and implementation industry's use.

Keywords: edge AI device, EEG, emotion recognition system, supervised learning algorithm, sensors

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Authors: Kathrin F. Schneider, Luis Xavier Unda Galarza

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In our modern world, few are the areas that are not permeated by digitalization: we use digital tools for work, study, entertainment, and daily life. Since technology changes rapidly, skills must adapt to the new reality, which gives a dynamic dimension to the set of skills necessary for people's academic, professional, and personal success. The concept of 21st-century digital skills, which includes skills such as collaboration, communication, digital literacy, citizenship, problem-solving, critical thinking, interpersonal skills, creativity, and productivity, have been widely discussed in the literature. Digital transformation has opened many economic opportunities for entrepreneurs for the development of their products, financing possibilities, and product distribution. One of the biggest advantages is the reduction in cost for the entrepreneur, which has opened doors not only for the entrepreneur or the entrepreneurial team but also for corporations through intrapreneurship. The development of students' general literacy level and their digital competencies is crucial for improving the effectiveness and efficiency of the learning process, as well as for students' adaptation to the constantly changing labor market. The digital economy allows a free substantial increase in the supply share of conditional and also innovative products; this is mainly achieved through 5 ways to reduce costs according to the conventional digital economy: search costs, replication, transport, tracking, and verification. Digital entrepreneurship worldwide benefits from such achievements. There is an expansion and democratization of entrepreneurship thanks to the use of digital technologies. The digital transformation that has been taking place in recent years is more challenging for developing countries, as they have fewer resources available to carry out this transformation while offering all the necessary support in terms of cybersecurity and educating their people. The degree of digitization (use of digital technology) in a country and the levels of digital literacy of its people often depend on the economic level and situation of the country. Telefónica's Digital Life Index (TIDL) scores are strongly correlated with country wealth, reflecting the greater resources that richer countries can contribute to promoting "Digital Life". According to the Digitization Index, Ecuador is in the group of "emerging countries", while Chile, Colombia, Brazil, Argentina, and Uruguay are in the group of "countries in transition". According to Herrera Espinoza et al. (2022), there are startups or digital ventures in Ecuador, especially in certain niches, but many of the ventures do not exceed six months of creation because they arise out of necessity and not out of the opportunity. However, there is a lack of relevant research, especially empirical research, to have a clearer vision. Through a self-report questionnaire, the digital skills of students will be measured in an Ecuadorian private university, according to the skills identified as the six 21st-century skills. The results will be put to the test against the variable of the intention to start a digital venture measured using the theory of planned behavior (TPB). The main hypothesis is that high digital competence is positively correlated with the intention to start digital entrepreneurship.

Keywords: new literacies, digital transformation, 21st century skills, theory of planned behavior, digital entrepreneurship

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Authors: Pau Rodriguez, Jordi Gonzalez, Josep M. Gonfaus, Xavier Roca

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Image sharing in social networks has increased exponentially in the past years. Officially, there are 600 million Instagrammers uploading around 100 million photos and videos per day. Consequently, there is a need for developing new tools to understand the content expressed in shared images, which will greatly benefit social media communication and will enable broad and promising applications in education, advertisement, entertainment, and also psychology. Following these trends, our work aims to take advantage of the existing relationship between text and personality, already demonstrated by multiple researchers, so that we can prove that there exists a relationship between images and personality as well. To achieve this goal, we consider that images posted on social networks are typically conditioned on specific words, or hashtags, therefore any relationship between text and personality can also be observed with those posted images. Our proposal makes use of the most recent image understanding models based on neural networks to process the vast amount of data generated by social users to determine those images most correlated with personality traits. The final aim is to train a weakly-supervised image-based model for personality assessment that can be used even when textual data is not available, which is an increasing trend. The procedure is described next: we explore the images directly publicly shared by users based on those accompanying texts or hashtags most strongly related to personality traits as described by the OCEAN model. These images will be used for personality prediction since they have the potential to convey more complex ideas, concepts, and emotions. As a result, the use of images in personality questionnaires will provide a deeper understanding of respondents than through words alone. In other words, from the images posted with specific tags, we train a deep learning model based on neural networks, that learns to extract a personality representation from a picture and use it to automatically find the personality that best explains such a picture. Subsequently, a deep neural network model is learned from thousands of images associated with hashtags correlated to OCEAN traits. We then analyze the network activations to identify those pictures that maximally activate the neurons: the most characteristic visual features per personality trait will thus emerge since the filters of the convolutional layers of the neural model are learned to be optimally activated depending on each personality trait. For example, among the pictures that maximally activate the high Openness trait, we can see pictures of books, the moon, and the sky. For high Conscientiousness, most of the images are photographs of food, especially healthy food. The high Extraversion output is mostly activated by pictures of a lot of people. In high Agreeableness images, we mostly see flower pictures. Lastly, in the Neuroticism trait, we observe that the high score is maximally activated by animal pets like cats or dogs. In summary, despite the huge intra-class and inter-class variabilities of the images associated to each OCEAN traits, we found that there are consistencies between visual patterns of those images whose hashtags are most correlated to each trait.

