Search results for: density functional theoretical

Authors: S. S. Kharintsev, E. A. Chernykh, S. K. Saikin, A. I. Fishman, S. G. Kazarian

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Recent advances in improving information storage performance are inseparably linked with circumvention of fundamental constraints such as the supermagnetic limit in heat assisted magnetic recording, charge loss tolerance in solid-state memory and the Abbe’s diffraction limit in optical storage. A substantial breakthrough in the development of nonvolatile storage devices with dimensional scaling has been achieved due to phase-change chalcogenide memory, which nowadays, meets the market needs to the greatest advantage. A further progress is aimed at the development of versatile nonvolatile high-speed memory combining potentials of random access memory and archive storage. The well-established properties of light at the nanoscale empower us to use them for recording optical information with ultrahigh density scaled down to a single molecule, which is the size of a pit. Indeed, diffraction-limited optics is able to record as much information as ~1 Gb/in2. Nonlinear optical effects, for example, two-photon fluorescence recording, allows one to decrease the extent of the pit even more, which results in the recording density up to ~100 Gb/in2. Going beyond the diffraction limit, due to the sub-wavelength confinement of light, pushes the pit size down to a single chromophore, which is, on average, of ~1 nm in length. Thus, the memory capacity can be increased up to the theoretical limit of 1 Pb/in2. Moreover, the field confinement provides faster recording and readout operations due to the enhanced light-matter interaction. This, in turn, leads to the miniaturization of optical devices and the decrease of energy supply down to ~1 μW/cm². Intrinsic features of light such as multimode, mixed polarization and angular momentum in addition to the underlying optical and holographic tools for writing/reading, enriches the storage and encryption of optical information. In particular, the finite extent of the near-field penetration, falling into a range of 50-100 nm, gives the possibility to perform 3D volume (layer-to-layer) recording/readout of optical information. In this study, we demonstrate a comprehensive evidence of isotropic-to-homeotropic phase transition of the azobenzene-functionalized polymer thin film exposed to light and dc electric field using near-field optical microscopy and scanning capacitance microscopy. We unravel a near-field Raman dichroism of a sub-10 nm thick epoxy-based side-chain azo-polymer films with polarization-controlled tip-enhanced Raman scattering. In our study, orientation of azo-chromophores is controlled with a bias voltage gold tip rather than light polarization. Isotropic in-plane and homeotropic out-of-plane arrangement of azo-chromophores in glassy environment can be distinguished with transverse and longitudinal optical near-fields. We demonstrate that both phases are unambiguously visualized by 2D mapping their local dielectric properties with scanning capacity microscopy. The stability of the polar homeotropic phase is strongly sensitive to the thickness of the thin film. We make an analysis of α-transition of the azo-polymer by detecting a temperature-dependent phase jump of an AFM cantilever when passing through the glass temperature. Overall, we anticipate further improvements in optical storage performance, which approaches to a single molecule level.

Keywords: optical memory, azo-dye, near-field, tip-enhanced Raman scattering

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Authors: Aziza Barnawi

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Background: Regular exercise reduces risk factors associated with cardiovascular diseases. Over the past decade, exercise interventions have been introduced to reduce the risk of and prevent coronary artery disease (CAD). Elevated low-density lipoproteins (LDL) contribute to the formation of atherosclerosis, its manifestations on the endothelial narrow the coronary artery and affect the endothelial function. Therefore, flow-mediated dilation (FMD) technique is used to assess the function. The results of previous studies have been inconsistent and difficult to interpret across different types of exercise programs. The relationship between exercise therapy and lipid levels has been extensively studied, and it is known to improve the lipid profile and endothelial function. However, the effectiveness of exercise in altering LDL levels and improving blood flow is controversial. Objective: This review aims to explore the evidence and quantify the impact of exercise training on LDL levels and vascular function by FMD. Methods: Electronic databases were searched PubMed, Google Scholar, Web of Science, the Cochrane Library, and EBSCO using the keywords: “low and/or moderate aerobic training”, “blood flow”, “atherosclerosis”, “LDL mediated blood flow”, “Cardiac Rehabilitation”, “low-density lipoproteins”, “flow-mediated dilation”, “endothelial function”, “brachial artery flow-mediated dilation”, “oxidized low-density lipoproteins” and “coronary artery disease”. The studies were conducted for 6 weeks or more and influenced LDL levels and/or FMD. Studies with different intensity training and endurance training in healthy or CAD individuals were included. Results: Twenty-one randomized controlled trials (RCTs) (14 FMD and 7 LDL studies) with 776 participants (605 exercise participants and 171 control participants) met eligibility criteria and were included in the systematic review. Endurance training resulted in a greater reduction in LDL levels and their subfractions and a better FMD response. Overall, the training groups showed improved physical fitness status compared with the control groups. Participants whose exercise duration was ≥150 minutes /week had significant improvement in FMD and LDL levels compared with those with <150 minutes/week.Conclusion: In conclusion, although the relationship between physical training, LDL levels, and blood flow in CAD is complex and multifaceted, there are promising results for controlling primary and secondary prevention of CAD by exercise. Exercise training, including resistance, aerobic, and interval training, is positively correlated with improved FMD. However, the small body of evidence for LDL studies (resistance and interval training) did not prove to be significantly associated with improved blood flow. Increasing evidence suggests that exercise training is a promising adjunctive therapy to improve cardiovascular health, potentially improving blood flow and contributing to the overall management of CAD.

