Search results for: Density Functional Theory (DFT)

Authors: Ankur Chaudhuri, Sibani Sen Chakraborty

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In human, glutaminyl cyclase activity is highly abundant in neuronal and secretory tissues and is preferentially restricted to hypothalamus and pituitary. The N-terminal modification of β-amyloids (Aβs) peptides by the generation of a pyro-glutamyl (pGlu) modified Aβs (pE-Aβs) is an important process in the initiation of the formation of neurotoxic plaques in Alzheimer’s disease (AD). This process is catalyzed by glutaminyl cyclase (QC). The expression of QC is characteristically up-regulated in the early stage of AD, and the hallmark of the inhibition of QC is the prevention of the formation of pE-Aβs and plaques. A computer-aided drug design (CADD) process was employed to give an idea for the designing of potentially active compounds to understand the inhibitory potency against human glutaminyl cyclase (QC). This work elaborates the ligand-based and structure-based pharmacophore exploration of glutaminyl cyclase (QC) by using the known inhibitors. Three dimensional (3D) quantitative structure-activity relationship (QSAR) methods were applied to 154 compounds with known IC50 values. All the inhibitors were divided into two sets, training-set, and test-sets. Generally, training-set was used to build the quantitative pharmacophore model based on the principle of structural diversity, whereas the test-set was employed to evaluate the predictive ability of the pharmacophore hypotheses. A chemical feature-based pharmacophore model was generated from the known 92 training-set compounds by HypoGen module implemented in Discovery Studio 2017 R2 software package. The best hypothesis was selected (Hypo1) based upon the highest correlation coefficient (0.8906), lowest total cost (463.72), and the lowest root mean square deviation (2.24Å) values. The highest correlation coefficient value indicates greater predictive activity of the hypothesis, whereas the lower root mean square deviation signifies a small deviation of experimental activity from the predicted one. The best pharmacophore model (Hypo1) of the candidate inhibitors predicted comprised four features: two hydrogen bond acceptor, one hydrogen bond donor, and one hydrophobic feature. The Hypo1 was validated by several parameters such as test set activity prediction, cost analysis, Fischer's randomization test, leave-one-out method, and heat map of ligand profiler. The predicted features were then used for virtual screening of potential compounds from NCI, ASINEX, Maybridge and Chembridge databases. More than seven million compounds were used for this purpose. The hit compounds were filtered by drug-likeness and pharmacokinetics properties. The selective hits were docked to the high-resolution three-dimensional structure of the target protein glutaminyl cyclase (PDB ID: 2AFU/2AFW) to filter these hits further. To validate the molecular docking results, the most active compound from the dataset was selected as a reference molecule. From the density functional theory (DFT) study, ten molecules were selected based on their highest HOMO (highest occupied molecular orbitals) energy and the lowest bandgap values. Molecular dynamics simulations with explicit solvation systems of the final ten hit compounds revealed that a large number of non-covalent interactions were formed with the binding site of the human glutaminyl cyclase. It was suggested that the hit compounds reported in this study could help in future designing of potent inhibitors as leads against human glutaminyl cyclase.

Keywords: glutaminyl cyclase, hit lead, pharmacophore model, simulation

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Authors: Riccardo Fratini, Riccardo Santini, Jacopo Serafini, Massimo Gennaretti, Stefano Panzieri

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This paper presents a nonlinear differential model, for a three-bladed horizontal axis wind turbine (HAWT) suited for control applications. It is based on a 8-dofs, lumped parameters structural dynamics coupled with a quasi-steady sectional aerodynamics. In particular, using the Euler-Lagrange Equation (Energetic Variation approach), the authors derive, and successively validate, such model. For the derivation of the aerodynamic model, the Greenbergs theory, an extension of the theory proposed by Theodorsen to the case of thin airfoils undergoing pulsating flows, is used. Specifically, in this work, the authors restricted that theory under the hypothesis of low perturbation reduced frequency k, which causes the lift deficiency function C(k) to be real and equal to 1. Furthermore, the expressions of the aerodynamic loads are obtained using the quasi-steady strip theory (Hodges and Ormiston), as a function of the chordwise and normal components of relative velocity between flow and airfoil Ut, Up, their derivatives, and section angular velocity ε˙. For the validation of the proposed model, the authors carried out open and closed-loop simulations of a 5 MW HAWT, characterized by radius R =61.5 m and by mean chord c = 3 m, with a nominal angular velocity Ωn = 1.266rad/sec. The first analysis performed is the steady state solution, where a uniform wind Vw = 11.4 m/s is considered and a collective pitch angle θ = 0.88◦ is imposed. During this step, the authors noticed that the proposed model is intrinsically periodic due to the effect of the wind and of the gravitational force. In order to reject this periodic trend in the model dynamics, the authors propose a collective repetitive control algorithm coupled with a PD controller. In particular, when the reference command to be tracked and/or the disturbance to be rejected are periodic signals with a fixed period, the repetitive control strategies can be applied due to their high precision, simple implementation and little performance dependency on system parameters. The functional scheme of a repetitive controller is quite simple and, given a periodic reference command, is composed of a control block Crc(s) usually added to an existing feedback control system. The control block contains and a free time-delay system eτs in a positive feedback loop, and a low-pass filter q(s). It should be noticed that, while the time delay term reduces the stability margin, on the other hand the low pass filter is added to ensure stability. It is worth noting that, in this work, the authors propose a phase shifting for the controller and the delay system has been modified as e^(−(T−γk)), where T is the period of the signal and γk is a phase shifting of k samples of the same periodic signal. It should be noticed that, the phase shifting technique is particularly useful in non-minimum phase systems, such as flexible structures. In fact, using the phase shifting, the iterative algorithm could reach the convergence also at high frequencies. Notice that, in our case study, the shifting of k samples depends both on the rotor angular velocity Ω and on the rotor azimuth angle Ψ: we refer to this controller as a spatial repetitive controller. The collective repetitive controller has also been coupled with a C(s) = PD(s), in order to dampen oscillations of the blades. The performance of the spatial repetitive controller is compared with an industrial PI controller. In particular, starting from wind speed velocity Vw = 11.4 m/s the controller is asked to maintain the nominal angular velocity Ωn = 1.266rad/s after an instantaneous increase of wind speed (Vw = 15 m/s). Then, a purely periodic external disturbance is introduced in order to stress the capabilities of the repetitive controller. The results of the simulations show that, contrary to a simple PI controller, the spatial repetitive-PD controller has the capability to reject both external disturbances and periodic trend in the model dynamics. Finally, the nominal value of the angular velocity is reached, in accordance with results obtained with commercial software for a turbine of the same type.