Keywords: emotions and effects of mood, social impact theory in social psychology, social influence, social structure and social networks

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Authors: Anna V. Zaporozhchenko, Dmytro Kutnyakhov, Katherina Medjanik, Christian Tusche, Hans-Joachim Elmers, Olena Fedchenko, Sergey Chernov, Martin Ellguth, Sergej A. Nepijko, Gerd Schoenhense

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Graphene reveals a unique electronic structure that predetermines many intriguing properties such as massless charge carriers, optical transparency and high velocity of fermions at the Fermi level, opening a wide horizon of future applications. Hence, a detailed investigation of the electronic structure of graphene is crucial. The method of choice is angular resolved photoelectron spectroscopy ARPES. Here we present experiments using time-of-flight (ToF) momentum microscopy, being an alternative way of ARPES using full-field imaging of the whole Brillouin zone (BZ) and simultaneous acquisition of up to several 100 energy slices. Unlike conventional ARPES, k-microscopy is not limited in simultaneous k-space access. We have recorded the whole first BZ of graphene on Ir(111) including all six Dirac cones. As excitation source we used synchrotron radiation from BESSY II (Berlin) at the U125-2 NIM, providing linearly polarized (both polarizations p- and s-) VUV radiation. The instrument uses a delay-line detector for single-particle detection up the 5 Mcps range and parallel energy detection via ToF recording. In this way, we gather a 3D data stack I(E,kx,ky) of the full valence electronic structure in approx. 20 mins. Band dispersion stacks were measured in the energy range of 14 eV up to 23 eV with steps of 1 eV. The linearly-dispersing graphene bands for all six K and K’ points were simultaneously recorded. We find clear features of hybridization with the substrate, in particular in the linear dichroism in the angular distribution (LDAD). Recording of the whole Brillouin zone of graphene/Ir(111) revealed new features. First, the intensity differences (i.e. the LDAD) are very sensitive to the interaction of graphene bands with substrate bands. Second, the dark corridors are investigated in detail for both, p- and s- polarized radiation. They appear as local distortions of photoelectron current distribution and are induced by quantum mechanical interference of graphene sublattices. The dark corridors are located in different areas of the 6 Dirac cones and show chirality behaviour with a mirror plane along vertical axis. Moreover, two out of six show an oval shape while the rest are more circular. It clearly indicates orientation dependence with respect to E vector of incident light. Third, a pattern of faint but very sharp lines is visible at energies around 22eV that strongly remind on Kikuchi lines in diffraction. In conclusion, the simultaneous study of all six Dirac cones is crucial for a complete understanding of dichroism phenomena and the dark corridor.

