Search results for: functional indicators

Authors: Tahani Amutairi, Paul May, Neil Allan

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Many properties of semiconductor materials (mechanical, electronic, magnetic, and optical) can be significantly modified by introducing a point defect. Diamond offers extraordinary properties as a semiconductor, and doping seems to be a viable method of solving the problem associated with the fabrication of diamond-based electronic devices in order to exploit those properties. The dopants are believed to play a significant role in reducing the energy barrier to conduction and controlling the mobility of the carriers and the resistivity of the film. Although it has been proven that the n-type diamond semiconductor can be obtained with phosphorus doping, the resulting ionisation energy and mobility are still inadequate for practical application. Theoretical studies have revealed that this is partly because the effects of the many phosphorus atoms incorporated in the diamond lattice are compensated by acceptor states. Using spin-polarised hybrid density functional theory and a supercell approach, we explored the effects of bonding one N atom to a P in adjacent substitutional sites in diamond. A range of hybrid functional, including HSE06, B3LYP, PBE0, PBEsol0, and PBE0-13, were used to calculate the formation, binding, and ionisation energies, in order to explore the solubility and stability of the point defect. The equilibrium geometry and the magnetic and electronic structures were analysed and presented in detail. The defect introduces a unique reconstruction in a diamond where one of the C atoms coordinated with the N atom involved in the elongated C-N bond and creates a new bond with the P atom. The simulated infrared spectra of phosphorus-nitrogen defects were investigated with different supercell sizes and found to contain two sharp peaks at the edges of the spectrum, one at a high frequency 1,379 cm⁻¹ and the second appearing at the end range, 234 cm⁻¹, as obtained with the largest supercell (216).

Keywords: DFT, HSE06, B3LYP, PBE0, PBEsol0, PBE0-13

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Authors: Shivani Khare

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It is of paramount concern for economists to uncover the factors that determine human capital development, considered now to be one of the major factors behind economic growth and development. However, no human action is isolated but rather works within the set-up of the society. In recent years, a new field of investigation has come up that analyses the relationships that exist between social and human capital. Along these lines, this paper explores the effect of social capital on the indicators of human capital development – life expectancy at birth, mean years of schooling, and per capita income. The applied part of the analysis is performed using a panel data model for OECD countries and by using a series of chronological periods that within the 2005–2020 time frame.

Keywords: social capital, human capital development, trust, social networks, socioeconomics

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Authors: Li Donghong, Peng Fuyang, Yang Guanghua, Su Xiaoyan

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Using open source code is a popular method of software development. How to evaluate the quality of software becomes more important. This paper introduces an evaluation model. The model evaluates the quality from four dimensions: technology, production, management, and development. Each dimension includes many indicators. The weight of indicator can be modified according to the purpose of evaluation. The paper also introduces a method of using the model. The evaluating result can provide good advice for evaluating or purchasing the software.

Keywords: evaluation model, software quality, open source code, evaluation indicator

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Authors: Hong Je Kang, Young Chae Choi, Jin Sung Park, Isac Kim

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Purpose: Osteoporotic fractures are an important among postmenopausal women. When osteoporotic distal radial fractures occur, osteoporosis must be treated to prevent the hip and spine fractures. Intravenous injection of Zoledronic acid is expected to improve preventing osteoporotic fractures. Many articles reported the effect of intravenous Zoledronic acid to BMD of the hip and spine fracture or non-fracture patients with low BMD. However, that with distal radial fractures has rarely been reported. Therefore, the authors decided to study the effect of Zoledronic acid in BMD score, bone union, and bone turnover markers in the patients who underwent volar plating due to osteoporotic distal radial fractures. Materials: From April 2018 to May 2022, postmenopausal women aged 55 years or older who had osteoporotic distal radial fractures and who underwent surgical treatment using volar plate fixation were included. Zoledronic acid (5mg) was injected intravenously between 3 and 5 days after surgery. BMD scores after 1 year of operation were compared with the initial scores. Bone turnover markers were measured before surgery, after 3 months, and after 1 year. Radiological follow-up was performed every 2 weeks until the bone union and at 1 year postoperatively. Clinical outcome indicators were measured one year after surgery, and the occurrence of side effects was observed. Result: Total of 23 patients were included, with a lumbar BMD T score of -2.89±0.2 before surgery to -2.27±0.3 one year after surgery (p=0.012) and a femoral neck BMD T score of -2.45±0.3 before surgery to -2.36±0.3 (p=0.041) after one year, and all were statistically significant. Measured as bone resorption markers, serum CTX-1 was 337.43±10.4 pg/mL before surgery, 160.86±8.7 pg/mL (p=0.022) after three months, and 250.12±12.7 pg/mL (p=0.031) after one year. Urinary NTX-1 was 39.24±2.2 ng/mL before surgery, 24.46±1.2 ng/mL (p=0.014) after three months and 30.35±1.6 ng/mL (p=0.042) after one year. Measured as bone formation markers, serum osteocalcin was 13.04±1.1 ng/mL before surgery, 8.84±0.7 ng/mL (p=0.037) after 3 months and 11.1±0.4 ng/mL (p=0.026) after one year. Serum bone-specific ALP was 11.24±0.9 IU/L before surgery, 8.25±0.9 IU/L (p=0.036) after three months, and 10.2±0.9 IU/L (p=0.027) after one year. All were statistically significant. All cases showed bone union within an average of 6.91±0.3 weeks without any signs of failure. Complications were found in 5 out of 23 cases (21.7%), such as headache, nausea, muscle pain, and fever. Conclusion: When Zoledronic acid was used, BMD was improved in both the spine and femoral neck. This may reduce the likelihood and subsequent morbidity of additional osteoporotic fractures. This study is meaningful in that there was no difference in the duration of bone union and radiological characteristics in patients with distal radial fractures administrated with intravenous BP early after the fractures, and improvement in BMD and bone turnover indicators was measured.

Keywords: zeoldreonic acid, BMD, osteoporosis, distal radius

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Authors: Manal Azzidani

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This research consideres the extension of special functions called Positive Linear Operators. the bounded linear operator which defined from normed space to Banach space will extend to the closure of the its domain, And extend identified linear functional on a vector subspace by Hana-Banach theorem which could be generalized to the positive linear operators.

Keywords: extension, positive operator, Riesz space, sublinear function

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Authors: Harsha Nagar, Vineet Aniya, Alka Kumari, Satyavathi B.