Keywords: wind turbines, aeroelasticity, repetitive control, periodic systems

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Authors: Tunjo Perič, Marin Fatović

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In this paper a new methodology for vendor selection and supply quotas determination (VSSQD) is proposed. The problem of VSSQD is solved by the model that combines revised weighting method for determining the objective function coefficients, and a multiple objective linear programming (MOLP) method based on the cooperative game theory for VSSQD. The criteria used for VSSQD are: (1) purchase costs and (2) product quality supplied by individual vendors. The proposed methodology is tested on the example of flour purchase for a bakery with two decision makers.

Keywords: cooperative game theory, multiple objective linear programming, revised weighting method, vendor selection

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Authors: Vitool Suksankavanich

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This preliminary research aimed to explore the development of wastewater management of Bang Pu Sub- District Municipality, Samutprakan Province, in order to establish appropriate model for effective wastewater management that fit to the context of the area. The research posed three questions: [i] to what extent the promotion of social responsibility awareness built among the local community resulted in effectiveness of the local wastewater management; [ii] did the waste disposal management of Bang Pu Industrial Estate contribute to the overall environmental quality of Bang Pu Sub- District Municipality; and [iii] did the relationship between the community and the industrial factories have any effect on the wastewater management. The in- depth interview revealed main obstacles occurred in the process of wastewater management in the area. The fieldwork also contributed to a product of an appropriate model of effective wastewater management.

Keywords: legitimacy theory, stakeholder theory, social responsibility, wastewater management

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Authors: Dong Tang, Yongli Zhao

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The study of the microstructure of asphalt is of great importance for the analysis of its macroscopic properties. However, the peculiarities of the chemical composition of the asphalt itself and the limitations of existing direct imaging techniques have caused researchers to face many obstacles in studying the microstructure of asphalt. The advantage of small-angle X-ray scattering (SAXS) is that it allows quantitative determination of the internal structure of opaque materials and is suitable for analyzing the microstructure of materials. Therefore, the SAXS technique was used to study the evolution of microstructures on the nanoscale during asphalt aging. And the reasons for the change in scattering contrast during asphalt aging were also explained with the help of Fourier transform infrared spectroscopy (FTIR). SAXS experimental results show that the SAXS curves of asphalt are similar to the scattering curves of scattering objects with two-level structures. The Porod curve for asphalt shows that there is no obvious interface between the micelles and the surrounding mediums, and there is only a fluctuation of the hot electron density between the two. The Beaucage model fit SAXS patterns shows that the scattering coefficient P of the asphaltene clusters as well as the size of the micelles, gradually increase with the aging of the asphalt. Furthermore, aggregation exists between the micelles of asphalt and becomes more pronounced with increasing aging. During asphalt aging, the electron density difference between the micelles and the surrounding mediums gradually increases, leading to an increase in the scattering contrast of the asphalt. Under long-term aging conditions due to the gradual transition from maltenes to asphaltenes, the electron density difference between the micelles and the surrounding mediums decreases, resulting in a decrease in the scattering contrast of asphalt SAXS. Finally, this paper correlates the macroscopic properties of asphalt with microstructural parameters, and the results show that the high-temperature rutting resistance of asphalt is enhanced and the low-temperature cracking resistance decreases due to the aggregation of micelles and the generation of new micelles. These results are useful for understanding the relationship between changes in microstructure and changes in properties during asphalt aging and provide theoretical guidance for the regeneration of aged asphalt.

Keywords: asphalt, Beaucage model, microstructure, SAXS

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Authors: Joanna Bajerska, Sylwia Mildner-Szkudlarz, Pawel Górnas, Dalija Segliņac

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Sour cherry pomace (CP) by-products obtained during fruit processing, was used to replace the wheat flour in muffin formula on the levels 20% (CP20) and 30% (CP30). The sensory profile of this muffins were characterized, and their impact on glycemic response and appetite sensation were studied. Randomized crossover study where test subjects were given either plain muffin (PM) or CP20 or CP30 during 2 different occasions. In the first study test muffins with equivalent of 50 g available carbohydrate were consumed. Blood glucose was measured before and up to 120 min after consuming the test muffins. To study satiety response in the second trial of the test muffins (portion 1700 kJ per serve) were ingested. Sensory analysis was performed earlier by a sensory panel consisting of 10 well-trained individuals. It is acceptable to incorporate CP into a muffin formula at concentrations up to 30%. With the CP muffins treatment, the glucose responses were significantly lower at 30, 45 and 60 min of the intervals also the incremental peak glucose was 0.40 mmol/L and 0.60 mmol/L lower than for PM. CP20 and CP30 also improved satiety as compared to PM. CP can be a good functional ingredient of functional bakery products to assist in managing glucose levels and satiety in healthy individuals.

Keywords: muffins, postprandial glucose, sensory analysis, satiety sour cherry pomace

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Authors: Lina Dagilienė

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The article explores the impact of normative institutional factors on the development of sustainability reporting. The vast majority of research in the scientific literature focuses on mandatory institutional factors, i.e. how public institutions and market regulators affect sustainability reporting. Meanwhile, there is lack of empirical data for the impact of normative institutional factors. The effect of normative factors in this paper is based on the role of non-governmental organizations (NGO) and institutional theory. The case of Global Compact Local Network in the developing country was examined. The research results revealed that in the absence of regulated factors, companies were not active with regard to social disclosures; they presented non-systemized social information of a descriptive nature. Only 10% of sustainability reports were prepared using the GRI methodology. None of the reports were assured by third parties.