Keywords: exercise training, low density lipoprotein, flow mediated dilation, coronary artery disease

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Authors: Barzin Rajabloo, Martin Desilets

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First, an electrochemical model for the reduction of CO₂ into CH₃OH is developed in which mass and charge transfer, reactions at the surface of the electrodes and fluid flow of the electrolyte are considered. This mathematical model is developed in COMSOL Multiphysics® where both secondary and tertiary current distribution interfaces are coupled to consider concentrations and potentials inside different parts of the cell. Constant reaction rates are assumed as the fitted parameters to minimize the error between experimental data and modeling results. The model is validated through a comparison with experimental data in terms of faradaic efficiency for production of CH₃OH, the current density in different applied cathode potentials as well as current density in different electrolyte flow rates. The comparison between model outputs and experimental measurements shows a good agreement. The model indicates the higher hydrogen evolution in comparison with CH₃OH production as well as mass transfer limitation caused by CO₂ concentration, which are consistent with findings in the literature. After validating the model, in the second part of the study, some design parameters of the cell, such as cathode geometry and catholyte/anolyte channel widths, are modified to reach better performance and higher faradaic efficiency of methanol production.

Keywords: carbon dioxide, electrochemical reduction, methanol, modeling

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Authors: Christopher J. Johnston

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This paper presents the finding of a research study in which novice (first and second year) elementary teachers (grades Kindergarten – six) evaluated various mathematics Virtual Manipulatives, websites, and Applets (tools) for use in mathematics instruction. Participants identified the criteria they used for evaluating these types of resources and provided recommendations for or against five pre-selected tools. During the study, participants participated in three data collection activities: (1) A brief Likert-scale survey which gathered information about their attitudes toward technology use; (2) An identification of criteria for evaluating technology tools; and (3) A review of five pre-selected technology tools in light of their self-identified criteria. Data were analyzed qualitatively using four theoretical categories (codes): Software Features (41%), Mathematics (26%), Learning (22%), and Motivation (11%). These four theoretical categories were then grouped into two broad categories: Content and Instruction (Mathematics and Learning), and Surface Features (Software Features and Motivation). These combined, broad categories suggest novice teachers place roughly the same weight on pedagogical features as they do technological features. Implications for mathematics teacher educators are discussed, and suggestions for future research are provided.

Keywords: mathematics education, novice teachers, technology, virtual manipulatives

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Authors: Abid Ali Abid

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One-dimensional (1-D) particle-in-cell (PIC) electrostatic simulations are carried out to investigate the electrostatic waves, whose constituents are hot, cold and beam electrons in the background of motionless positive ions. In fact, the electrostatic modes excited are electron acoustic waves, beam driven waves as well as Langmuir waves. It is assessed that the relevant plasma parameters, for example, hot electron temperature, beam electron drift speed, and the electron beam density significantly modify the electrostatics wave's profiles. In the nonlinear stage, the wave-particle interaction becomes more evident and the waves have obtained its saturation level. Consequently, electrons become trapped in the waves and trapping vortices are clearly formed. Because of this trapping vortices and mixing of the electrons in phase space, finally, lead to electrons thermalization. It is observed that for the high-density value of the beam-electron, the solitary waves having a bipolar form of the electric field. These solitons are the nonlinear Brenstein-Greene and Kruskal wave mode that attributes the trapping of electrons potential well of phase-space hole. These examinations revealed that electrostatic waves have been exited in beam-plasma model and producing waves having broad-frequency ranges, which may clarify the broadband electrostatic noise (BEN) spectrum studied in the auroral zone.

Keywords: electron acoustic waves, trapping of cold electron, Langmuir waves, particle-in cell simulation

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Authors: Li Long, Thomas Ortlepp

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A theoretical model for the optimization of thermopile sensor performance is developed for thermoelectric-based infrared radiation detection. It is shown that the performance of polycrystalline silicon film thermopile sensor can be optimized according to the thermoelectric quality factor, sensor layer structure factor, and sensor layout geometrical form factor. Based on the properties of electrons, phonons, grain boundaries, and their interactions, the thermoelectric quality factor of polycrystalline silicon is analyzed with the relaxation time approximation of the Boltzmann transport equation. The model includes the effect of grain structure, grain boundary trap properties, and doping concentration. The layer structure factor is analyzed with respect to the infrared absorption coefficient. The optimization of layout design is characterized by the form factor, which is calculated for different sensor designs. A double-layer polycrystalline silicon thermopile infrared sensor on a suspended membrane has been designed and fabricated with a CMOS-compatible process. The theoretical approach is confirmed by measurement results.