Keywords: band structure, graphene, momentum microscopy, LDAD

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Authors: Ernest Moles, Patricia Urbán, María Belén Jiménez-Díaz, Sara Viera-Morilla, Iñigo Angulo-Barturen, Maria Antònia Busquets, Xavier Fernàndez-Busquets

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Bearing in mind the absence of an effective vaccine against malaria and its severe clinical manifestations causing nearly half a million deaths every year, this disease represents nowadays a major threat to life. Besides, the basic rationale followed by currently marketed antimalarial approaches is based on the administration of drugs on their own, promoting the emergence of drug-resistant parasites owing to the limitation in delivering drug payloads into the parasitized erythrocyte high enough to kill the intracellular pathogen while minimizing the risk of causing toxic side effects to the patient. Such dichotomy has been successfully addressed through the specific delivery of immunoliposome (iLP)-encapsulated antimalarials to Plasmodium falciparum-infected red blood cells (pRBCs). Unfortunately, this strategy has not progressed towards clinical applications, whereas in vitro assays rarely reach drug efficacy improvements above 10-fold. Here, we show that encapsulation efficiencies reaching >96% can be achieved for the weakly basic drugs chloroquine (CQ) and primaquine using the pH gradient active loading method in liposomes composed of neutrally charged, saturated phospholipids. Targeting antibodies are best conjugated through their primary amino groups, adjusting chemical crosslinker concentration to retain significant antigen recognition. Antigens from non-parasitized RBCs have also been considered as targets for the intracellular delivery of drugs not affecting the erythrocytic metabolism. Using this strategy, we have obtained unprecedented nanocarrier targeting to early intraerythrocytic stages of the malaria parasite for which there is a lack of specific extracellular molecular tags. Polyethylene glycol-coated liposomes conjugated with monoclonal antibodies specific for the erythrocyte surface protein glycophorin A (anti-GPA iLP) were capable of targeting 100% RBCs and pRBCs at the low concentration of 0.5 μM total lipid in the culture, with >95% of added iLPs retained into the cells. When exposed for only 15 min to P. falciparum in vitro cultures synchronized at early stages, free CQ had no significant effect over parasite viability up to 200 nM drug, whereas iLP-encapsulated 50 nM CQ completely arrested its growth. Furthermore, when assayed in vivo in P. falciparum-infected humanized mice, anti-GPA iLPs cleared the pathogen below detectable levels at a CQ dose of 0.5 mg/kg. In comparison, free CQ administered at 1.75 mg/kg was, at most, 40-fold less efficient. Our data suggest that this significant improvement in drug antimalarial efficacy is in part due to a prophylactic effect of CQ found by the pathogen in its host cell right at the very moment of invasion.

Keywords: immunoliposomal nanoparticles, malaria, prophylactic-therapeutic polyvalent activity, targeted drug delivery

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Authors: Subhojyoti Chatterjee, Peter J. Mahon, Feng Wang

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Resveratrol (RvL), a phenolic compound, is a key ingredient in wine and tomatoes that has been studied over the years because of its important bioactivities such as anti-oxidant, anti-aging and antimicrobial properties. Out of the two isomeric forms of resveratrol i.e. trans and cis, the health benefit is primarily associated with the trans form. Thus, studying the structural properties of the isomers will not only provide an insight into understanding the RvL isomers, but will also help in designing parameters for differentiation in order to achieve 99.9% purity of trans-RvL. In the present study, density function theory (DFT) study is conducted, using the B3LYP/6-311++G** model to explore the through bond and through space intramolecular interactions. Properties such as vibrational spectroscopy (IR and Raman), nuclear magnetic resonance (NMR) spectra, excess orbital energy spectrum (EOES), energy based decomposition analyses (EDA) and Fukui function are calculated. It is discovered that the structure of trans-RvL, although it is C1 non-planar, the backbone non-H atoms are nearly in the same plane; whereas the cis-RvL consists of two major planes of R1 and R2 that are not in the same plane. The absence of planarity gives rise to a H-bond of 2.67Å in cis-RvL. Rotation of the C(5)-C(8) single bond in trans-RvL produces higher energy barriers since it may break the (planar) entire conjugated structure; while such rotation in cis-RvL produces multiple minima and maxima depending on the positions of the rings. The calculated FT-IR spectrum shows very different spectral features for trans and cis-RvL in the region 900 – 1500 cm-1, where the spectral peaks at 1138-1158 cm-1 are split in cis-RvL compared to a single peak at 1165 cm-1 in trans-RvL. In the Raman spectra, there is significant enhancement of cis-RvL in the region above 3000cm-1. Further, the carbon chemical environment (13C NMR) of the RvL molecule exhibit a larger chemical shift for cis-RvL compared to trans-RvL (Δδ = 8.18 ppm) for the carbon atom C(11), indicating that the chemical environment of the C group in cis-RvL is more diverse than its other isomer. The energy gap between highest occupied molecular orbital (HOMO) and the lowest occupied molecular orbital (LUMO) is 3.95 eV for trans and 4.35 eV for cis-RvL. A more detailed inspection using the recently developed EOES revealed that most of the large energy differences i.e. Δεcis-trans > ±0.30 eV, in their orbitals are contributed from the outer valence shell. They are MO60 (HOMO), MO52-55 and MO46. The active sites that has been captured by Fukui function (f + > 0.08) are associated with the stilbene C=C bond of RvL and cis-RvL is more active at these sites than in trans-RvL, as cis orientation breaks the large conjugation of trans-RvL so that the hydroxyl oxygen’s are more active in cis-RvL. Finally, EDA highlights the interaction energy (ΔEInt) of the phenolic compound, where trans is preferred over the cis-RvL (ΔΔEi = -4.35 kcal.mol-1) isomer. Thus, these quantum mechanics results could help in unwinding the diversified beneficial activities associated with resveratrol.