Keywords: institutional theory, normative, sustainability reporting, Global Compact Local Network

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Authors: Noor Ul Huda, Mushtaq Ahmed, Nadia Mushtaq, Naila Sher, Rahmat Ali Khan

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Purpose: The green synthesis of AgNPs has been favored over chemical synthesis due to their distinctive properties such as high dispersion, surface-to-volume ratio, low toxicity, and easy preparation. In the present work, the biosynthesis of AgNPs (KE-AgNPs) was carried out in one step by using the traditionally used plant Kickxia elatine (KE) extract and then investigated its enzyme inhibiting activity against rat’s brain acetylcholinesterase (AChE) in vitro. Methods: KE-AgNPs were synthesized from 1mM AgNO₃ using KE extract and characterized by UV–spectroscopy, SEM, EDX, XRD, and FTIR analysis. Rat’s brain acetylcholinesterase (AChE) inhibition activity was evaluated by the standard protocol. Results: UV–spectrum at 416 nm confirmed the formation of KE-AgNPs. X-ray diffraction (XRD) pattern presented 2θ values corresponding to the crystalline nature of KE-AgNPs with an average size of 42.47nm. The scanning electron microscope (SEM) analysis confirmed the presence of spherical-shaped and huge density KE-AgNPs with a size of 50nm. Fourier transform infrared spectroscopy (FT-IR) suggested that the functional groups present in KE extract and on the surface of KE-AgNPs are responsible for the stability of biosynthesized NPs. Energy dispersive X-ray (EDX) displayed an intense sharp peak at 3.2 keV, presenting that Ag was the chief element with 61.67%. Both KE extract and KE-AgNPs showed good and potent anti-AChE activity, with higher inhibition potential at a concentration of 175 µg/ml. Statistical analysis showed that both KEE and AgNPs exhibited non-competitive type inhibition against AChE, i.e., Vmax decreased (34.17-68.64% and 22.29- 62.10%) in the concentration-dependent mode for KEE and KE-AgNPs respectively and while Km values remained constant. Conclusions: KEE and KE-AgNPs can be considered an inhibitor of rats’ brain AChE, and the synthesis of KE-AgNPs-based drugs can be used as a cheaper and alternative option against diseases such as Alzheimer’s disease.

Keywords: Kickxia elatine, AgNPs, brain homogenate, acetylcholinesterase, kinetics

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Authors: Sam Weber, Deepak Mishra, Susan Wilde, Elizabeth Kramer

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The frequency and severity of cyanobacteria harmful blooms (CyanoHABs) have been increasing over time, with point and non-point source eutrophication and shifting climate paradigms being blamed as the primary culprits. Excessive nutrients, warm temperatures, quiescent water, and heavy and less regular rainfall create more conducive environments for CyanoHABs. CyanoHABs have the potential to produce a spectrum of toxins that cause gastrointestinal stress, organ failure, and even death in humans and animals. To promote enhanced, proactive CyanoHAB management, risk modeling using geospatial tools can act as predictive mechanisms to supplement current CyanoHAB monitoring, management and mitigation efforts. The risk maps would empower water managers to focus their efforts on high risk water bodies in an attempt to prevent CyanoHABs before they occur, and/or more diligently observe those waterbodies. For this research, exploratory spatial data analysis techniques were used to identify the strongest predicators for CyanoHAB blooms based on remote sensing-derived cyanobacteria cell density values for 771 waterbodies in the Georgia Piedmont and landscape characteristics of their watersheds. In-situ datasets for cyanobacteria cell density, nutrients, temperature, and rainfall patterns are not widely available, so free gridded geospatial datasets were used as proxy variables for assessing CyanoHAB risk. For example, the percent of a watershed that is agriculture was used as a proxy for nutrient loading, and the summer precipitation within a watershed was used as a proxy for water quiescence. Cyanobacteria cell density values were calculated using atmospherically corrected images from the European Space Agency’s Sentinel-2A satellite and multispectral instrument sensor at a 10-meter ground resolution. Seventeen explanatory variables were calculated for each watershed utilizing the multi-petabyte geospatial catalogs available within the Google Earth Engine cloud computing interface. The seventeen variables were then used in a multiple linear regression model, and the strongest predictors of cyanobacteria cell density were selected for the final regression model. The seventeen explanatory variables included land cover composition, winter and summer temperature and precipitation data, topographic derivatives, vegetation index anomalies, and soil characteristics. Watershed maximum summer temperature, percent agriculture, percent forest, percent impervious, and waterbody area emerged as the strongest predictors of cyanobacteria cell density with an adjusted R-squared value of 0.31 and a p-value ~ 0. The final regression equation was used to make a normalized cyanobacteria cell density index, and a Jenks Natural Break classification was used to assign waterbodies designations of low, medium, or high risk. Of the 771 waterbodies, 24.38% were low risk, 37.35% were medium risk, and 38.26% were high risk. This study showed that there are significant relationships between free geospatial datasets representing summer maximum temperatures, nutrient loading associated with land use and land cover, and the area of a waterbody with cyanobacteria cell density. This data analytics approach to CyanoHAB risk assessment corroborated the literature-established environmental triggers for CyanoHABs, and presents a novel approach for CyanoHAB risk mapping in waterbodies across the greater southeastern United States.

Keywords: cyanobacteria, land use/land cover, remote sensing, risk mapping

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Authors: Hector Jose Velazquez-Gonzalez, Norma Maldonado-Santiago, Laura Pietri-Gomez

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Cancer is one of the first cause of death in the world, most of them are women. In Puerto Rico, there is a permanent controversy on the conceptuation of what really involves a disability, also in when a chronic illness, like cancer, should be considered a disability. The aim of the research was to identify functional limitation in 50 women survivors of cancer. In turn, to know the meanings that 6 women attributed to cancer with a focus on functionality. We conducted a mix method research based on surveys and narratives. We administered the World Health Organization Disability Assessment, version 2.0, which obtained a Cronbach’s alpha of .949 on the general scale, and from .773 to .956 on the six domains. The domain that obtained the highest average was social participation (M= 33.89, SD= 20.434), but it was not significant in the disability percentage. Also, there was no significance in the disability percentage in the other five domains. In a matter of meanings, we conduct a semistructured interview to 6 participants. All of them do not refer to cancer as a disability, either they do not know that in Puerto Rico cancer is considered as a disability by the law. However, participants agree that cancer at the time of treatment and subsequent to it, has significant effects on functional limitations (fatigue, pain, cognitive limitations, and weakness, among others. Psychooncologic practice should encourage the constant assessment of the functionality to identify the needs that emerge from oncological diagnosis. So that psychosocial intervention could be considered as critical in cancer treatment to promote a better quality of life and well-being in a person with cancer.