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In the present study, engineered bio-coal was produced from pressed seed cake, which otherwise is non-edible in origin. The production process involves a slow pyrolysis wherein, based on the optimization of process parameters; a substantial reduction in H/C and O/C of 77% was achieved with respect to the original ratio of 1.67 and 0.8, respectively. The bio-coal, so the product was found to have a higher heating value of 29899 kJ/kg with surface area 17 m²/g and pore volume of 0.002 cc/g. The functional characterization of bio-coal and its subsequent modification was carried out to enhance its active sites, which were further used as an adsorbent material for removal of 2,4,6-Trichlorophenol (2,4,6-TCP) herbicide from the aqueous stream. The point of zero charge for the bio-coal was found to be pH < 3 where its surface is positively charged and attracts anions resulting in the maximum 2, 4, 6-TCP adsorption at pH 2.0. The parametric optimization of the adsorption process was studied based on the Box-Behken design with the desirability approach. The results showed optimum values of adsorption efficiency of 74.04% and uptake capacity of 118.336 mg/g for an initial metal concentration of 250 mg/l and particle size of 0.12 mm at pH 2.0 and 1 g/L of bio-coal loading. Negative Gibbs free energy change values indicated the feasibility of 2,4,6-TCP adsorption on biochar. Decreasing the ΔG values with the rise in temperature indicated high favourability at low temperatures. The equilibrium modeling results showed that both isotherms (Langmuir and Freundlich) accurately predicted the equilibrium data, which may be attributed to the different affinity of the functional groups of bio-coal for 2,4,6-TCP removal. The possible mechanism for 2,4,6-TCP adsorption is found to be physisorption (pore diffusion, p*_p electron donor-acceptor interaction, H-bonding, and van der Waals dispersion forces) and chemisorption (phenolic and amine groups chemical bonding) based on the kinetics data modeling.

Keywords: engineered biocoal, 2, 4, 6-trichlorophenol, box behnken design, biosorption

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Authors: Gertrude I. Hewapathirana, Loi A. Nguyen, Mohammed M. Mostafa

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Artificial intelligence (AI) technologies and tools are swiftly integrating into many functions of all organizations as a competitive drive to enhance innovations, productivity, efficiency, faster and precise decision making to keep up with rapid changes in the global business arena. Despite increasing research on AI technologies in production, manufacturing, and information management, AI in human resource disciplines is still lagging. Though a few research studies on HR informatics, recruitment, and HRM in general, how to integrate AI in other HR functional disciplines (e.g., compensation, training, mentoring and coaching, employee motivation) is rarely researched. Many inconsistencies of research hinder developing up-to-date knowledge on AI in HR disciplines. Therefore, exploring eight research questions, using bibliometric network analysis combined with a meta-analysis of published research literature. The authors attempt to generate knowledge on the role of AI in improving the efficiency of HR functional disciplines. To advance the knowledge for the benefit of researchers, academics, policymakers, and practitioners, the study highlights the types of AI innovations and outcomes, trends, gaps, themes and topics, fast-moving disciplines, key players, and future directions.AI in HR informatics in high tech firms is the dominant theme in many research publications. While there is increasing attention from researchers and practitioners, there are many gaps between the promise, potential, and real AI applications in HR disciplines. A higher knowledge gap raised many unanswered questions regarding legal, ethical, and morale aspects of AI in HR disciplines as well as the potential contributions of AI in HR disciplines that may guide future research directions. Though the study provides the most current knowledge, it is limited to peer-reviewed empirical, theoretical, and conceptual research publications stored in the WoS database. The implications for theory, practice, and future research are discussed.

Keywords: artificial intelligence, human resources, bibliometric analysis, research directions

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Authors: Luciana P. Mazur, Tatiana A. Pozdniakova, Rui A. R. Boaventura, Vitor J. P. Vilar

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The electroplating industry requires a lot of process water, which generates a large volume of wastewater loaded with heavy metals. Two different wastewaters were collected in a company’s wastewater treatment plant, one after the use of zinc in the metal plating process and the other after the use of chromium. The main characteristics of the Zn(II) and Cr(VI) wastewaters are: pH = 6.7/5.9; chemical oxygen demand = 55/<5 mg/L; sodium, potassium, magnesium and calcium ions concentrations of 326/28, 4/28, 11/7 and 46/37 mg/L, respectively; zinc(II) = 11 mg/L and Cr(VI) = 39 mg/L. Batch studies showed that L. hyperborea can be established as a natural cation exchanger for heavy metals uptake mainly due to the presence of negatively charged functional groups in the surface of the biomass. Beyond that, L. hyperborea can be used as a natural electron donor for hexavalent chromium reduction to trivalent chromium at acidic medium through the oxidation of the biomass, and Cr(III) can be further bound to the negatively charged functional groups. The uptake capacity of Cr(III) by the oxidized biomass after Cr(VI) reduction was higher than by the algae in its original form. This can be attributed to the oxidation of the biomass during Cr(VI) reduction, turning other active sites available for Cr(III) binding. The brown macroalgae Laminaria hyperborea was packed in a fixed-bed column in order to evaluate the feasibility of the system for the continuous treatment of the two galvanization wastewaters. The column, with an internal diameter of 4.8 cm, was packed with 59 g of algae up to a bed height of 27 cm. The operation strategy adopted for the treatment of the two wastewaters consisted in: i) treatment of the Zn(II) wastewater in the first sorption cycle; ii) desorption of pre-loaded Zn(II) using an 1.0 M HCl solution; iii) treatment of the Cr(VI) wastewater, taking advantage of the acidic conditions of the column after the desorption cycle, for the reduction of the Cr(VI) to Cr(III), in the presence of the electrons resulting from the biomass oxidation. This cycle ends when all the oxidizing groups are used.

Keywords: biosorption, brown marine macroalgae, zinc, chromium

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Authors: Amr A. El Hanafy, Muhammad I. Qureshi, Jamal Sabir, Mohamed Mutawakil, Mohamed M. Ahmed, Hassan El Ashmaoui, Hassan Ramadan, Mohamed Abou-Alsoud, Mahmoud Abdel Sadek

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β-Lactoglobulin (β-LG) is the dominant non-casein whey protein found in bovine milk and of most ruminants. The amino acid sequence of β-LG along with its 3-dimensional structure illustrates linkage with the lipocalin superfamily. Preliminary studies in goats indicated that milk yield can be influenced by polymorphism in genes coding for whey proteins. The aim of this study is to identify and evaluate the incidence of functional polymorphisms in the exonic and intronic portions of β-LG gene in native Saudi goat breeds (Ardi, Habsi, and Harri). Blood samples were collected from 300 animals (100 for each breed) and genomic DNA was extracted using QIAamp DNA extraction Kit. A fragment of the β-LG gene from exon 7 to 3’ flanking region was amplified with pairs of specific primers. Subsequent digestion with Sac II restriction endonuclease revealed two alleles (A and B) and three different banding patterns or genotypes i.e. AA, AB and BB. The statistical analysis showed that β-LG AA genotype had higher milk yield than β-LG AB and β-LG BB genotypes. Nucleotide sequencing of the selected β-LG fragments was done and submitted to GenBank NCBI (Accession No. KJ544248, KJ588275, KJ588276, KJ783455, KJ783456 and KJ874959). Two already established SNPs in exon 7 (+4601 and +4603) and one fresh SNP in the 3’ UTR region were detected in the β-LG fragments with designated AA genotype. The polymorphisms in exon 7 did not produce any amino acid change. Phylogenetic analysis on the basis of nucleotide sequences of native Saudi goats indicated evolutional similarity with the GenBank reference sequences of goat, Bubalus bubalis and Bos taurus.