Keywords: polycrystalline silicon, relaxation time approximation, specific detectivity, thermal conductivity, thermopile infrared sensor

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Authors: Masome Moeni, Roya Abedizadeh, Elham Aram, Hamid Sadeghi-Abandansari, Davood Sabour, Robert Menzel, Ali Hassanpour

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Significant number of studies and preclinical research in formulation of cancer nano-pharmaceutics have led to an improvement in cancer care. Nonetheless, the antineoplastic agents have ‘failed to live up to its promise’ since their clinical performance is moderately low. For almost ninety years, iron oxide nanoparticles (IONPS) have managed to keep its reputation in clinical application due to their low toxicity, versatility and multi-modal capabilities. Drug Administration approved utilization of IONPs for diagnosis of cancer as contrast media in magnetic resonance imaging, as heat mediator in magnetic hyperthermia and for the treatment of iron deficiency. Furthermore, IONPs have high drug-loading capacity, which makes them good candidates as therapeutic agent transporters. There are yet challenges to overcome for successful clinical application of IONPs, including stability of drug and poor delivery, which might lead to (i) drug resistance, (ii) shorter blood circulation time, and (iii) rapid elimination and adverse side effects from the system. In this study, highly stable and super paramagnetic IONPs were prepared for efficient and targeted drug delivery in cancer treatment. The synthesis procedure was briefly involved the production of IONPs via co-precipitation followed by coating with tetraethyl orthosilicate and 3-aminopropylethoxysilane and grafting with folic acid for stability targeted purposes and controlled drug release. Physiochemical and morphological properties of modified IONPs were characterised using different analytical techniques. The resultant IONPs exhibited clusters of 10 nm spherical shape crystals with less than 100 nm size suitable for drug delivery. The functionalized IONP showed mesoporous features, high stability, dispersibility and crystallinity. Subsequently, the functionalized IONPs were successfully loaded with oxaliplatin, a chemotherapeutic agent, for a controlled drug release in an actively targeting cancer cells. FT-IR observations confirmed presence of oxaliplatin functional groups, while ICP-MS results verified the drug loading was ~ 1.3%.

Keywords: cancer treatment, chemotherapeutic agent, drug delivery, iron oxide, multi-functional nanoparticle

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Authors: Harsh Agarwal, Pratikkumar Patel, Maharshi Pathak

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Recently the low prices of Crude oil and increase in strict environmental regulations limit limits the use of diesel based muds as these muds are relatively costlier and toxic, as a result disposal of cuttings into the eco-system is a major issue faced by the drilling industries. To overcome these issues faced by the Oil Industry, an attempt has been made to develop oil-in-water emulsion mud system using nettlespurge oil. Nettlespurge oil could be easily available and its cost is around ₹30/litre which is about half the price of diesel in India. Oil-based mud (OBM) was formulated with Nettlespurge oil extracted from Nettlespurge seeds using the Soxhlet extraction method. The formulated nettlespurge oil mud properties were analysed with diesel oil mud properties. The compared properties were rheological properties, yield point and gel strength, and mud density and filtration loss properties, fluid loss and filter cake. The mud density measurement showed that nettlespurge OBM was slightly higher than diesel OBM with mud density values of 9.175 lb/gal and 8.5 lb/gal, respectively, at barite content of 70 g. Thus it has a higher lubricating property. Additionally, the filtration loss test results showed that nettlespurge mud fluid loss volumes, oil was 11 ml, compared to diesel oil mud volume of 15 ml. The filtration loss test indicated that the nettlespurge oil mud with filter cake thickness of 2.2 mm had a cake characteristic of thin and squashy while the diesel oil mud resulted in filter cake thickness of 2.7 mm with cake characteristic of tenacious, rubbery and resilient. The filtration loss test results showed that nettlespurge oil mud fluid loss volumes was much less than the diesel based oil mud. The filtration loss test indicated that the nettlespurge oil mud filter cake thickness less than the diesel oil mud filter cake thickness. So Low formation damage and the emulsion stability effect was analysed with this experiment. The nettlespurge oil-in-water mud system had lower coefficient of friction than the diesel oil based mud system. All the rheological properties have shown better results relative to the diesel based oil mud. Therefore, with all the above mentioned factors and with the data of the conducted experiment we could conclude that the Nettlespurge oil based mud is economically and well as eco-logically much more feasible than the worn out and shabby diesel-based oil mud in the Drilling Industry.

Keywords: economical feasible, ecological feasible, emulsion stability, nettle spurge oil, rheological properties, soxhlet extraction method

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Authors: Zineb Ouahdi

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Spirocyclic compound derivatives, with their unique heterocyclic motifs, serve as a continual source of inspiration in the pursuit of developing potential therapeutic agents. These compounds are diverse in their chemical structures; some have fully saturated skeletons, while others are partially unsaturated. Nevertheless, these compounds share a characteristic feature with natural products - the presence of at least one heteroatom in one of their rings. The inclusion of a C = O dipolarophile in pyridazinones imparts an exciting aspect for 1,3-dipolar cycloaddition reactions, the focal point of our study. Our research has involved a detailed theoretical investigation of the reaction between ethyl (Z)-2-bromo-2-(2-(p-tolyl)hydrazono)acetate and 6-methyl-4,5-dihydropyridazine-3(2H)-one. This has been accomplished using the DFT/B3LYP/6-31g(d,p) method, intending to illuminate the chemical pathway of this reaction. The chemical reactivity theories we used for this purpose included FMO, TS, and local and global indices derived from conceptual DFT. The theoretical framework outlined in this study allowed us to propose a reaction mechanism for cycloaddition reactions. It also enabled the identification of the potential activities of the analyzed compounds (P1, P2, P3, P4, P5, and P6) against the major protease of the coronavirus disease (COVID-19). This was achieved using various computational tools, including AutoDock Tools, Autodock Vina, Autodock 4, and PYRX.