Keywords: cancer, Puerto Rico, disability, psychosocial approach

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Authors: Qingjin Liu, Jinpeng Niu, Kangjia Chen, Jiao Li, Huafu Chen, Wei Liao

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Functional connectomics is essential in cognitive science and neuropsychiatry, offering insights into the brain's complex network structures and dynamic interactions. Although neuroimaging has uncovered functional connectivity issues in Major Depressive Disorder (MDD) patients, the dynamic shifts in connectome topology and their link to gene expression are yet to be fully understood. To explore the differences in dynamic connectome topology between MDD patients and healthy individuals, we conducted an extensive analysis of resting-state functional magnetic resonance imaging (fMRI) data from 434 participants (226 MDD patients and 208 controls). We used multilayer network models to evaluate brain module dynamics and examined the association between whole-brain gene expression and dynamic module variability in MDD using publicly available transcriptomic data. Our findings revealed that compared to healthy individuals, MDD patients showed lower global mean values and higher standard deviations, indicating unstable patterns and increased regional differentiation. Notably, MDD patients exhibited more frequent module switching, primarily within the executive control network (ECN), particularly in the left dorsolateral prefrontal cortex and right fronto-insular regions, whereas the default mode network (DMN), including the superior frontal gyrus, temporal lobe, and right medial prefrontal cortex, displayed lower variability. These brain dynamics predicted the severity of depressive symptoms. Analyzing human brain gene expression data, we found that the spatial distribution of MDD-related gene expression correlated with dynamic module differences. Cell type-specific gene analyses identified oligodendrocytes (OPCs) as major contributors to the transcriptional relationships underlying module variability in MDD. To the best of our knowledge, this is the first comprehensive description of altered brain module dynamics in MDD patients linked to depressive symptom severity and changes in whole-brain gene expression profiles.

Keywords: major depressive disorder, module dynamics, magnetic resonance imaging, transcriptomic

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Authors: Rozeena Baig, R. Rehana Rehman, Rifat Ahmed

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Background: Osteoporosis, characterized by low bone mineral density, poses a global health concern. Diagnosis increases the likelihood of developing osteoporosis, a multifactorial disorder marked by low bone mass, elevating the risk of fractures in the lumbar spine, femoral neck, hip, vertebras, and distal forearm, particularly in postmenopausal women due to bone loss influenced by various pathophysiological factors. Objectives: The aim is to investigate the association of serum cytokine, bone turnover marker, bone mineral density and TLR4 gene polymorphism in pre and post-menopausal women and to find if any of these can be the potential predictor of osteoporosis in postmenopausal women. Material and methods: The study participants consisted of Group A (n=91) healthy pre-menopausal women and Group B (n=102) healthy postmenopausal women having ≥ 5 years’ history of menopause. ELISA was performed for cytokine (TNFα) and bone turnover markers (carboxytelopeptides), respectively. Bone Mineral Density (BMD)was measured through a dual X-ray absorptiometry (DEXA) scan. Toll-like Receptors 4 (TLR4) gene polymorphisms (A896G; Asp299Gly) and (C1196T; Thr399Ile) were investigated by PCR and Sanger sequencing. Results: Statistical analysis reveals a positive correlation of age and BMI with T scores in the premenopausal group, whereas in post-menopausal group found a significant negative correlation between age and T-score at hip (r = - 0.352**), spine (r = - .306**), and femoral neck (r = - 0.344**) and a significant negative correlation of BMI with TNF-α (- 0.316**). No association and significant differences were observed for TLR4 genotype and allele frequencies among studied groups However, both SNPs exhibited significant association with each other. Conclusions: This study concludes that BMI, BMD and TNF-α are the potential predictors of osteoporosis in post-menopausal women. However, CTX and TLR4 gene polymorphism did not appear as potential predictors of bone loss in this study and apparently cannot help in predicting bone loss in post-menopausal women.

Keywords: osteoporosis, post-menopausal, pre-menopausal woemn, genetics mutaiont, TLR4 genepolymorphsum

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Authors: Thyagi Ponnamperuma

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Background: Comorbidity between posttraumatic stress disorder (PTSD) and other psychological problems is common. Recent studies focused to investigate the underlying relationship between PTSD and comorbid psychopathologies. Among adolescents, higher rates of emotional and behavioral problems (EBP) have been reported following trauma, often coexisted with PTSD. The current study, thus, examined the relationship of posttraumatic stress symptoms to EBP in adolescents exposed to a variety of traumatic events. Further, the study investigated the relationship of trauma and comorbid PTSS to the self-perceived negative impact of EBP on daily functioning. Methods: Participants were 729 Sri Lankan adolescents (age 12 to 16 years; 54.9% female) living in areas impacted in varying degrees by the 2004 tsunami. In 2008, school-based screening was conducted and completed measures of, trauma exposure, PTSS, EBP, and related functional impairment. Results: Participants reported a high prevalence of trauma exposure (n = 438), including interpersonal violence (n = 155). DSM-IV criteria for full or partial PTSD were met by 23.7% of the trauma-exposed sample. Across all participants, 13.4% and 16.7% displayed clinically relevant levels of EBP and functional impairment, respectively. Among the trauma-exposed, 7% met criteria for both EBP and PTSD. EBP total scores and caseness were significantly higher in trauma-exposed adolescents with PTSD than in either those without PTSD or the non-traumatized control group. In subscale analysis, higher prevalence of serious emotional, conduct, and hyperactivity problems were reported in the PTSD positive group; the PTSD negative group did not differ significantly from the control group on any of the problem scales. In regression analyses, PTSS (β = .28, p < .001) and interpersonal violence (β = .13, p = .033) were significant predictors of EBP, cumulative trauma (β = .11, p = .076) showed no significant effect. Further, PTSS exacerbated the impact of EBP on daily functioning (β = 0.29, p = .023). Conclusion: PTSS were closely linked to EBP in adolescents, even years after the traumatic experience. PTSD and emotional and behavioral problems together pose a heightened risk for impaired daily functioning. Longitudinal studies are needed to clarify the causal pathway.

Keywords: adolescents, comorbidity, emotional and behavioral problems, functional impairment, posttraumatic stress, traumatic events

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Authors: Mustapha Kamel Mihoubi, Mohamed Essadik Kerkar

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Probabilistic risk analysis models are used to provide a better understanding of the reliability and structural failure of works, including when calculating the stability of large structures to a major risk in the event of an accident or breakdown. This work is interested in the study of the probability of failure of concrete dams through the application of reliability analysis methods including the methods used in engineering. It is in our case, the use of level 2 methods via the study limit state. Hence, the probability of product failures is estimated by analytical methods of the type first order risk method (FORM) and the second order risk method (SORM). By way of comparison, a level three method was used which generates a full analysis of the problem and involves an integration of the probability density function of random variables extended to the field of security using the Monte Carlo simulation method. Taking into account the change in stress following load combinations: normal, exceptional and extreme acting on the dam, calculation of the results obtained have provided acceptable failure probability values which largely corroborate the theory, in fact, the probability of failure tends to increase with increasing load intensities, thus causing a significant decrease in strength, shear forces then induce a shift that threatens the reliability of the structure by intolerable values of the probability of product failures. Especially, in case the increase of uplift in a hypothetical default of the drainage system.