Keywords: β-Lactoglobulin, Saudi goats, PCR-RFLP, functional polymorphism, nucleotide sequencing, phylogenetic analysis

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Authors: Lukas Reznak, Maria Reznakova

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Recession of an economy has a profound negative effect on all involved stakeholders. It follows that timely prediction of recessions has been of utmost interest both in the theoretical research and in practical macroeconomic modelling. Current mainstream of recession prediction is based on standard OLS models of continuous GDP using macroeconomic data. This approach is not suitable for two reasons: the standard continuous models are proving to be obsolete and the macroeconomic data are unreliable, often revised many years retroactively. The aim of the paper is to explore a different branch of recession forecasting research theory and verify the findings on real data of the Czech Republic and Germany. In the paper, the authors present a family of discrete choice probit models with parameters estimated by the method of maximum likelihood. In the basic form, the probits model a univariate series of recessions and expansions in the economic cycle for a given country. The majority of the paper deals with more complex model structures, namely dynamic and bivariate extensions. The dynamic structure models the autoregressive nature of recessions, taking into consideration previous economic activity to predict the development in subsequent periods. Bivariate extensions utilize information from a foreign economy by incorporating correlation of error terms and thus modelling the dependencies of the two countries. Bivariate models predict a bivariate time series of economic states in both economies and thus enhance the predictive performance. A vital enabler of timely and successful recession forecasting are reliable and readily available data. Leading indicators, namely the yield curve and the stock market indices, represent an ideal data base, as the pieces of information is available in advance and do not undergo any retroactive revisions. As importantly, the combination of yield curve and stock market indices reflect a range of macroeconomic and financial market investors’ trends which influence the economic cycle. These theoretical approaches are applied on real data of Czech Republic and Germany. Two models for each country were identified – each for in-sample and out-of-sample predictive purposes. All four followed a bivariate structure, while three contained a dynamic component.

Keywords: bivariate probit, leading indicators, recession forecasting, Czech Republic, Germany

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Authors: Bassem M. Darwish, Robert H. Ablove

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Introduction: Total knee arthroscopy (TKA) is a commonly performed procedure in patients with end-stage osteoarthritis and inaccuracy of component alignment in TKA has been shown to have many adverse post-operative outcomes such as accelerated implant wear, reduced functional outcomes, and shorter overall implant survival. Robotic surgical systems have been introduced to try and improve joint alignment and functional outcomes in knee arthroscopy, one recent iteration is the ROSA knee system, released to the market in 2019. The objective of this scoping review is to map the available evidence, identify the current types of evidence, and identify knowledge gaps to guide future studies on patient outcomes following ROSA-assisted total knee arthroplasties. Methods: An electronic search was conducted in accordance with the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) extension for scoping reviews. Search terms included ROSA, knee arthroscopy, osteoarthritis, robotic, and malalignment. Types of study participants included patients with osteoarthritis, ages 18 and older, male or female, who received manual TKA (mTKA) or ROSA-assisted TKA (rTKA), and human patients or cadavers. Published, peer-reviewed controlled trials, observational studies, and case series were included. Case reports were not included in article review. Resulting articles were first screened based on title and abstract. Articles meeting inclusion criteria based on title and abstract review then underwent full-text review by the same reviewer. Results: This scoping review identified 11 total studies, 3 prospective observational studies, and 8 retrospective observational studies - a total of 970 rTKA patients and 1745 mTKA patients. There were no case series or randomized controlled trials comparing rTKA and mTKA. Patient-centered outcomes showed promise for rTKA, where it frequently showed significantly favorable functional outcomes, measured via KOOS-JR, VAS, KSS, OKS, FJS, and PROMIS scores, at various times postoperatively. However, there was much discrepancy about which score yielded significance at which postoperative follow-up. Complication rates, reoperation rates, and LOS were very similar between mTKA and rTKA groups. Studies also showed rTKA had more accurate joint alignment within the 0 ± 3o corridor and had significantly higher rates of achieving postoperative joint angles similar to the preoperative plan. Finally, there was major agreement that rTKA cases take significantly longer time at the start, however, there is a rapid learning curve. Once past the learning curve, rTKA cases are performed in a similar time to mTKA and reduced physician stress and strain. Conclusion: The ROSA knee system represents a promising option for the management of osteoarthritis via total knee arthroscopy. The studies reviewed in this paper favor the patient-centered function outcomes, joint alignments, and physician health implications of the ROSA knee system to conventional total knee arthroscopy. Further study is warranted, however, to better understand recovery periods, longer-term functional outcomes, operative fatigue, and reduction in radiation exposure.

Keywords: arthroplasty, knee, robotics, malalignment

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Authors: Vikash Yadav, Ashish Arora

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Microorganisms have self-defense mechanisms to protect themselves from toxic environments. Phenolic acid decarboxylase(pad) is responsible for the defense against toxicity caused by phenolic acids, converting them into less toxic vinyl derivatives. The transcription of the pad gene is regulated by a negative transcription factor, phenolic acid decarboxylase regulators (PadR), in a substrate-inducible manner. The PadR family members share the conserved DNA-binding features and interact with the operator DNA using a winged helix-turn-helix (wHTH) motif, which contains a three-helix motif and a β-stranded wing. The members of this family function as transcriptional regulators that are involved in various cellular survival processes, such as toxin production, detoxification, multidrug resistance, antibiotic biosynthesis, and carbon catabolism. Rv1176 of Mycobacterium tuberculosis H37Rv has been assigned to the PadR family protein that remains to be structurally and functionally uncharacterized. To reveal the structural mechanism by which Rv1176 could regulates effector-responsive transcription, several experiments were performed, including Electrophoretic Mobility Shift Assay (EMSA) for DNA protein interaction, differential scanning calorimetry (DSC) and Differential Scanning Fluorimetry (DSF) for temperature and ligand-dependent protein stability, Circular Dichroism (CD) spectroscopy for secondary structure analysis. Further, to evaluate the functional role of Rv1176, the intracellular survival of recombinant M. smegmatis was examined in murine macrophage cell line J774A.1 and different stressed conditions like oxidative, pH, and nutritive stress. All these studies demonstrated that Rv1176 could behave as a transcription regulator and its expression in recombinant M. smegmatis increases intracellular survival.