Keywords: resveratrol, FT-IR, Raman, NMR, excess orbital energy spectrum, energy decomposition analysis, Fukui function

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Authors: Anastasia Schnitzer, Oliver Rehren

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Mental health has become an increasingly important topic in society in recent years, not least due to the challenges posed by the corona pandemic. Along with this, the public has become more and more aware that a lack of enlightenment and proper coping mechanisms may result in a notable risk to develop mental disorders. Yet, there are still many biases against those affected, which are further connected to issues of stigmatization and societal exclusion. One of the main strategies to combat these forms of prejudice and stigma is to induce intergroup contact. More specifically, the Intergroup Contact Theory states engaging in certain types of contact with members of marginalized groups may be an effective way to improve attitudes towards these groups. However, due to the persistent prejudice and stigmatization, affected individuals often do not dare to speak openly about their mental disorders, so that intergroup contact often goes unnoticed. As a result, many people only experience conscious contact with individuals with a mental disorder through media. As an analogy to the Intergroup Contact Theory, the Parasocial Contact Hypothesis proposes that repeatedly being exposed to positive media representations of outgroup members can lead to a reduction of negative prejudices and attitudes towards this outgroup. While there is a growing body of research on the merit of this mechanism, measurements often only consist of 'positive' or 'negative' parasocial contact conditions (or examine the valence or quality of the previous contact with the outgroup); meanwhile, more specific conditions are often neglected. The current study aims to tackle this shortcoming. By scrutinizing the potential of contemporary series as a narrative framework of high quality, we strive to elucidate more detailed aspects of beneficial parasocial contact -for the sake of reducing prejudice and stigma towards individuals with mental disorders. Thus, a two-factorial between-subject online panel study with three measurement points was conducted (N = 95). Participants were randomly assigned to one of two groups, having to watch episodes of either a series with a narrative framework of high (Quality-TV) or low quality (Continental-TV), with one-week interval in-between the episodes. Suitable series were determined with the help of a pretest. Prejudice and stigma towards people with mental disorders were measured at the beginning of the study, before and after each episode, and in a final follow-up one week after the last two episodes. Additionally, parasocial interaction (PSI), quality of contact (QoC), and transportation were measured several times. Based on these data, multivariate multilevel analyses were performed in R using the lavaan package. Latent growth models showed moderate to high increases in QoC and PSI as well as small to moderate decreases in stigma and prejudice over time. Multilevel path analysis with individual and group levels further revealed that a qualitative narrative framework leads to a higher quality of contact experience, which then leads to lower prejudice and stigma, with effects ranging from moderate to high.