Keywords: MEDT, pyridazin, cycloaddition, FMO, DFT, docking

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Authors: Tejasvi Parupudi, Mochen Li, Lakshya Mittal, Ignacio G. Camarillo, Raji Sundararajan

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With breast cancer becoming a global pandemic, it is very important to assess a woman’s risk profile accurately in a timely manner. Providing an estimate of the risk of developing breast cancer to a woman gives her an opportunity to consider options to decrease this risk. Women at low risk may be suggested yearly screenings whereas women with a high risk of developing breast cancer would be candidates for aggressive surveillance. Fortunately, there is a set of risk factors that are used to predict the probability of a woman being diagnosed with breast cancer in the future. Studying risk factors and understanding how they correlate to cancer is important for early diagnosis, prevention and reducing mortality rates. The effect of crucial risk factors among black and white women was compared in this study. The various risk factors analyzed include breast density, age, cancer in a first-degree relative, menopausal status, body mass index (BMI) and prior breast cancer diagnosis, etc. Breast density, age at first full-term birth and BMI were utilized in this study as important risk factors for the comparison of incidence rates between women of black and white races in the USA. Understanding the differences could lead to the development of solutions to reduce disparity in mortality rates among black women by improving overall access to care.

Keywords: big data, breast cancer, risk factors, incidence rates, mortality, race

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Authors: Adeline Meriaux, Claire Gaiani, Jennifer Burgain, Frantz Fournier, Lionel Muniglia, Jérémy Petit

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Spray-drying process is widely used for the production of dairy powders for food and pharmaceuticals industries. It involves the atomization of a liquid feed into fine droplets, which are subsequently dried through contact with a hot air flow. The resulting powders permit transportation cost reduction and shelf life increase but can also exhibit various interesting functionalities (flowability, solubility, protein modification or acid gelation), depending on operating conditions and milk composition. Indeed, particles porosity, surface composition, lactose crystallization, protein denaturation, protein association or crust formation may change. Links between spray-drying conditions and physicochemical and functional properties of powders were investigated by a design of experiment methodology and analyzed by principal component analysis. Quadratic models were developed, and multicriteria optimization was carried out by the use of genetic algorithm. At the time of abstract submission, verification spray-drying trials are ongoing. To perform experiments, milk from dairy farm was collected, skimmed, froze and spray-dried at different air pressure (between 1 and 3 bars) and outlet temperature (between 75 and 95 °C). Dry matter, minerals content and proteins content were determined by standard method. Solubility index, absorption index and hygroscopicity were determined by method found in literature. Particle size distribution were obtained by laser diffraction granulometry. Location of the powder color in the Cielab color space and water activity were characterized by a colorimeter and an aw-value meter, respectively. Flow properties were characterized with FT4 powder rheometer; in particular, compressibility and shearing test were performed. Air pressure and outlet temperature are key factors that directly impact the drying kinetics and powder characteristics during spray-drying process. It was shown that the air pressure affects the particle size distribution by impacting the size of droplet exiting the nozzle. Moreover, small particles lead to more cohesive powder and less saturated color of powders. Higher outlet temperature results in lower moisture level particles which are less sticky and can explain a spray-drying yield increase and the higher cohesiveness; it also leads to particle with low water activity because of the intense evaporation rate. However, it induces a high hygroscopicity, thus, powders tend to get wet rapidly if they are not well stored. On the other hand, high temperature provokes a decrease of native serum proteins, which is positively correlated to gelation properties (gel point and firmness). Partial denaturation of serum proteins can improve functional properties of powder. The control of air pressure and outlet temperature during the spray-drying process significantly affects the physicochemical and functional properties of powder. This study permitted to better understand the links between physicochemical and functional properties of powder to identify correlations between air pressure and outlet temperature. Therefore, mathematical models have been developed, and the use of genetic algorithm will allow the optimization of powder functionalities.

Keywords: dairy powders, spray-drying, powders functionalities, design of experiment

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Authors: Yanan Zhu

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Based on the previous work about the influence mechanism of the mobility difference of phenyl and thienyl substituent semiconductors, we have made further exploration towards to design high-performance organic thin-film transistors. The substituent groups effect plays a significant role in materials properties and device performance as well. For the theoretical study, simulation of materials property and crystal packing can supply scientific guidance for materials synthesis in experiments. This time, we have taken the computational methods to design a new material substituent with furan groups, which are the potential to be used in organic thin-film transistors and organic single-crystal transistors. The reorganization energy has been calculated and much lower than 2,6-diphenyl anthracene (DPAnt), which performs large mobility as more than 30 cm²V⁻¹s⁻¹. Moreover, the other important parameter, charge transfer integral is larger than DPAnt, which suggested the furan substituent material may get a much better charge transport data. On the whole, the mechanism investigation based on phenyl and thienyl assisted in designing novel materials with furan substituent, which is predicted to be an outperformed organic field-effect transistors.