Keywords: EMSA, Mycobacterium tuberculosis, PadR family protein, transcriptional regulator

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Authors: Natividad Natalia Angeles Manuel

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In the Dominican Republic, American-Dominican veterans face unique challenges due to their dual identities and wartime experiences. This case study examines an 85-year-old veteran with memory impairments and emotional distress linked to military service. A neuropsychological assessment using standardized tools evaluated cognitive domains and functional abilities. Significant deficits in memory, orientation, semantic memory, and executive functions, alongside symptoms of Post-Traumatic Stress Disorder and depression, were identified. A six-month cognitive stimulation program included tailored interventions to enhance memory, attention, and executive skills through weekly sessions and group activities. Medical and physical therapy support aimed to improve overall cognitive, functional, and emotional outcomes. Follow-up evaluations showed improvements in memory retention, attention, task proficiency, and reduced depressive symptoms, highlighting the program's effectiveness in promoting emotional well-being and quality of life. Despite ongoing memory challenges and military-related nightmares, the veteran responded positively to interventions, demonstrating resilience and motivation. This study emphasizes the importance of personalized neuropsychological interventions for American-Dominican veterans in the Dominican Republic. Through assessment tools and focused cognitive stimulation strategies, healthcare providers can successfully alleviate cognitive and emotional challenges stemming from traumatic experiences in elderly veterans. Overall, integrated neuropsychological assessment and stimulation programs are shown to enhance cognitive resilience and emotional well-being, thus contributing to an enhanced quality of life for aging American-Dominican veterans.

Keywords: neuropsychology, cognitive stimulation, American-Dominican veterans, Dominican Republic, PTSD, memory deficits

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Authors: Maryam Firouzmandi, Moosa Miri

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Smile is considered to be one of the most effective methods of influencing people. Increasing numbers of patients are requesting cosmetic dental procedures to achieve the perfect smile. Based on the patient’s age, oral and facial characteristics, and the dentist’s expertise, different concepts of treatment would be available. Orthodontics is the most conservative and the ideal treatment alternative for crowded anterior teeth; however, it may be rejected by patients due to occupational limitations of time, physical discomfort including pain and functional limitations, psychological discomfort, and appearance during treatment. In addition, orthodontic treatment will not resolve deficits of contour and color of the anterior teeth. In consequence, patients may demand restorative techniques to resolve their anterior mal-alignment instead, often called "instant orthodontics". Following its introduction, however, adhesive dentistry has suffered at times from overuse. Creating short-term attractive smiles at the expense of long-term dental health and optimal tooth biomechanics by using cosmetic techniques should not be considered an ethical approach. The objective of this narrative review was to investigate the literature for guidelines with regard to decision making and treatment planning for anterior tooth mal-alignment. In this regard, indications of orthodontic, restorative, combination of both treatments, and adjunctive periodontal surgery were discussed in clinical cases to achieve a proportional smile. Restorative modalities would include disking, cosmetic contouring, veneers, and crowns and were compared with limited or comprehensive orthodontic options. A rapid review was also presented on pros and cons of snap on smile to mask malalignments. Diagnostic tools such as mock up, wax up, and digital smile design were also considered to achieve more conservative and functional treatments with respect to biologic factors.

Keywords: crowding, misalignment, veneer, crown, orthodontics

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Authors: Ahmed M. Jamel

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Electronic government initiatives and public participation to them are among the indicators of today's development criteria of the countries. After consequent two wars, Iraq's current position in, for example, UN's e-government ranking is quite concerning and did not improve in recent years, either. In the preparation of this work, we are motivated with the fact that handling geographic data of the public facilities and resources are needed in most of the e-government projects. Geographical information systems (GIS) provide most common tools not only to manage spatial data but also to integrate such type of data with nonspatial attributes of the features. With this background, this paper proposes that establishing a working GIS in the health sector of Iraq would improve e-government applications. As the case study, investigating hospital locations in Erbil is chosen.

Keywords: e-government, GIS, Iraq, Erbil

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Authors: Avinash Nayak, Debopam Das

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The current work implements the variational principle to find the optimum initial perturbation that provides maximum growth in an impulsively blocked channel flow. The conventional method for studying temporal stability has always been through modal analysis. In most of the transient flows, this modal analysis is still followed with the quasi-steady assumption, i.e. change in base flow is much slower compared to perturbation growth rate. There are other studies where transient analysis on time dependent flows is done by formulating the growth of perturbation as an initial value problem. But the perturbation growth is sensitive to the initial condition. This study intends to find the initial perturbation that provides the maximum growth at a later time. Here, the expression of base flow for blocked channel is derived and the formulation is based on the two dimensional perturbation with stream function representing the perturbation quantity. Hence, the governing equation becomes the Orr-Sommerfeld equation. In the current context, the cost functional is defined as the ratio of disturbance energy at a terminal time 'T' to the initial energy, i.e. G(T) = ||q(T)||2/||q(0)||2 where q is the perturbation and ||.|| defines the norm chosen. The above cost functional needs to be maximized against the initial perturbation distribution. It is achieved with the constraint that perturbation follows the basic governing equation, i.e. Orr-Sommerfeld equation. The corresponding adjoint equation is derived and is solved along with the basic governing equation in an iterative manner to provide the initial spatial shape of the perturbation that provides the maximum growth G (T). The growth rate is plotted against time showing the development of perturbation which achieves an asymptotic shape. The effects of various parameters, e.g. Reynolds number, are studied in the process. Thus, the study emphasizes on the usage of optimal perturbation and its growth to understand the stability characteristics of time dependent flows. The assumption of quasi-steady analysis can be verified against these results for the transient flows like impulsive blocked channel flow.