Keywords: prejudice, quality of contact, parasocial contact, narrative framework

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Authors: Shanaka Gunasekara, Maleen Jayasuriya, Nalin Harischandra, Lilantha Samaranayake, Gamini Dissanayake

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One serious facet of the worsening Human-Elephant conflict (HEC) in nations such as Sri Lanka involves elephant-train collisions. Endangered Asian elephants are maimed or killed during such accidents, which also often result in orphaned or disabled elephants, contributing to the phenomenon of lone elephants. These lone elephants are found to be more likely to attack villages and showcase aggressive behaviour, which further exacerbates the overall HEC. Furthermore, Railway Services incur significant financial losses and disruptions to services annually due to such accidents. Most elephant-train collisions occur due to a lack of adequate reaction time. This is due to the significant stopping distance requirements of trains, as the full braking force needs to be avoided to minimise the risk of derailment. Thus, poor driver visibility at sharp turns, nighttime operation, and poor weather conditions are often contributing factors to this problem. Initial investigations also indicate that most collisions occur in localised “hotspots” where elephant pathways/corridors intersect with railway tracks that border grazing land and watering holes. Taking these factors into consideration, this work proposes the leveraging of recent developments in Convolutional Neural Network (CNN) technology to detect elephants using an RGB/infrared capable camera around known hotspots along the railway track. The CNN was trained using a curated dataset of elephants collected on field visits to elephant sanctuaries and wildlife parks in Sri Lanka. With this vision-based detection system at its core, a prototype unit of an early warning system was designed and tested. This weatherised and waterproofed unit consists of a Reolink security camera which provides a wide field of view and range, an Nvidia Jetson Xavier computing unit, a rechargeable battery, and a solar panel for self-sufficient functioning. The prototype unit was designed to be a low-cost, low-power and small footprint device that can be mounted on infrastructures such as poles or trees. If an elephant is detected, an early warning message is communicated to the train driver using the GSM network. A mobile app for this purpose was also designed to ensure that the warning is clearly communicated. A centralized control station manages and communicates all information through the train station network to ensure coordination among important stakeholders. Initial results indicate that detection accuracy is sufficient under varying lighting situations, provided comprehensive training datasets that represent a wide range of challenging conditions are available. The overall hardware prototype was shown to be robust and reliable. We envision a network of such units may help contribute to reducing the problem of elephant-train collisions and has the potential to act as an important surveillance mechanism in dealing with the broader issue of human-elephant conflicts.

Keywords: computer vision, deep learning, human-elephant conflict, wildlife early warning technology

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Authors: Serdar Delice, Mehmet Isik, Nizami Hasanli, Kadir Goksen

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Researchers have donated great interest to ternary and quaternary semiconductor compounds especially with the improvement of the optoelectronic technology. The quaternary compound Tl2Ga2Se3S which was grown by Bridgman method carries the properties of ternary thallium chalcogenides group of semiconductors with layered structure. This compound can be formed from TlGaSe2 crystals replacing the one quarter of selenium atom by sulfur atom. Although Tl2Ga2Se3S crystals are not intentionally doped, some unintended defect types such as point defects, dislocations and stacking faults can occur during growth processes of crystals. These defects can cause undesirable problems in semiconductor materials especially produced for optoelectronic technology. Defects of various types in the semiconductor devices like LEDs and field effect transistor may act as a non-radiative or scattering center in electron transport. Also, quick recombination of holes with electrons without any energy transfer between charge carriers can occur due to the existence of defects. Therefore, the characterization of defects may help the researchers working in this field to produce high quality devices. Thermoluminescence (TL) is an effective experimental method to determine the kinetic parameters of trap centers due to defects in crystals. In this method, the sample is illuminated at low temperature by a light whose energy is bigger than the band gap of studied sample. Thus, charge carriers in the valence band are excited to delocalized band. Then, the charge carriers excited into conduction band are trapped. The trapped charge carriers are released by heating the sample gradually and these carriers then recombine with the opposite carriers at the recombination center. By this way, some luminescence is emitted from the samples. The emitted luminescence is converted to pulses by using an experimental setup controlled by computer program and TL spectrum is obtained. Defect characterization of Tl2Ga2Se3S single crystals has been performed by TL measurements at low temperatures between 10 and 300 K with various heating rate ranging from 0.6 to 1.0 K/s. The TL signal due to the luminescence from trap centers revealed one glow peak having maximum temperature of 36 K. Curve fitting and various heating rate methods were used for the analysis of the glow curve. The activation energy of 13 meV was found by the application of curve fitting method. This practical method established also that the trap center exhibits the characteristics of mixed (general) kinetic order. In addition, various heating rate analysis gave a compatible result (13 meV) with curve fitting as the temperature lag effect was taken into consideration. Since the studied crystals were not intentionally doped, these centers are thought to originate from stacking faults, which are quite possible in Tl2Ga2Se3S due to the weakness of the van der Waals forces between the layers. Distribution of traps was also investigated using an experimental method. A quasi-continuous distribution was attributed to the determined trap centers.