Keywords: dam, failure, limit-state, monte-carlo, reliability, probability, simulation, sliding, taylor

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Authors: Woosik Jang, Seung Heon Han, Seung Won Baek

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Natural gas (NG) is an energy resource in a few countries, and most NG producers do business in politically unstable countries. In addition, as 90% of the LNG market is controlled by a small number of international oil companies (IOCs) and national oil companies (NOCs), entry of latecomers into the market is extremely limited. To meet these challenges, project viability needs to be assessed based on limited information from a project screening perspective. However, the early stages of the project have the following difficulties: (1) What are the factors to consider? (2) How many professionals do you need to decide? (3) How to make the best decision with limited information? To address this problem, this study proposes a model for evaluating LNG project viability based on the Dempster-Shafer theory (DST). A total of 11 indicators for analyzing the gas field, reflecting the characteristics of the LNG industry, and 23 indicators for analyzing the market environment, were identified. The proposed model also evaluates the LNG project based on the survey and provides uncertainty of the results based on DST as well as quantified results. Thus, the proposed model is expected to be able to support the decision-making process of the gas field project using quantitative results as a systematic framework, and it was developed as a stand-alone system to improve its usefulness in practice. Consequently, the amount of information and the mathematical approach are expected to improve the quality and opportunity of decision making for LNG projects for enterprises.

Keywords: project screen, energy enterprise, decision support system, Dempster-Shafer theory

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Authors: Sleman Yahya Rasul

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Due to their transparency, various types of glass are utilized in numerous applications where clear visibility is essential. One such application involves environments where radiography, radiotherapy, and X-ray devices are used, all of which involve exposure to radiation. As is well-known, radiation can be lethal to humans. Consequently, there is a need for glass that can absorb and block these harmful rays in such settings. Effective protection from radiation typically requires materials with high atomic numbers and densities. Currently, lead oxide-infused glasses are commonly used for this purpose, but due to the toxicity of lead oxide, there is a demand for safer alternatives. HfO2 has been selected as an additive for boro-tellurite (M1-M2-M3) glasses intended for radiation shielding because it has a high atomic number, high density, and is non-toxic. In this study, new glasses will be developed as alternatives to leaded glasses by incorporating x mol% HfO2 into the boro-tellurite glass structure. The glass compositions will be melted and quenched using the traditional method in an alumina crucible at temperatures between 900–1100°C. The resulting glasses will be evaluated for their elastic properties (including elastic modulus, shear modulus, bulk modulus, and Poisson ratio), density, hardness, and fracture toughness. X-ray diffraction (XRD) will be used to examine the amorphous nature of the glasses, while Differential Thermal Analysis (DTA) will provide thermal analysis. Optical properties will be assessed through UV-Vis and Photoluminescence Spectroscopy, and structural properties will be studied using Raman spectroscopy and FTIR spectroscopy. Additionally, the radiation shielding capabilities will be investigated by measuring parameters such as mass attenuation coefficient, half-value thickness, mean free path, effective atomic number (Z_eff), and effective electron density (N_e). The aim of this study is to develop new, lead-free glasses with excellent optical properties and high mechanical strength to replace the leaded glasses currently used for radiation shielding.

Keywords: boro-tellurite glasses, hfo2, radiation shielding, mechanical properties, elastic properties, optical properties

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Authors: Zohreh Rostami, Arezoo Khosravi, Mohammad Nikpoor Aghdam, Mahmood Salesi

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Background: Cardiovascular mortality in chronic kidney disease (CKD) and end stage renal disease (ESRD) patients have a strong relationship with baseline or progressive left ventricular hypertrophy (LVH) meanwhile in hemodialysis patients 10% decrement in left ventricular mass was associated with 28% reduction in cardiovascular mortality risk. In consonance with these arguments, we designed a study to measure morphological and functional echocardiographic variations early after transplantation. Method: The patients with normal renal function underwent two advanced echocardiographic studies to examine the structural and functional changes in left ventricular mass before and 3-month after transplantation. Results: From a total of 23 participants 21(91.3%) presented with left ventricular hypertrophy, 60.9% in eccentric and 30.4% in concentric group. Diastolic dysfunction improved in concentric group after transplantation. Both in pre and post transplantation global longitudinal strain (GLS)- average in eccentric group was more than concentric (-17.45 ± 2.75 vs -14.3 ± 3.38 p=0.03) and (-18.08 ± 2.6 vs -16.1 ± 2.7 p= 0.04) respectively. Conclusion: Improvement and recovery of left ventricular function in concentric group was better and sooner than eccentric after kidney transplantation. Although fractional shortening and diastolic function and GLS-4C in pre-transplantation in concentric group was worse than eccentric, but therapeutic response to kidney transplantation in concentric was more and earlier than eccentric group.

Keywords: chronic kidney disease, end stage renal disease, left ventricular hypertrophy, global longitudinal strain

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Authors: O. Altuntaş, A. Güral

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The hardness-microstructure relationships of spherical cementite in bainitic matrix obtained by a different heat treatment cycles carried out to high carbon powder metallurgy (P/M) steel were investigated. For this purpose, 1.5 wt.% natural graphite powder admixed in atomized iron powders and the mixed powders were compacted under 700 MPa at room temperature and then sintered at 1150 °C under a protective argon gas atmosphere. The densities of the green and sintered samples were measured via the Archimedes method. A density of 7.4 g/cm³ was obtained after sintering and a density of 94% was achieved. The sintered specimens having primary cementite plus lamellar pearlitic structures were fully quenched from 950 ^°C temperature and then over-tempered at 705 °C temperature for 60 minutes to produce spherical-fine cementite particles in the ferritic matrix. After by this treatment, these samples annealed at 735 °C temperature for 3 minutes were austempered at 300 °C salt bath for a period of 1 to 5 hours. As a result of this process, it could be able to produced spherical cementite particle in the bainitic matrix. This microstructure was designed to improve wear and toughness of P/M steels. The microstructures were characterized and analyzed by SEM and micro and macro hardness.