Keywords: blocked channel flow, calculus of variation, hydrodynamic stability, optimal perturbation

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Authors: Ivana Knezevic, Kenneth D. Candido, N. Nick Knezevic

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Background: While pain intensity scales remain generally accepted assessment tool, and the numeric pain rating score is highly subjective, we nevertheless rely on them to make a judgment about treatment effects. Misinterpretation of pain can lead practitioners to underestimate or overestimate the patient’s medical condition. The purpose of this study was to analyze how the numeric rating pain scores given by patients with low back pain correlate with their functional activity levels. Methods: We included 100 consecutive patients with radicular low back pain (LBP) after the Institutional Review Board (IRB) approval. Pain scores, numeric rating scale (NRS) responses at rest and in the movement,Oswestry Disability Index (ODI) questionnaire answers were collected 10 times through 12 months. The ODI questionnaire is targeting a patient’s activities and physical limitations as well as a patient’s ability to manage stationary everyday duties. Statistical analysis was performed by using SPSS Software version 20. Results: The average duration of LBP was 14±22 months at the beginning of the study. All patients included in the study were between 24 and 78 years old (average 48.85±14); 56% women and 44% men. Differences between ODI and pain scores in the range from -10% to +10% were considered “normal”. Discrepancies in pain scores were graded as mild between -30% and -11% or +11% and +30%; moderate between -50% and -31% and +31% and +50% and severe if differences were more than -50% or +50%. Our data showed that pain scores at rest correlate well with ODI in 65% of patients. In 30% of patients mild discrepancies were present (negative in 21% and positive in 9%), 4% of patients had moderate and 1% severe discrepancies. “Negative discrepancy” means that patients graded their pain scores much higher than their functional ability, and most likely exaggerated their pain. “Positive discrepancy” means that patients graded their pain scores much lower than their functional ability, and most likely underrated their pain. Comparisons between ODI and pain scores during movement showed normal correlation in only 39% of patients. Mild discrepancies were present in 42% (negative in 39% and positive in 3%); moderate in 14% (all negative), and severe in 5% (all negative) of patients. A 58% unknowingly exaggerated their pain during movement. Inconsistencies were equal in male and female patients (p=0.606 and p=0.928).Our results showed that there was a negative correlation between patients’ satisfaction and the degree of reporting pain inconsistency. Furthermore, patients talking opioids showed more discrepancies in reporting pain intensity scores than did patients taking non-opioid analgesics or not taking medications for LBP (p=0.038). There was a highly statistically significant correlation between morphine equivalents doses and the level of discrepancy (p<0.0001). Conclusion: We have put emphasis on the patient education in pain evaluation as a vital step in accurate pain level reporting. We have showed a direct correlation with patients’ satisfaction. Furthermore, we must identify other parameters in defining our patients’ chronic pain conditions, such as functionality scales, quality of life questionnaires, etc., and should move away from an overly simplistic subjective rating scale.

Keywords: pain score, functionality scales, low back pain, lumbar

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Authors: М. Zh. Khazimov, А. B. Kudasheva

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The article presents the state of solid fuel reserves and their share in the world energy sector. The air pollution caused by the operation of heating devices using solid fuels is a significant problem. In order to improve the air quality, heating device producers take constant measures to improve their products. However, the emission results achieved during an initial test of heating devices in the laboratory may be much worse during operation in real operating conditions. The ways of increasing the efficiency of the boiler by improving its design for combustion in full-layer mode are shown. The results of the testing of the improved КВТС-0.2 hot water boiler is presented and the technical and economic indicators are determined, which indicate an increase in the efficiency of the boiler.

Keywords: boiler unit, grate, furnace, coal, ash

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Authors: S. O. Ayansina, O. A. Adekunle

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There is an increasing demand for a functional extension delivery services in Nigeria with a view to meet up with the food and fiber needs of the ever growing population of human and animal respectively. The study was therefore designed to examine the farmers’ preference for public and private extension services in Southwestern Nigeria, specifically to determine the farmers’ level of participation in the two types of organizations involved and also to evaluate the Performance level of personnel in the two organizations in order to ascertain the beneficiaries’ satisfaction. A multi-stage random sampling technique was used to samples 30 respondents from each of the three selected organizations in each of the three states sampled in Southwestern Nigeria. Hence, 270 respondents were sampled for the study. Data collected were analyzed with Kruskal Wallis one-way Analysis of variance to test the difference between the participation of beneficiaries in the public and private extension services and the level of benefit accrued from the two organizations involved in the study. Results generally revealed that private organizations were performing better and were more preferred by the beneficiaries. Results of the tested hypotheses as shown by Kruskal Wallis test of difference (x2=0.709) indicates no significant difference between farmers’ participation in the extension services of public and private organizations but however shows significant difference (X2=12.074) in the benefits achieved by respondents in the two organizations, such benefits include: increased quantity of Crop produced, farm income, skill acquisition, and improved Education in private extension organizations. Based on this result, it could be inferred that beneficiaries generally preferred private extension organizations because of their effectiveness and vibrancy in programme administration. Public extension is therefore recommended for general overhauling and possibly “merging” of public and private sectors in order to cater for teeming population of farmers demanding for efficient and functional extension services to better their lots both in production and processing.

Keywords: public and private involvement, extension services, farmers’ preferences, Kruskal Wallis Test

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Authors: Babak Mirzashahi, Arvin Najafi, Pejman Mansouri, Mahmoud Farzan

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Background: The most effective treatment of posterior cruciate ligament (PCL) tears and the consequence of untreated PCL injuries remain controversial. Objectives: The aim of this study is to assess outcomes of fixation of tibial posterior cruciate ligament (PCL) avulsion fractures via a modified technique. Patients and Methods: From January, 2009 to March, 2012, there were 45 cases of PCL tibial avulsion fractures that were referred to our hospital and were managed through a modified open posterior approach. Fixation of Tibial PCL avulsion fractures were fixed by means of a lag screw and washer placed through our modified open posterior approach. Range of motion was begun on the first postoperative day. Clinical stability, range of motion, gastrocnemius muscle strength, radiographic investigation, and patient’s overall quality of life was analyzed at final follow up visit. Results: The average of overall musculoskeletal functional evaluation scores was 15 (range 3–35). All patients achieved union of their fracture and had clinically stable knees at the latest follow-up. The mean preoperative Lysholm score for 15 knees was 62 ± 8 (range, 50-75); the mean postoperative Lysholm score was 92± 7 (range, 75-101). A significant difference in Lysholm scores between preoperative and final follow-up evaluations was found (P < .05). At first-year follow-up, 42 (93%) patients revealed a difference of less than 10 mm in thigh circumference between their injured and healthy knees. Conclusions: The management of displaced large PCL avulsion fractures with placement of a cancellous lag screw with washer by means of the modified open posterior approach leads to satisfactory clinical, radiographic, and functional results and reduces the operation time and less blood loss. Level of evidence: IV.