Keywords: chalcogenides, defects, thermoluminescence, trap centers

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Authors: Augustas Vaitkevicius, Mikhail Korjik, Eugene Tretyak, Ekaterina Trusova, Gintautas Tamulaitis

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Silicate materials are widely used as luminescent materials in amorphous and crystalline phase. Lithium silicate glass is popular for making neutron sensitive scintillation glasses. Cerium-doped single crystalline silicates of rare earth elements and yttrium have been demonstrated to be good scintillation materials. Due to their high thermal and photo-stability, silicate glass ceramics are supposed to be suitable materials for producing light converters for high power white light emitting diodes. In this report, the influence of glass composition and crystallization on photoluminescence (PL) of different silicate glasses was studied. Barium (BaO-2SiO₂) and lithium (Li₂O-2SiO₂) glasses were under study. Cerium, dysprosium, erbium and europium ions as well as their combinations were used for doping. The influence of crystallization was studied after transforming the doped glasses into glass ceramics by heat treatment in the temperature range of 550-850 degrees Celsius for 1 hour. The study was carried out by comparing the photoluminescence (PL) spectra, spatial distributions of PL parameters and quantum efficiency in the samples under study. The PL spectra and spatial distributions of their parameters were obtained by using confocal PL microscopy. A WITec Alpha300 S confocal microscope coupled with an air cooled CCD camera was used. A CW laser diode emitting at 405 nm was exploited for excitation. The spatial resolution was in sub-micrometer domain in plane and ~1 micrometer perpendicularly to the sample surface. An integrating sphere with a xenon lamp coupled with a monochromator was used to measure the external quantum efficiency. All measurements were performed at room temperature. Chromatic properties of the light emission from the glasses and glass ceramics have been evaluated. We observed that the quantum efficiency of the glass ceramics is higher than that of the corresponding glass. The investigation of spatial distributions of PL parameters revealed that heat treatment of the glasses leads to a decrease in sample homogeneity. In the case of BaO-2SiO₂: Eu, 10 micrometer long needle-like objects are formed, when transforming the glass into glass ceramics. The comparison of PL spectra from within and outside the needle-like structure reveals that the ratio between intensities of PL bands associated with Eu²⁺ and Eu³⁺ ions is larger in the bright needle-like structures. This indicates a higher degree of crystallinity in the needle-like objects. We observed that the spectral positions of the PL bands are the same in the background and the needle-like areas, indicating that heat treatment imposes no significant change to the valence state of the europium ions. The evaluation of chromatic properties confirms applicability of the glasses under study for fabrication of white light sources with high thermal stability. The ability to combine barium and lithium glass matrixes and doping by Eu, Ce, Dy, and Tb enables optimization of chromatic properties.