Keywords: theoretical calculation, mechanism, mobility, organic transistors

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Authors: E. O. Adeleye

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Field experiments were conducted to investigate the effect of soil tillage techniques and poultry manure application on the soil properties and yam (Dioscorea rotundata) performance in Ondo, southwestern Nigeria for two farming seasons. Five soil tillage techniques, namely ploughing (P), ploughing plus harrowing (PH), manual ridging (MR), manual heaping (MH) and zero-tillage (ZT) each combined with and without poultry manure at the rate of 10 tha-1 were investigated. Data were obtained on soil properties, nutrient uptake, growth and yield of yam. Soil moisture content, bulk density, total porosity and post harvest soil chemical characteristics were significantly (p>0.05) influenced by soil tillage-manure treatments. Addition of poultry manure to the tillage techniques in the study increased soil total porosity, soil moisture content and reduced soil bulk density. Poultry manure improved soil organic matter, total nitrogen, available phosphorous, exchangeable Ca, k, leaf nutrients content of yam, yam growth and tuber yield relative to tillage techniques plots without poultry manure application. It is concluded that the possible deleterious effect of tillage on soil properties, growth and yield of yam on an alfisol in southwestern Nigeria can be reduced by combining tillage with poultry manure.

Keywords: poultry manure, tillage, soil chemical properties, yield

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Authors: Mohsin Ali Baloch, Saira Baloch

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Objective: The aim of this study was to evaluate the levels of serum lipid profiles in Urban and Rural Population of Sindh, to indicate the existing risk of cardiovascular diseases. Material and Methods: Study was conducted at Liaquat University of Medical & Health Sciences, in the cities of Jamshoro and Hyderabad of Sindh. Blood samples from 300 healthy individuals were collected in fasting condition, out them 100 were from rural population, 100 were urban while 100 were used as control group. The biochemistry of these samples was obtained by the analysis of total Cholesterol, high density lipoprotein Cholesterol (HDL), low-density lipoprotein Cholesterol (LDL) and Triglycerides using kit method on Analyzer Clinical Chemistry. Results and Conclusion: Serum levels of total cholesterol, Triglycerides, and LDL cholesterol were significantly raised in the rural and urban males, whereas HDL cholesterol was decreased as compared to the Healthy controls that indicated significant risk of CVD. Urban population was with more risk of CVD and male gender in both groups was at more risk. The worst lipid profile in gender wise distribution was observed in male gender of urban population with highest Total Cholesterol/HDL Ratio while female gender also shown moderate risk of CVD with highest LDL/HDL Ratio.

Keywords: cardiovascular diseases, lipid profiles, urban and rural population, LDL/HDL Ratio

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Authors: O. Abiodun Adeyinka, B. Adeyemo Adesesan

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The forensic use of handwriting depends on the analysis, comparison, and evaluation decisions made by forensic document examiners. When using biometric technology in forensic applications, it is necessary to compute Likelihood Ratio (LR) for quantifying strength of evidence under two competing hypotheses, namely the prosecution and the defense hypotheses wherein a set of assumptions and methods for a given data set will be made. It is therefore important to know how repeatable and reproducible our estimated LR is. This paper evaluated the accuracy and reproducibility of examiners' decisions. Confidence interval for the estimated LR were presented so as not get an incorrect estimate that will be used to deliver wrong judgment in the court of Law. The estimate of LR is fundamentally a Bayesian concept and we used two LR estimators, namely Logistic Regression (LoR) and Kernel Density Estimator (KDE) for this paper. The repeatability evaluation was carried out by retesting the initial experiment after an interval of six months to observe whether examiners would repeat their decisions for the estimated LR. The experimental results, which are based on handwriting dataset, show that LR has different confidence intervals which therefore implies that LR cannot be estimated with the same certainty everywhere. Though the LoR performed better than the KDE when tested using the same dataset, the two LR estimators investigated showed a consistent region in which LR value can be estimated confidently. These two findings advance our understanding of LR when used in computing the strength of evidence in handwriting using forensics.

Keywords: confidence interval, handwriting, kernel density estimator, KDE, logistic regression LoR, repeatability, reproducibility

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Authors: N. C. Sarkar, A. Bhaskar, Z. Zheng

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The driving behavior in area-based (i.e., non-lane based) traffic is induced by the presence of other individuals in the choice space from the driver’s visual perception area. The driving behavior of a subject vehicle is constrained by the potential leaders and leaders are frequently changed over time. This paper is to determine a stochastic model for a parameter of modified intelligent driver model (MIDM) in area-based traffic (as in developing countries). The parametric and non-parametric distributions are presented to fit the parameters of MIDM. The goodness of fit for each parameter is measured in two different ways such as graphically and statistically. The quantile-quantile (Q-Q) plot is used for a graphical representation of a theoretical distribution to model a parameter and the Kolmogorov-Smirnov (K-S) test is used for a statistical measure of fitness for a parameter with a theoretical distribution. The distributions are performed on a set of estimated parameters of MIDM. The parameters are estimated on the real vehicle trajectory data from India. The fitness of each parameter with a stochastic model is well represented. The results support the applicability of the proposed modeling for parameters of MIDM in area-based traffic flow simulation.