Keywords: posterior cruciate ligament, tibial fracture, lysholm knee score, patient outcome assessment

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Authors: Akkasit Jongjareonrak, Supansa Namchaiya

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Unripe green coffee cherry (UGCC) accounting about 5 % of total raw material weight receiving to the coffee bean production process and is, in general, sorting out and dump as waste. The UGCC is known to rich in phenolic compounds such as caffeoylquinic acids, feruloylquinic acids, chlorogenic acid (CGA), etc. CGA is one of the potent bioactive compounds using in the nutraceutical and functional food industry. Therefore, this study aimed at optimization the extraction condition of CGA from UGCC using Accelerated Solvent Extractor (ASE). The ethanol/water mixture at various ethanol concentrations (50, 60 and 70 % (v/v)) was used as an extraction solvent at elevated pressure (10.34 MPa) and temperatures (90, 120 and 150 °C). The recovery yield of UGCC crude extract, total phenolic content, CGA content and some bioactivities of UGCC extract were investigated. Using of ASE at lower temperature with higher ethanol concentration provided higher CGA content in the UGCC crude extract. The maximum CGA content was observed at the ethanol concentration of 70% ethanol and 90 °C. The further purification of UGCC crude extract gave a higher purity of CGA with a purified CGA yield of 4.28 % (w/w, of dried UGCC sample) containing 72.52 % CGA equivalent. The antioxidant activity and antimicrobial activity of purified CGA extract were determined. The purified CGA exhibited the 2,2-Diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity at 0.88 mg Trolox equivalent/mg purified CGA sample. The antibacterial activity against Escherichia coli was observed with the minimum inhibitory concentration (MIC) at 3.12 mg/ml and minimum bactericidal concentration (MBC) at 12.5 mg/ml. These results suggested that using of high concentration of ethanol and low temperature under elevated pressure of ASE condition could accelerate the extraction of CGA from UGCC. The purified CGA extract could be a promising alternative source of bioactive compound using for nutraceutical and functional food industry.

Keywords: bioactive, chlorogenic acid, coffee, extraction

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Authors: Luisa Barreira, Viana Castaneda, Maria J. Rodrigues, Florinda Gama, Tamara Santos, Marta Oliveira, Catarina Pereira, Maribela Pestana, Pedro Correia, Miguel Salazar, Carla Nunes, Luisa Custodio, Joao Varela

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In the last century, the world witnessed an exponential demographic increase that has put an enormous pressure on agriculture and food production. Associated also with climate changes, there has been a decrease in the amount of available freshwater and an increased salinization of soils which can affect the production of most food crops. Halophytes, however, are plants able to withstand high salinities while maintaining a good growth productivity. To cope with the excess salt, they produce secondary metabolites (e.g. vitamins and phenolic compounds) which, along with the natural presence of some minerals, makes them not only nutritionally rich but also functional foods. Some halophytes, as quinoa or salicornia, are already used in some countries, mostly as gourmet food. Hydroponic cultivation of halophytes using seawater or diluted seawater for watering can decrease the pressure on freshwater resources while producing a nutritional and functional food. The XtremeGourmet project funded by the EU aims to develop and optimize the production of different halophytes by hydroponics. One of the more specific objectives of this project is the study of halophytes’ productivity and chemical composition under different abiotic conditions, e.g. salt and nutrient concentration and light intensity. Three species of halophytes commonly occurring in saltmarshes of the South of Portugal (Inula chrithmoides, Salicornia ramosissima and Mesembryanthemum nodiflorum) were cultivated using hydroponics under different salinities, ranging from 5 to 45 dS/m. For each condition, several parameters were assessed namely: total and commercial productivity, electrical conductivity, total soluble solids, proximal composition, mineral profile, total phenolics, flavonoids and condensed tannins content and antioxidant activity. Results show that productivity was significantly reduced for all plants with increasing salinity up to salinity 29 dS/m and remained low onwards. Oppositely, the electrical conductivity and the total soluble solids content of the produced plants increased with salinity, reaching a plateau at 29 dS/m. It seems that plants reflect the salt concentration of the water up to some point, being able to regulate their salt content for higher salinities. The same tendency was observed for the ash content of these plants, which is related to the mineral uptake from the cultivating media and the plants’ capacity to both accumulate and regulate ions’ concentration in their tissues. Nonetheless, this comes with a metabolic cost which is observed by a decrease in productivity. The mineral profile of these plants shows high concentrations of sodium but also high amounts of potassium. In what concerns the microelements, these plants appear to be a good source of manganese and iron and the low amounts of toxic metals account for their safe consumption in moderate amounts. Concerning the phenolics composition, plants presented moderate concentrations of phenolics but high amounts of condensed tannins, particularly I. crithmoides which accounts for its characteristic sour and spicy taste. Contrary to some studies in which higher amounts of phenolics were found in plants cultivated under higher salinities, in this study, the highest amount of phenolic compounds were found in plants grown at the lowest or intermediate salinities. Nonetheless, there was a positive correlation between the concentration of these compounds and the antioxidant capacity of the plants’ extracts.

Keywords: functional properties, halophytes, hydroponics, nutritional composition, salinity effect

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Authors: Hanan Algarni

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Background: Impairment of walking and balance skills has negative impact on functional independence and community participation after stroke. Gait recovery is considered a primary goal in rehabilitation by both patients and physiotherapists. Treadmill training coupled with virtual reality technology is a new emerging approach that offers patients with feedback, open and random skills practice while walking and interacting with virtual environmental scenes. Objectives: To synthesize the evidence around the effects of the VR treadmill training on gait speed and balance primarily, functional independence and community participation secondarily in stroke patients. Methods: Systematic review was conducted; search strategy included electronic data bases: MEDLINE, AMED, Cochrane, CINAHL, EMBASE, PEDro, Web of Science, and unpublished literature. Inclusion criteria: Participant: adult >18 years, stroke, ambulatory, without severe visual or cognitive impartments. Intervention: VR treadmill training alone or with physiotherapy. Comparator: any other interventions. Outcomes: gait speed, balance, function, community participation. Characteristics of included studies were extracted for analysis. Risk of bias assessment was performed using Cochrane's ROB tool. Narrative synthesis of findings was undertaken and summary of findings in each outcome was reported using GRADEpro. Results: Four studies were included involving 84 stroke participants with chronic hemiparesis. Interventions intensity ranged (6-12 sessions, 20 minutes-1 hour/session). Three studies investigated the effects on gait speed and balance. 2 studies investigated functional outcomes and one study assessed community participation. ROB assessment showed 50% unclear risk of selection bias and 25% of unclear risk of detection bias across the studies. Heterogeneity was identified in the intervention effects at post training and follow up. Outcome measures, training intensity and durations also varied across the studies, grade of evidence was low for balance, moderate for speed and function outcomes, and high for community participation. However, it is important to note that grading was done on few numbers of studies in each outcome. Conclusions: The summary of findings suggests positive and statistically significant effects (p<0.05) of VR treadmill training compared to other interventions on gait speed, dynamic balance skills, function and participation directly after training. However, the effects were not sustained at follow up in two studies (2 weeks-1 month) and other studies did not perform follow up measurements. More RCTs with larger sample sizes and higher methodological quality are required to examine the long term effects of VR treadmill effects on function independence and community participation after stroke, in order to draw conclusions and produce stronger robust evidence.