Keywords: glass ceramics, luminescence, phosphor, silicate

Procedia PDF Downloads 282

Authors: Hollie Ashworth, Sarah Heath, Nick Bryan, Liam Abrahamsen, Simon Kellet

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Sellafield has a number of fuel storage ponds, some of which have been open to the air for a number of decades. This has caused corrosion of the fuel resulting in a release of some activity into solution, reduced water clarity, and accumulation of sludge at the bottom of the pond consisting of brucite (Mg(OH)2) and other uranium corrosion products. Both of these phases are also present as colloidal material. 90Sr and 137Cs are known to constitute a small volume of the radionuclides present in the pond, but a large fraction of the activity, thus they are most at risk of challenging effluent discharge limits. Organic molecules are known to be present also, due to the ponds being open to the air, with occasional algal blooms restricting visibility further. The contents of the pond need to be retrieved and safely stored, but dealing with such a complex, undefined inventory poses a unique challenge. This work aims to determine and understand the sorption-desorption interactions of 90Sr and 137Cs to brucite and uranium phases, with and without the presence of organic molecules from chemical degradation and bio-organisms. The influence of organics on these interactions has not been widely studied. Partitioning of these radionuclides and organic molecules has been determined through LSC, ICP-AES/MS, and UV-vis spectrophotometry coupled with ultrafiltration in both binary and ternary systems. Further detailed analysis into the surface and bonding environment of these components is being investigated through XAS techniques and PHREEQC modelling. Experiments were conducted in CO2-free or N2 atmosphere across a high pH range in order to best simulate conditions in the pond. Humic acid used in brucite systems demonstrated strong competition against 90Sr for the brucite surface regardless of the order of addition of components. Variance of pH did have a small effect, however this range (10.5-11.5) is close to the pHpzc of brucite, causing the surface to buffer the solution pH towards that value over the course of the experiment. Sorption of 90Sr to UO2 obeyed Ho’s rate equation and demonstrated a slow second-order reaction with respect to the sharing of valence electrons from the strontium atom, with the initial rate clearly dependent on pH, with the equilibrium concentration calculated at close to 100% sorption. There was no influence of humic acid seen when introduced to these systems. Sorption of 137Cs to UO3 was significant, with more than 95% sorbed in just over 24 hours. Again, humic acid showed no influence when introduced into this system. Both brucite and uranium based systems will be studied with the incorporation of cyanobacterial cultures harvested at different stages of growth. Investigation of these systems provides insight into, and understanding of, the effect of organics on radionuclide partitioning to brucite and uranium phases at high pH. The majority of sorption-desorption work for radionuclides has been conducted at neutral to acidic pH values, and mostly without organics. These studies are particularly important for the characterisation of legacy wastes at Sellafield, with a view to their safe retrieval and storage.

Keywords: caesium, legacy wastes, organics, sorption-desorption, strontium, uranium

Procedia PDF Downloads 248

Authors: Jatziri Y. Moreno-Martinez, Arturo Galvan, Xavier Chavez Cardenas, Hiram Arroyo

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Several methods have been utilized to study the prediction of cracking of concrete structural under loading. The finite element analysis is an alternative that shows good results. The aim of this work was the numerical study of the width crack in reinforced concrete beams with dapped ends, these are frequently found in bridge girders and precast concrete construction. Properly restricting cracking is an important aspect of the design in dapped ends, it has been observed that the cracks that exceed the allowable widths are unacceptable in an aggressive environment for reinforcing steel. For simulating the crack width, the discrete crack approach was considered by means of a Cohesive Zone (CZM) Model using a function to represent the crack opening. Two cases of dapped-end were constructed and tested in the laboratory of Structures and Materials of Engineering Institute of UNAM. The first case considers a reinforcement based on hangers as well as on vertical and horizontal ring, the second case considers 50% of the vertical stirrups in the dapped end to the main part of the beam were replaced by an equivalent area (vertically projected) of diagonal bars under. The loading protocol consisted on applying symmetrical loading to reach the service load. The models were performed using the software package ANSYS v. 16.2. The concrete structure was modeled using three-dimensional solid elements SOLID65 capable of cracking in tension and crushing in compression. Drucker-Prager yield surface was used to include the plastic deformations. The reinforcement was introduced with smeared approach. Interface delamination was modeled by traditional fracture mechanics methods such as the nodal release technique adopting softening relationships between tractions and the separations, which in turn introduce a critical fracture energy that is also the energy required to break apart the interface surfaces. This technique is called CZM. The interface surfaces of the materials are represented by a contact elements Surface-to-Surface (CONTA173) with bonded (initial contact). The Mode I dominated bilinear CZM model assumes that the separation of the material interface is dominated by the displacement jump normal to the interface. Furthermore, the opening crack was taken into consideration according to the maximum normal contact stress, the contact gap at the completion of debonding, and the maximum equivalent tangential contact stress. The contact elements were placed in the crack re-entrant corner. To validate the proposed approach, the results obtained with the previous procedure are compared with experimental test. A good correlation between the experimental and numerical Load-Displacement curves was presented, the numerical models also allowed to obtain the load-crack width curves. In these two cases, the proposed model confirms the capability of predicting the maximum crack width, with an error of ± 30 %. Finally, the orientation of the crack is a fundamental for the prediction of crack width. The results regarding the crack width can be considered as good from the practical point view. Load-Displacement curve of the test and the location of the crack were able to obtain favorable results.