Keywords: area-based traffic, car-following model, micro-simulation, stochastic modeling

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Authors: Faiz N. K. Yusufi, Aquil Ahmed, Jamal Ahmad

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Diabetes in India is growing at an alarming rate and the complications caused by it need to be controlled. Coronary heart disease (CHD) is one of the complications that will be discussed for prediction in this study. India has the second most number of diabetes patients in the world. To the best of our knowledge, there is no CHD risk score for Indian type 2 diabetes patients. Any form of CHD has been taken as the event of interest. A sample of 750 was determined and randomly collected from the Rajiv Gandhi Centre for Diabetes and Endocrinology, J.N.M.C., A.M.U., Aligarh, India. Collected variables include patients data such as sex, age, height, weight, body mass index (BMI), blood sugar fasting (BSF), post prandial sugar (PP), glycosylated haemoglobin (HbA1c), diastolic blood pressure (DBP), systolic blood pressure (SBP), smoking, alcohol habits, total cholesterol (TC), triglycerides (TG), high density lipoprotein (HDL), low density lipoprotein (LDL), very low density lipoprotein (VLDL), physical activity, duration of diabetes, diet control, history of antihypertensive drug treatment, family history of diabetes, waist circumference, hip circumference, medications, central obesity and history of CHD. Predictive risk scores of CHD events are designed by cox proportional hazard regression. Model calibration and discrimination is assessed from Hosmer Lemeshow and area under receiver operating characteristic (ROC) curve. Overfitting and underfitting of the model is checked by applying regularization techniques and best method is selected between ridge, lasso and elastic net regression. Youden’s index is used to choose the optimal cut off point from the scores. Five year probability of CHD is predicted by both survival function and Markov chain two state model and the better technique is concluded. The risk scores for CHD developed can be calculated by doctors and patients for self-control of diabetes. Furthermore, the five-year probabilities can be implemented as well to forecast and maintain the condition of patients.

Keywords: coronary heart disease, cox proportional hazard regression, ROC curve, type 2 diabetes Mellitus

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Authors: Hadi Abdollahi, Bijan Iraj, Maryam Mirpourian, Behzad Shariatifar

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Background: The aim of the present study was to determine the relationship between neck circumferences (NC), as an indicator of upper body obesity, with anthropometric and cardio-metabolic factors among the first degree relatives of diabetes patients. Materials and Methods: This cross-sectional study was performed on first degree relatives of diabetes patients (n = 213). Weight, height, waist circumference (WC), hip circumference (HC), systolic blood pressure (SBP), diastolic blood pressure (DBP) and NC were measured. Laboratory data included oral glucose tolerance test (OGTT) results, high density lipoprotein (HDL), low density lipoprotein, triglyceride (TG) and total cholesterol. Results: There was no difference in NC among different results of OGTT in men or women. Factors including weight, body mass index (BMI), WC and HC were strongly associated with NC in both genders (r = 0.420-0.711). NC was weakly associated with SBP in women (r = 0.195) and moderately with DBP in men (r = 0.314). Regarding lipid profile, HDL and TG were associated with NC only in women (r = −0.268-0.325). Conclusions: NC has a significant correlation with gender and anthropometric variables, including BMI, weight and waist and HCs in both men and women, but it does not differ significantly in patients with different status in OGTT.

Keywords: body mass index, cardiovascular, diabetes, neck circumference, obesity

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Authors: Hafsa Tahir, Sanaullah Iqbal

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Glactooligosaccharide (GOS) is a type of prebiotic which is mainly found in human milk. GOS belongs to those bacteria which stimulates the growth of beneficial bacteria in human intestines. The aim of the present study was to develop a value-added product by producing prebiotic (GOS) in buttermilk through trans galactosylation. Buttermilk is considered as an industrial waste which is discarded after the production of butter and cream. It contains protein, minerals, vitamins and a smaller amount of fat. Raw milk was pasteurized at 100º C for butter production and then trans galactosylation process was induced in the butter milk thus obtained to produce prebiotic GOS. Results showed that the enzyme (which was obtained from bacterial strain of Esecrshia coli and has a gene of Lactobacillus reuteri L103) concentration between 400-600µl/5ml can produce GOS in 30 minutes. Chemical analysis and sensory evaluation of plain and GOS containing buttermilk showed no remarkable difference in their composition. Furthermore, the shelf-life study showed that there was non-significant (P>0.05) difference in glass and pouch packaging of buttermilk. Buttermilk in pouch packaging maintained its stability for 6 days without the addition of preservatives. Therefore it is recommended that GOS enriched buttermilk which is generally considered as a processing waste in dairy manufacturing can be turned into a cost-effective nutritional functional food product. This will not only enhance the production efficiency of butter processing but also will create a new market opportunity for dairy manufacturers all over the world.

Keywords: buttermilk, galactooligosaccharide, shelf Life, transgalactosylation

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Authors: Anil Kumar, Rajnish Kaur, Mateusz Czyzycki, Alessandro Migilori, Andreas Germanos Karydas, Sanjiv Puri