Keywords: powder metallurgy steel, bainite, cementite, austempering and spheroidization heat treatment

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Authors: Jun Xu, Haiyan Xiao

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The Analects (Lunyu) is one of the most recognized Confucian classics and one of the earliest Chinese classics that have been translated into English and known to the West. Research on the translation of The Analects has witnessed a transfer from the comparison of the text and language to a wider description of social and cultural contexts. Mainly on the basis of Legge and Waley’s translations of The Analects, this paper integrates Lefevere’s theory of rewriting and Verschueren’s theory of adaptation and explores the influence of ideology and poetics on the translation. It analyses how translators make adaptive decisions in the manipulation of ideology and poetics. It is proved that the English translation of The Analects is the translators’ initiative rewriting of the original work, which is a selective and adaptive process in the multi-layered contexts of the target language. The research on the translation of classics should include both the manipulative factors and translator’s initiative as well.

Keywords: The Analects, ideology, poetics, rewriting, adaptation

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Authors: Seid Yimer Abate, Ding-Chi Huang, Yu-Tai Tao

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In this study, charge extraction characteristics at the perovskite/TiO2 interface in the conventional perovskite solar cell is studied by interface engineering. Self-assembled monolayers of phosphonic acids with different chain length and terminal functional group were used to modify mesoporous TiO2 surface to modulate the surface property and interfacial energy barrier to investigate their effect on charge extraction and transport from the perovskite to the mp-TiO2 and then the electrode. The chain length introduces a tunnelling distance and the end group modulate the energy level alignment at the mp-TiO2 and perovskite interface. The work function of these SAM-modified mp-TiO2 varied from −3.89 eV to −4.61 eV, with that of the pristine mp-TiO2 at −4.19 eV. A correlation of charge extraction and transport with respect to the modification was attempted. The study serves as a guide to engineer ETL interfaces with simple SAMs to improve the charge extraction, carrier balance and device long term stability. In this study, a maximum PCE of ~16.09% with insignificant hysteresis was obtained, which is 17% higher than the standard device.

Keywords: Energy level alignment, Interface engineering, Perovskite solar cells, Phosphonic acid monolayer, Tunnelling distance

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Authors: Bharath Kenchappa, Kunigal Shivakumar

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Lightweight, low thermal conductivity and high temperature resistant materials or the system with moderate mechanical properties and capable of taking high heating rates are needed in both commercial and military applications. A single material with these attributes is very difficult to find and one needs to come with innovative ideas to make such material system using what is available. To bring down the cost of the system, one has to be conscious about the cost of basic materials. Such a material system can be called as the thermal barrier system. This paper focuses on developing, testing and characterization of material system for thermal barrier applications. The material developed is porous, low density, low thermal conductivity of 0.1062 W/m C and glass transition temperature about 310 C. Also, the thermal properties of the developed material was measured in both longitudinal and thickness direction to highlight the fact that the material shows isotropic behavior. The material is called modified Eco-Core which uses only less than 9% weight of high-char resin in the composite. The filler (reinforcing material) is a component of fly ash called Cenosphere, they are hollow micro-bubbles made of ceramic materials. Special mixing-technique is used to surface coat the fillers with a thin layer of resin to develop a point-to-point contact of particles. One could use commercial ceramic micro-bubbles instead of Cenospheres, but it is expensive. The bulk density of Cenospheres is about 0.35 g/cc and we could accomplish the composite density of about 0.4 g/cc. One percent filler weight of 3mm length standard drywall grade fibers was used to bring the added toughness. Both thermal and mechanical characterization was performed and properties are documented. For higher temperature applications (up to 1,000 C), a hybrid system was developed using an aerogel mat. Properties of combined material was characterized and documented. Thermal tests were conducted on both the bare modified Eco-Core and hybrid materials to assess the suitability of the material to a thermal barrier application. The hybrid material system was found to meet the requirement of the application.

Keywords: aerogel, fly ash, porous material, thermal barrier

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Authors: Pei Li, Chunyi Zhi

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Conversion-type lithium-ion batteries show great potential as high-energy-density, low-cost and sustainable alternatives to current transition-metal-based intercalation cells. Li-Cl₂/Li⁻I₂ conversion batteries, based on anionic redox reactions of Cl⁻/Cl⁰ or I⁻/I⁰, are highly attractive due to their superior voltage and capacity. However, a redox-active and reversible chlorine cathode has not been developed in organic electrolytes. And thermodynamic instability and shuttling issues of iodine cathodes have plagued the active iodine loading, capacity retention and cyclability. By reversible chemical bonds, we develop reversible chlorine redox reactions in organic electrolytes with interhalogen bonds between I and Cl for Li-I₂ batteries and develop a highly thermally stable I/I₃--bonded organic salts with iodine content up to 80% as cathode materials for the rechargeable Li-I₂ batteries. The demonstration of reversible chemical bonds enabled rechargeable Li-halogen batteries opens a new avenue to develop halogen compound cathodes.

Keywords: conversion-type, chlorine, halogen cathode, high energy density, iodine, interhalogen bond, lithium-ion batteries

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Authors: Dilek Cetin Alisar, Oya Umit Yemisci, Selin Ozen, Seyhan Sozay

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New approaches and treatment modalities are being developed to make patients more functional and independent in stroke rehabilitation. One of these approaches is transcranial direct stimulation therapy (tDCS), which aims to improve the hemiplegic upper limb function of stroke patients. tDCS therapy is not in the routine rehabilitation program; however, the studies about tDCS therapy on stroke rehabilitation was increased in recent years. Evaluate the effect of tDCS treatment on upper extremity motor function in patients with subacute stroke was aimed in our study. 32 stroke patients (16 tDCS group, 16 sham groups) who were hospitalized for rehabilitation in Başkent University Physical Medicine and Rehabilitation Clinic between 01.08.2016-20.01-2018 were included in the study. The conventional upper limb rehabilitation program was used for both tDCS and control group patients for 3 weeks, 5 days a week, for 60-120 minutes a day. In addition to the conventional stroke rehabilitation program in the tDAS group, bihemispheric tDCS was administered for 30 minutes daily. Patients were evaluated before treatment and after 1 week of treatment. Functional independence measure self-care score (FIM), Brunnstorm Recovery Stage (BRS), and Fugl-Meyer (FM) upper extremity motor function scale were used. There was no difference in demographic characteristics between the groups. There were no significant differences between BRS and FM scores in two groups, but there was a significant difference FIM score (p=0.05. FIM, BRS, and FM scores are significantly in the tDCS group, when before therapy and after 1 week of therapy, however, no difference is found in the shame group (p < 0,001). When FBS and FM scores were compared, there were statistical significant differences in tDCS group (p < 0,001). In conclusion, this randomized double-blind study showed that bihemispheric tDCS treatment was found to be superior to upper extremity motor and functional enhancement in addition to conventional rehabilitation methods in subacute stroke patients. In order for tDCS therapy to be used routinely in stroke rehabilitation, there is a need for more comprehensive, long-termed, randomized controlled clinical trials in order to find answers to many questions, such as the duration and intensity of treatment.