Keywords: cohesive zone model, dapped-end beams, discrete crack approach, finite element analysis

Procedia PDF Downloads 137

Authors: Helena Pera, Arcadi Sanmartin, Albert Falques, Rafael Rebolo, Xavier Ametller, Heiko Zillgen, Cecile Prum, Boris Even, Eric Kapornyai

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Sheet piles system can be an interesting solution when dealing with harbors or quays designs. However, current design methods lead to conservative approaches due to the lack of specific basis of design. For instance, some design features still deal with pseudo-static approaches, although being a dynamic problem. Under this concern, the study particularly focuses on hydrodynamic water pressure definition and stability analysis of sheet pile system under seismic loads. During a seismic event, seawater produces hydrodynamic pressures on structures. Currently, design methods introduce hydrodynamic forces by means of Westergaard formulation and Eurocodes recommendations. They apply constant hydrodynamic pressure on the front sheet pile during the entire earthquake. As a result, the hydrodynamic load may represent 20% of the total forces produced on the sheet pile. Nonetheless, some studies question that approach. Hence, this study assesses the soil-structure-fluid interaction of sheet piles under seismic action in order to evaluate if current design strategies overestimate hydrodynamic pressures. For that purpose, this study performs various simulations by Plaxis 2D, a well-known geotechnical software, and CFD models, which treat fluid dynamic behaviours. Knowing that neither Plaxis nor CFD can resolve a soil-fluid coupled problem, the investigation imposes sheet pile displacements from Plaxis as input data for the CFD model. Then, it provides hydrodynamic pressures under seismic action, which fit theoretical Westergaard pressures if calculated using the acceleration at each moment of the earthquake. Thus, hydrodynamic pressures fluctuate during seismic action instead of remaining constant, as design recommendations propose. Additionally, these findings detect that hydrodynamic pressure contributes a 5% to the total load applied on sheet pile due to its instantaneous nature. These results are in line with other studies that use added masses methods for hydrodynamic pressures. Another important feature in sheet pile design is the assessment of the geotechnical overall stability. It uses pseudo-static analysis since the dynamic analysis cannot provide a safety calculation. Consequently, it estimates the seismic action. One of its relevant factors is the selection of the seismic reduction factor. A huge amount of studies discusses the importance of it but also about all its uncertainties. Moreover, current European standards do not propose a clear statement on that, and they recommend using a reduction factor equal to 1. This leads to conservative requirements when compared with more advanced methods. Under this situation, the study calibrates seismic reduction factor by fitting results from pseudo-static to dynamic analysis. The investigation concludes that pseudo-static analyses could reduce seismic action by 40-50%. These results are in line with some studies from Japanese and European working groups. In addition, it seems suitable to account for the flexibility of the sheet pile-soil system. Nevertheless, the calibrated reduction factor is subjected to particular conditions of each design case. Further research would contribute to specifying recommendations for selecting reduction factor values in the early stages of the design. In conclusion, sheet pile design still has chances for improving its design methodologies and approaches. Consequently, design could propose better seismic solutions thanks to advanced methods such as findings of this study.

Keywords: computational fluid dynamics, hydrodynamic pressures, pseudo-static analysis, quays, seismic design, steel sheet pile

Procedia PDF Downloads 118