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The radiative decay of Li(i=1-3) sub-shell vacancies produced through photoionization results in production of the characteristic emission spectrum comprising several X-ray lines, whereas non-radiative vacancy decay results in Auger electron spectrum. Accurate reliable data on the Li(i=1-3) sub-shell X-ray production (XRP) cross sections is of considerable importance for investigation of atomic inner-shell ionization processes as well as for quantitative elemental analysis of different types of samples employing the energy dispersive X-ray fluorescence (EDXRF) analysis technique. At incident photon energies in vicinity of the absorption edge energies of an element, the many body effects including the electron correlation, core relaxation, inter-channel coupling and post-collision interactions become significant in the photoionization of atomic inner-shells. Further, in case of compounds, the characteristic emission spectrum of the specific element is expected to get influenced by the chemical environment (coordination number, oxidation state, nature of ligand/functional groups attached to central atom, etc.). These chemical effects on L X-ray fluorescence parameters have been investigated by performing the measurements at incident photon energies much higher than the Li(i=1-3) sub-shell absorption edge energies using EDXRF spectrometers. In the present work, the cross sections for production of the Lk(k= γ2,3, γ4) X-rays have been measured for some compounds of 66Dy, namely, Dy2O3, Dy2(CO3)3, Dy2(SO4)3.8H2O, DyI2 and Dy metal by tuning the incident photon energies few eV above the L1 absorption-edge energy in order to investigate the influence of chemical effects on these cross sections in presence of the many body effects which become significant at photon energies close to the absorption-edge energies. The present measurements have been performed under vacuum at the IAEA end-station of the X-ray fluorescence beam line (10.1L) of ELETTRA synchrotron radiation facility (Trieste, Italy) using self-supporting pressed pellet targets (1.3 cm diameter, nominal thicknesses ~ 176 mg/cm2) of 66Dy compounds (procured from Sigma Aldrich) and a metallic foil of 66Dy (nominal thickness ~ 3.9 mg/cm2, procured from Good Fellow, UK). The present measured cross sections have been compared with theoretical values calculated using the Dirac-Hartree-Slater(DHS) model based fluorescence and Coster-Kronig yields, Dirac-Fock(DF) model based X-ray emission rates and two sets of L1 sub-shell photoionization cross sections based on the non-relativistic Hartree-Fock-Slater(HFS) model and those deduced from the self-consistent Dirac-Hartree-Fock(DHF) model based total photoionization cross sections. The present measured XRP cross sections for 66Dy as well as for its compounds for the L2,3 and L4 X-rays, are found to be higher by ~14-36% than the two calculated set values. It is worth to be mentioned that L2,3 and L4 X-ray lines are originated by filling up of the L1 sub-shell vacancies by the outer sub-shell (N2,3 and O2,3) electrons which are much more sensitive to the chemical environment around the central atom. The present observed differences between measured and theoretical values are expected due to combined influence of the many-body effects and the chemical effects.

Keywords: chemical effects, L X-ray production cross sections, Many body effects, Synchrotron radiation

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Authors: Adhitya Mangala, Yobel

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Bittuang geothermal prospect area located at Tana Toraja district, South Sulawesi. The geothermal system of the area related to Karua Volcano eruption product. This area has surface manifestation such as fumarole, hot springs, sinter silica and mineral alteration. Those prove that there are hydrothermal activities in the subsurface. However, the project and development of the area have not implemented yet. One of the important elements in geothermal exploration is to determine upflow and outflow zone. This information very useful to identify the target for geothermal wells and development which it is a risky task. The methods used in this research were Mercury (Hg) anomalies in soil, soil and manifestation temperature distribution and fault fracture density from 93 km² research area. Hg anomalies performed to determine the distribution of hydrothermal alteration. Soil and manifestation temperature distribution were conducted to estimate heat distribution. Fault fracture density (FFD) useful to determine fracture intensity and trend from surface observation. Those deliver Hg anomaly map, soil and manifestation temperature map that combined overlayed to fault fracture density map and geological map. Then, the conceptual model made from north – south, and east – west cross section to delineate upflow and outflow zone in this area. The result shows that upflow zone located in northern – northeastern of the research area with the increase of elevation and decrease of Hg anomalies and soil temperature. The outflow zone located in southern - southeastern of the research area which characterized by chloride, chloride - bicarbonate geothermal fluid type, higher soil temperature, and Hg anomalies. The range of soil temperature distribution from 16 – 19 °C in upflow and 19 – 26.5 °C in the outflow. The range of Hg from 0 – 200 ppb in upflow and 200 – 520 ppb in the outflow. Structural control of the area show northwest – southeast trend. The boundary between upflow and outflow zone in 1550 – 1650 m elevation. This research delivers the conceptual model with innovative methods that useful to identify a target for geothermal wells, project, and development in Bittuang geothermal prospect area.

Keywords: Bittuang geothermal prospect area, Hg anomalies, soil temperature, upflow and outflow zone

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Authors: A. Khan, M. Hussain, S. Afgun

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In the present work, the effect of the surface integration on the piezoelectric properties of zinc oxide (ZnO) nanorods has been investigated. ZnO nanorods were grown by using aqueous chemical growth method on two samples of graphene coated pet plastic substrate. First substrate’s surface was integrated with ZnO nanoparticles while the other substrate was used without ZnO nanoparticles. Various important parameters were analyzed, the growth density and morphological analysis were taken into account through surface scanning electron microscopy; it was observed that the growth density of nanorods on the integrated surface was much higher than the nonintegrated substrate. The crystal quality of growth orientation was analyzed by X-ray diffraction technique. Mechanical stability of ZnO nanorods on an integrated substrate was more appropriate than the nonintegrated substrate. The generated amount of piezoelectric potential from the integrated substrate was two times higher than the nonintegrated substrate. This shows that the layer of nanoparticles plays a crucial role in the enhancement of piezoelectric potential. Besides this, it also improves the performance of fabricated devices like its mechanical stability and piezoelectric properties. Additionally, the obtained results were compared with the other two samples used for the growth of ZnO nanorods on silver coated glass substrates for similar measurement. The consistency of the results verified the importance of surface integration effect. This study will help us to fabricate improved performance devices by using surface integrated substrates.