Keywords: virtual reality, treadmill, stroke, gait rehabilitation

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Authors: Elise M. Shauf

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Beryllium can be found naturally in some fruits and vegetables (carrots, garden peas, kidney beans, pears) at very low concentrations, but is typically not clinically significant due to the low-level exposure and limited absorption of beryllium by the stomach and intestines. However, acute or chronic beryllium exposure can result in harmful toxic and carcinogenic biological effects. Beryllium can be both a workplace hazard and an environmental pollutant, therefore determining the presence of beryllium at trace levels can be essential to protect workers as well as the environment. Analysis of gallein, C₂₀H₁₂O₇, to determine if it is usable as a fluorescent dye for beryllium detection. The primary detection method currently in use includes hydroxybenzoquinoline sulfonates (HBQS), for which alternative indicators are desired. Unfortunately, gallein does not have the desired aspects needed as a dye for beryllium detection due to the peak shift properties.

Keywords: beryllium detection, fluorescent, gallein dye, indicator, spectroscopy

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Authors: Qian Mao, Xiaozan Wang, Jiarong Zhong, Xiaolin Zou

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Introduction: As a result of the decline of students' physical health level and the increase of study pressure, students’ academic performance is not so good. Objective: This study aims to verify whether the Brain-Break intervention in the fourth-grade classroom of primary school can improve students' physical health and academic performance. Methods: According to the principle of no difference in pre-test data, students from two classes of grade four in Fuhai Road Primary School, Fushan district, Yantai city, Shandong province, were selected as experimental subjects, including 50 students in the experimental class (25 males and 25 females) and 50 students in the control class (24 males and 26 females). The content of the experiment was that the students were asked to perform a 4-minute Brain-Berak program designed by the researcher in the second class in the morning and the afternoon, and the intervention lasted for 12 weeks. In addition, the lung capacity, 50-meter run, sitting body forward bend, one-minute jumping rope and one-minute sit-ups stipulated in the national standards for physical fitness of students (revised in 2014) were selected as the indicators of physical health. The scores of Chinese, Mathematics, and English in the unified academic test of the municipal education bureau were selected as the indicators of academic performance. The independent-sample t-test was used to compare and analyze the data of each index between the two classes. The paired-sample t-test was used to compare and analyze the data of each index in the two classes. This paper presents only results with significant differences. Results: in terms of physical health, lung capacity (P=0.002, T= -2.254), one-minute rope skipping (P=0.000, T=3.043), and one-minute sit-ups (P=0.045, T=6.153) were significantly different between the experimental class and the control class. In terms of academic performance, there is a significant difference between the Chinese performance of the experimental class and the control class (P=0.009, T=4.833). Conclusion: Adding Brain-Berak intervention in the classroom can effectively improve the cardiorespiratory endurance (lung capacity), coordination (jumping rope), and abdominal strength (sit-ups) of fourth-grade students. At the same time, it can also effectively improve their Chinese performance. Therefore, it is suggested to promote micro-sports in the classroom of primary schools throughout the country so as to help students improve their physical health and academic performance.

Keywords: academic performance, brain break, fourth grade, physical health

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Authors: Basma Abdel Mohsen Al-Sheikh

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This study aimed to create textile designs inspired by Najdi Al-Sadu art, with the objective of highlighting Saudi identity and heritage. The research proposed clothing designs for women and children, utilizing textiles inspired by Najdi Al-Sadu art, and incorporated artificial intelligence techniques in the design process. The study employed a descriptive-analytical approach to describe Najdi Al-Sadu, and an experimental method involving the creation of textile designs inspired by Al-Sadu. The study sample consisted of 33 participants, including experts in the fashion and textile industry, fashion designers, lecturers, professors, and postgraduate students from King Abdulaziz University. A questionnaire was used as a tool to gather opinions regarding the proposed designs. The results demonstrated a clear acceptance of the designs inspired by Najdi Al-Sadu and incorporating artificial intelligence, with approval rates ranging from 22% to 81% across different designs. The study concluded that artificial intelligence applications have a significant impact on fashion design, particularly in the integration of Al-Sadu art. The findings also indicated a positive reception of the designs in terms of their aesthetic and functional aspects, although individual preferences led to some variations in opinions. The results highlighted a demand for designs that combine heritage and modern fashion, striking a balance between authenticity and contemporary style. The study recommended that designers continue to explore ways to integrate cultural heritage, such as Al-Sadu art, with contemporary design elements to achieve this balance. Furthermore, it emphasized the importance of enhancing the aesthetic and functional aspects of designs, taking into consideration the preferences of the target market and customer expectations. The effective utilization of artificial intelligence was also emphasized to improve design processes, expand creative possibilities, and foster innovation and authenticity.

Keywords: Najdi Al-Sadu art, artificial intelligence, women's and children's fashion, clothing designs

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Authors: Valeria Cotza

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School drop-out is a multifactorial phenomenon that in Italy concerns all those underage students who, at different school stages (up to 16 years old) or training (up to 18 years old), manifest educational difficulties from dropping out of compulsory education without obtaining a qualification to repetition rates and absenteeism. From the 1980s to the 2000s, there was a progressive attenuation of the economic and social model towards a multifactorial reading of the phenomenon, and the European Commission noted the importance of learning about the phenomenon through approaches able to integrate large-scale quantitative surveys with qualitative analyses. It is not a matter of identifying the contextual factors affecting the phenomenon but problematising them by means of systemic and comprehensive in-depth analysis. So, a privileged point of observation and field of intervention are those schools that propose alternative models of teaching and learning to the traditional ones, such as popular and second-chance schools. Alternative schools and interventions grew in these years in Europe as well as in the US and Latin America, working in the direction of greater equity to create the conditions (often absent in conventional schools) for everyone to achieve educational goals. Against extensive Anglo-Saxon and US literature on this topic, there is yet no unambiguous definition of alternative education, especially in Europe, where second-chance education has been most studied. There is little literature on a second chance in Italy and almost none on alternative education (with the exception of method schools, to which in Italy the concept of “alternative” is linked). This research aims to fill the gap by systematically surveying the alternative interventions in the area and beginning to explore some models of popular and second-chance schools and experiences through a mixed methods approach. So, the main research objectives concern the spread of alternative education in the Lombardy region, the main characteristics of these schools and interventions, and their effectiveness in terms of students’ well-being and school results. This paper seeks to answer the first point by presenting the preliminary results of the first phase of the project dedicated to mapping. Through the Google Forms platform, a questionnaire is being distributed to all schools in Lombardy and some schools in the rest of Italy to map the presence of alternative schools and interventions and their main characteristics. The distribution is also taking place thanks to the support of the Milan Territorial and Lombardy Regional School Offices. Moreover, other social realities outside the school system (such as cooperatives and cultural associations) can be questioned. The schools and other realities to be questioned outside Lombardy will also be identified with the support of INDIRE (Istituto Nazionale per Documentazione, Innovazione e Ricerca Educativa, “National Institute for Documentation, Innovation and Educational Research”) and based on existing literature and the indicators of “Futura” Plan of the PNRR (Piano Nazionale di Ripresa e Resilienza, “National Recovery and Resilience Plan”). Mapping will be crucial and functional for the subsequent qualitative and quantitative phase, which will make use of statistical analysis and constructivist grounded theory.