Keywords: cortical stimulation, motor function, rehabilitation, stroke

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Authors: Najmeh Hoseini

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Strokerecovery happens through neuroplasticity, which is highly influenced by the environment, including neuro-rehabilitation. Transcranial direct current stimulation (tDCS) may enhance recovery by modulating neuroplasticity. With tDCS, weak direct currents are applied noninvasively to modify excitability in the cortical areas under its electrodes. Combined with functional activities, this may facilitate motor recovery in neurologic disorders such as stroke. The purpose of this case study was to examine the effect of tDCS combined with 30 minutes of traditional physical therapy (PT)on arm function following a stroke. A 29-year-old male with chronic stroke involving the left middle cerebral artery territory went through the treatment protocol. Design The design included 5 weeks of treatment: 1 week of traditional PT, 2 weeks of sham tDCS combined with traditional PT, and 2 weeks of tDCS combined with traditional PT. PT included functional electrical stimulation (FES) of wrist extensors followed by task-specific functional training. Dual hemispheric tDCS with 1 mA intensity was applied on the sensorimotor cortices for the first 20 min of the treatment combined with FES. Assessments before and after each treatment block included Modified Ashworth Scale, ChedokeMcmaster Arm and Hand inventory, Action Research Arm Test (ARAT), and the Box and Blocks Test. Results showed reduced spasticity in elbow and wrist flexors only after tDCS combination weeks (+1 to 0). The patient demonstrated clinically meaningful improvements in gross motor and fine motor control over the duration of the study; however, components of the ARAT that require fine motor control improved the greatest during the experimental block. Average time improvement compared to baseline was26.29 s for tDCS combination weeks, 18.48 s for sham tDCS, and 6.83 for PT standard of care weeks. Combining dual hemispheric tDCS with the standard of care PT demonstrated improvements in hand dexterity greater than PT alone in this patient case.

Keywords: tDCS, stroke, case study, physical therapy

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Authors: Leonardo Costa Pereira, Frederico Santos Santana, Mauro Karnikowski, Luís Sinésio Silva Neto, Aline Oliveira Gomes, Marisete Peralta Safons, Margô Gomes De Oliveira Karnikowski

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In Brazil, projections of population aging follow all world projections, the birth rate tends to be surpassed by the mortality rate around the year 2045. Historically, the population of Brazilian blacks suffered for several centuries from the oppression of dominant classes. A group, especially of blacks, stands out in relation to territorial, historical and social aspects, and for centuries they have isolated themselves in small communities, in order to maintain their freedom and culture. The isolation of the Quilombola communities generated socioeconomic effects as well as the health of these blacks. Thus, the objective of the present study is to verify the association of body composition parameters with lower and upper limb strength and functional capacity in Quilombola remnants. The research was approved by ethics committee (1,771,159). Anthropometric evaluations of hip and waist circumference, body mass and height were performed. In order to verify the body composition, the relationship between stature and body mass (BM) was performed, generating the body mass index (BMI), as well as the dual-energy X-ray absorptiometry (DEXA) test. The Time Up and Go (TUG) test was used to evaluate the functional capacity, and a maximum repetition test (1MR) for knee extension and handgrip (HG) was applied for strength magnitude analysis. Statistical analysis was performed using the statistical package SPSS 22.0. Shapiro Wilk's normality test was performed. For the possible correlations, the suggestions of the Pearson or Spearman tests were adopted. The results obtained after the interpretation identified that the sample (n = 18) was composed of 66.7% of female individuals with mean age of 66.07 ± 8.95 years. The sample’s body fat percentage (%BF) (35.65 ± 10.73) exceeds the recommendations for age group, as well as the anthropometric parameters of hip (90.91 ± 8.44cm) and waist circumference (80.37 ± 17.5cm). The relationship between height (1.55 ± 0.1m) and body mass (63.44 ± 11.25Kg) generated a BMI of 24.16 ± 7.09Kg/m2, that was considered normal. The TUG performance was 10.71 ± 1.85s. In the 1MR test, 46.67 ± 13.06Kg and in the HG 23.93±7.96Kgf were obtained, respectively. Correlation analyzes were characterized by the high frequency of significant correlations for height, dominant arm mass (DAM), %BF, 1MR and HG variables. In addition, correlations between HG and BM (r = 0.67, p = 0.005), height (r = 0.51, p = 0.004) and DAM (r = 0.55, p = 0.026) were also observed. The strength of the lower limbs correlates with BM (r = 0.69, p = 0.003), height (r = 0.62, p = 0.01) and DAM (r = 0.772, p = 0.001). In this way, we can conclude that not only the simple spatial relationship of mass and height can influence in predictive parameters of strength or functionality, being important the verification of the conditions of the corporal composition. For this population, height seems to be a good predictor of strength and body composition.

Keywords: African Continental Ancestry Group, body composition, functional capacity, strength

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Authors: Cecilia Perri, Vincenzo Corvello

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The aim of the present study is to investigate consumers' determinants of intention toward the adoption of Smart Grid solutions and technologies. Ajzen's Theory of Planned Behaviour (TPB) model is applied and tested to explain the formation of such adoption intention. An exogenous variable, taking into account the resistance to change of individuals, was added to the basic model. The elicitation study allowed obtaining salient modal beliefs, which were used, with the support of literature, to design the questionnaire. After the screening phase, data collected from the main survey were analysed for evaluating measurement model's reliability and validity. Consistent with the theory, the results of structural equation analysis revealed that attitude, subjective norm, and perceived behavioural control positively, which affected the adoption intention. Specifically, the variable with the highest estimate loading factor was found to be the perceived behavioural control, and, the most important belief related to each construct was determined (e.g., energy saving was observed to be the most significant belief linked with attitude). Further investigation indicated that the added exogenous variable has a negative influence on intention; this finding confirmed partially the hypothesis, since this influence was indirect: such relationship was mediated by attitude. Implications and suggestions for future research are discussed.

Keywords: adoption of innovation, consumers behaviour, energy management, smart grid, theory of planned behaviour

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Authors: Monu Ojha, Rahul Rana, Satywati Sharma, Kavya Dashora

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The global production rate of plastics has increased enormously and global demand for polyethylene resins –High-density polyethylene (HDPE), Linear low-density polyethylene (LLDPE) and Low-density polyethylene (LDPE) is expected to rise drastically, with very high value. These get accumulated in the environment, posing a potential ecological threat as they are degrading at a very slow rate and remain in the environment indefinitely. The aim of the present study was to investigate the potential of commonly found soil microbes like Bacillus subtilus, Aspergillus niger, Pseudomonas fluroscence for their ability to biodegrade LDPE in the lab on solid and liquid media conditions as well as in presence of 1% salt in the soil. This study was conducted at Indian Institute of Technology, Delhi, India from July to September where average temperature and RH (Relative Humidity) were 33 degrees Celcius and 80% respectively. It revealed that the weight loss of LDPE strip obtained from market of approximately 4x6 cm dimensions is more in liquid broth media than in solid agar media. The percentage weight loss by P. fluroscence, A. niger and B. subtilus observed after 80 days of incubation was 15.52, 9.24 and 8.99% respectively in broth media and 6.93, 2.18 and 4.76 % in agar media. The LDPE strips from same source and on the same were subjected to soil in presence of above microbes with 1% salt (NaCl: obtained from commercial table salt) with temperature and RH 33 degree Celcius and 80%. It was found that the rate of degradation increased in the soil than under lab conditions. The rate of weight loss of LDPE strips under same conditions given in lab was found to be 32.98, 15.01 and17.09 % by P. fluroscence, A. niger and B. subtilus respectively. The breaking strength was found to be 9.65N, 29N and 23.85 N for P. fluroscence, A. niger and B. subtilus respectively. SEM analysis conducted on Zeiss EVO 50 confirmed that surface of LDPE becomes physically weak after biological treatment. There was the increase in the surface roughness indicating Surface erosion of LDPE film. FTIR (Fourier-transform infrared spectroscopy) analysis of the degraded LDPE films showed stretching of aldehyde group at 3334.92 and 3228.84 cm-1,, C–C=C symmetric of aromatic ring at 1639.49 cm-1.There was also C=O stretching of aldehyde group at 1735.93 cm-1. N=O peak bend was also observed which corresponds to 1365.60 cm-1, C–O stretching of ether group at 1217.08 and 1078.21 cm-1.

Keywords: microbial degradation, LDPE, Aspergillus niger, Bacillus subtilus, Peudomonas fluroscence, common salt

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Authors: Temitope Faloye

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The absence of equity and transparency in Nigeria's economic system has resulted in unemployment. Women’s unemployment rate remains higher because women's range of jobs is often narrower due to discriminatory attitudes of employers and gender segregation in the labor market. Gender inequality is one of the strong factors of unemployment, especially in developing countries like Nigeria, where the female gender is marginalized in the labor force market. However, gender equality in terms of labor market access and employment condition has not yet been attained. Feminist theory is considered as an appropriate theory for this study. The study will use a mixed-method design, collecting qualitative and quantitative data to provide answers to the research questions. Therefore, the research study aims to investigate the present situation of gender inequality in the Nigerian labor market.

Keywords: unemployment, gender inequality, gender equality, labor market, female graduate

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Authors: Saleh O. Allehabi, V. A. Dzubaa, V. V. Flambaum, Jiguang Li, A. V. Afanasjev, S. E. Agbemava

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Recently developed versions of the configuration method for open shells, configuration interaction with perturbation theory (CIPT), and configuration interaction with many-body perturbation theory (CI+MBPT) techniques are used to study the electronic structure of Er, Fm, and No atoms. Excitation energies of odd states connected to the even ground state by electric dipole transitions, the corresponding transition rates, isotope shift, hyperfine structure, ionization potentials, and static scalar polarizabilities are calculated. The way of extracting parameters of nuclear charge distribution beyond nuclear root mean square (RMS) radius, e.g., a parameter of quadrupole deformation β, is demonstrated. In nuclei with spin > 1/2, parameter β is extracted from the quadrupole hyperfine structure. With zero nuclear spin or spin 1/2, it is impossible since quadrupole zero, so a different method was developed. The measurements of at least two atomic transitions are needed to disentangle the contributions of the changes in deformation and nuclear RMS radius into field isotopic shift. This is important for testing nuclear theory and for searching for the hypothetical island of stability. Fm and No are heavy elements approaching the superheavy region, for which the experimental data are very poor, only seven lines for the Fm element and one line for the No element. Since Er and Fm have similar electronic structures, calculations for Er serve as a guide to the accuracy of the calculations. Twenty-eight new levels of Fm atom are reported.

Keywords: atomic spectra, electronic transitions, isotope effect, electron correlation calculations for atoms

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Authors: J. Iqbal, Z. Zara

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Five new Acceptor-Donor-Acceptor (A-D-A) type small donor molecules (M1-M5) namely; dimethyl cyanoacetate terthiophene di(methylthiophene) dibenzosilole (DMCAO3TBS) (M1), dimelononitrile terthiophene di(methylthiophene) dibenzosilole (DMCNTBS) (M2), dimethyl rhodanine terthiophene di(methylthiophene) dibenzosilole (DMRTBS) (M3), dimelanonitrile terthiophene di(methylthiophene) methyl fluorene (DMCNTF) (M4) and dimethyl rhodanine terthiophene di(methylthiophene) methyl fluorine (DMRTF) (M5) were designed and theoretically explored their electronic, photophysical and geometrical properties via DFT best functional MPW1PW91/6-311G (d,p) level of theory with respect to reference molecules dioctyl cyanoacetate terthiophene di(octylthiophene) dioctylfluorene (DCAO3TF) (Ra) and dioctyl cyanoacetate terthiophene di(octylthiophene) octylcarbazole (DCAO3TCz) (Rb). Among the designed donor molecules (M1-M5), M2 and M4 represented lowest band gap value (2.480 eV and 2.47 eV) with distinctive broad absorption peak at 598 and 601 nm in chloroform due to the presence of stronger electron withdrawing acceptor molecule which pulls the λmax value towards red shift. Theoretically estimated reorganization energies of these molecules recommended excellent property of charge mobility. The designed donor molecules M1-M5, demonstrated lower λe value with reference to their λh, showing that these molecules could be ideal candidates for the transfer of electron with and M2, M4 are best among these as champion molecules with having lowest λe (0.006 D and 0.005 D respectively). Additionally, the Voc of M2 and M4 are 2.01 eV and 1.85 eV respectively with reference respect to PCBM. Thus, our present investigation suggested that our designed donor molecules (M1-M5) are suitable candidates for the solar cell and proposed for high and better performance for the small molecule based solar cell devices.

Keywords: dibenzisilol, donor materials, hole mobility, organic solar cells

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