Keywords: school drop-out, alternative education, popular and second-chance schools, map

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Authors: Sanela Slavkovic, Congor Nad, Spela Golubovic

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Background: The diagnosis of multiple sclerosis (MS) is a major life challenge and has repercussions on all aspects of the daily functioning of those attained by it – personal activities, social participation, and quality of life. Regular follow-up of only the neurological status is not informative enough so that it could provide data on the sort of support and rehabilitation that is required. Objective: The aim of this study was to establish the current level of functioning of persons attained by MS and the factors that influence it. Methods: The study was conducted in Serbia, on a sample of 108 persons with relapse-remitting form of MS, aged 20 to 53 (mean 39.86 years; SD 8.20 years). All participants were fully ambulatory. Methods applied in the study include Expanded Disability Status Scale-EDSS and World Health Organization Disability Assessment Schedule, WHODAS 2.0 (36-item version, self-administered). Results: Participants were found to experience the most problems in the domains of Participation, Mobility, Life activities and Cognition. The least difficulties were found in the domain of Self-care. Symptom duration was the only control variable with a significant partial contribution to the prediction of the WHODAS scale score (β=0.30, p < 0.05). The total EDSS score correlated with the total WHODAS 2.0 score (r=0.34, p=0.00). Statistically significant differences in the domain of EDSS 0-5.5 were found within categories (0-1.5; 2-3.5; 4-5.5). The more pronounced a participant’s EDSS score was, although not indicative of large changes in the neurological status, the more apparent the changes in the functional domain, i.e. in all areas covered by WHODAS 2.0. Pyramidal (β=0.34, p < 0.05) and Bowel and bladder (β=0.24, p < 0.05) functional systems were found to have a significant partial contribution to the prediction of the WHODAS score. Conclusion: Measuring functioning and disability is important in the follow-up of persons suffering from MS in order to plan rehabilitation and define areas in which additional support is needed.

Keywords: disability, functionality, multiple sclerosis, rehabilitation

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Authors: Jihuai Wu, Zeyu Song, Zhang Lan, Liuxue Sun

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Solar energy is clean, open, and infinite, but solar radiation on the earth is fluctuating, intermittent, and unstable. So, the sustainable utilization of solar energy requires a combination of high-efficient energy conversion and low-loss energy storage technologies. Hence, a photo capacitor integrated with photo-electrical conversion and electric-chemical storage functions in single device is a cost-effective, volume-effective and functional-effective optimal choice. However, owing to the multiple components, multi-dimensional structure and multiple functions in one device, especially the mismatch of the functional modules, the overall conversion and storage efficiency of the photocapacitors is less than 13%, which seriously limits the development of the integrated system of solar conversion and energy storage. To this end, two typical photocapacitors were studied. A three-terminal photocapacitor was integrated by using perovskite solar cell as solar conversion module and symmetrical supercapacitor as energy storage module. A function portfolio management concept was proposed the relationship among various efficiencies during photovoltaic conversion and energy storage process were clarified. By harmonizing the energy matching between conversion and storage modules and seeking the maximum power points coincide and the maximum efficiency points synchronize, the overall efficiency of the photocapacitor surpassed 18 %, and Joule efficiency was closed to 90%. A voltage adjustable hybrid supercapacitor (VAHSC) was designed as energy storage module, and two Si wafers in series as solar conversion module, a three-terminal photocapacitor was fabricated. The VAHSC effectively harmonizes the energy harvest and storage modules, resulting in the current, voltage, power, and energy match between both modules. The optimal photocapacitor achieved an overall efficiency of 15.49% and Joule efficiency of 86.01%, along with excellent charge/discharge cycle stability. In addition, the Joule efficiency (ηJoule) was defined as the energy ratio of discharge/charge of the devices for the first time.

Keywords: joule efficiency, perovskite solar cell, photocapacitor, silicon solar cell, supercapacitor

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Authors: Audrey Ngambia, Ondrej Masek, Valentina Erastova

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Biochar is an amorphous carbon-rich material generated from the pyrolysis of biomass with multifarious properties and functionality. Biochar has shown proven applications in the treatment of flue gas and organic and inorganic pollutants in soil and water/wastewater as a result of its multiple surface functional groups and porous structures. These properties have also shown potential in energy storage and carbon capture. The availability of diverse sources of biomass to produce biochar has increased interest in it as a sustainable and environmentally friendly material. The properties and porous structures of biochar vary depending on the type of biomass and high heat treatment temperature (HHT). Biochars produced at HHT between 400°C – 800°C generally have lower H/C and O/C ratios, higher porosities, larger pore sizes and higher surface areas with temperature. While all is known experimentally, there is little knowledge on the porous role structure and functional groups play on processes occurring at the atomistic scale, which are extremely important for the optimization of biochar for application, especially in the adsorption of gases. Atomistic simulations methods have shown the potential to generate such amorphous materials; however, most of the models available are composed of only carbon atoms or graphitic sheets, which are very dense or with simple slit pores, all of which ignore the important role of heteroatoms such as O, N, S and pore morphologies. Hence, developing realistic models that integrate these parameters are important to understand their role in governing adsorption mechanisms that will aid in guiding the design and optimization of biochar materials for target applications. In this work, molecular dynamics simulations in the isobaric ensemble are used to generate realistic biochar models taking into account experimentally determined H/C, O/C, N/C, aromaticity, micropore size range, micropore volumes and true densities of biochars. A pore generation approach was developed using virtual atoms, which is a Lennard-Jones sphere of varying van der Waals radius and softness. Its interaction via a soft-core potential with the biochar matrix allows the creation of pores with rough surfaces while varying the van der Waals radius parameters gives control to the pore-size distribution. We focused on microporosity, creating average pore sizes of 0.5 - 2 nm in diameter and pore volumes in the range of 0.05 – 1 cm3/g, which corresponds to experimental gas adsorption micropore sizes of amorphous porous biochars. Realistic biochar models with surface functionalities, micropore size distribution and pore morphologies were developed, and they could aid in the study of adsorption processes in confined micropores.

Keywords: biochar, heteroatoms, micropore size, molecular dynamics simulations, surface functional groups, virtual atoms

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