Keywords: ZnO nanorods, surface integration, mechanical properties, harvesting piezoelectricity

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Authors: Ana Elisa Ribeiro Costa, Sónia Daniela Ferreira Miranda, João Pedro De Carvalho Pereira, João Carlos Simões Bernardo

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Elastomeric thermoplastics (TPEs) have been widely used in the footwear industry over the years. Recently this industry has been requesting materials that can combine lightweight and high abrasion resistance. Although there are blowing agents on the market to improve the lightweight, when these are incorporated into molten polymers during the extrusion or injection molding, it is necessary to have some specific processing conditions (e.g. effect of temperature and hydrodynamic stresses) to obtain good properties and acceptable surface appearance on the final products. Therefore, it is a great advantage for the compounder industry to acquire compounds that already include the blowing agents. In this way, they can be handled and processed under the same conditions as a conventional raw material. In this work, the expandable TPEs compounds, namely a TPU and a SEBS, with the incorporation of blowing agents, have been developed through a co-rotating modular twin-screw parallel extruder. Different blowing agents such as thermo-expandable microspheres and an azodicarbonamide were selected and different screw configurations and temperature profiles were evaluated since these parameters have a particular influence on the expansion inhibition of the blowing agents. Furthermore, percentages of incorporation were varied in order to investigate their influence on the final product properties. After the extrusion of these compounds, expansion was tested by the injection process. The mechanical and physical properties were characterized by different analytical methods like tensile, flexural and abrasive tests, determination of hardness and density measurement. Also, scanning electron microscopy (SEM) was performed. It was observed that it is possible to incorporate the blowing agents on the TPEs without their expansion on the extrusion process. Only with reprocessing (injection molding) did the expansion of the agents occur. These results are corroborated by SEM micrographs, which show a good distribution of blowing agents in the polymeric matrices. The other experimental results showed a good mechanical performance and its density decrease (30% for SEBS and 35% for TPU). This study suggested that it is possible to develop optimized compounds for footwear applications (e.g., sole shoes), which only will be able to expand during the injection process.

Keywords: blowing agents, expandable thermoplastic elastomeric compounds, low density, footwear applications

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Authors: Balazs Patczai, Katalin Gocze, Gabriella Kiss, Dorottya Szabo, Tibor Mintal

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Introduction: Running has become increasingly popular on a global scale in the past decades. Amateur athletes are taking their sport to a new level in an attempt to surpass their performance goals. The aim of our study was to assess the musculoskeletal condition of amateur runners and the prevalence of injuries with a special focus on stress fracture risk. Methods: The cross sectional analysis included ankle mobility, hamstring and lower back flexibility, the use of Renne’s test for iliotibial band syndrome, functional tests for trunk and rotary stability, and measurements of bone density. Data was collected at 2 major half-marathon events in Hungary. Results: Participants (n=134) mean age was 41.76±8.57 years (males: 40.67±8.83, females: 42.08±8.56). Measures of hamstring and lower back flexibility fell into the category of good for both genders (males: 7.13±6.83cm, females: 10.17±6.67cm). No side asymmetry nor gender differences were characteristic in the case of ankle mobility. Trunk stability was significantly better for males than in females (p=0.004). Markers of bone health were in the low normal range for females and were significantly better for males (T-score: p=0.003, T-ratio: p=0.014, Z-score: p=0.034, Z-ratio: p=0.011). 5.2% of females had a previous stress fracture and 24.1% experienced irregular menstrual cycles during the past year. As for the knowledge on the possible association of energy deficiency, menstrual disturbances and their effect on bone health, Only 8.6% of females have heard of the female athlete triad either during their studies or from a health professional. Discussion: The overall musculoskeletal state was satisfactory for both genders both physically and functionally. More attention and effort should be placed on primary and secondary prevention of amateur runners. Very few active women are well informed about the effects of low energy availability and menstrual dysfunction and the negative impact these have on bone health.

Keywords: bone health, flexibility, running, stress fracture

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Authors: Eva Tolmeijer, Emmanuelle Peters, Veena Kumari, Liam Mason

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Cognitive behavioral therapy for psychosis (CBTp) is effective in many but not all patients, making it important to better understand the factors that determine treatment outcomes. To date, no studies have examined whether neuroimaging can make clinically useful predictions about who will respond to CBTp. To this end, we used machine learning methods that make predictions about symptom improvement at the individual patient level. Prior to receiving CBTp, 22 patients with a diagnosis of schizophrenia completed a social-affective processing task during functional MRI. Multivariate pattern analysis assessed whether treatment response could be predicted by brain activation responses to facial affect that was either socially threatening or prosocial. The resulting models did significantly predict symptom improvement, with distinct multivariate signatures predicting psychotic (r=0.54, p=0.01) and affective (r=0.32, p=0.05) symptoms. Psychotic symptom improvement was accurately predicted from relatively focal threat-related activation across hippocampal, occipital, and temporal regions; affective symptom improvement was predicted by a more dispersed profile of responses to prosocial affect. These findings enrich our understanding of the neurobiological underpinning of treatment response. This study provides a foundation that will hopefully lead to greater precision and tailoring of the interventions offered to patients.

Keywords: cognitive behavioral therapy, machine learning, psychosis, schizophrenia

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Authors: Ananya Sharma

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International Relations is a discipline of paradoxes. The State is the dominant political institution, with mainstream analysis theorizing the State, but theory remains at best a reactionary monolith. Critical Theorists have been pushing the envelope and to that extent, there has been a clear shift in the dominant discourse away from State-centrism to individuals and group-level behaviour. This paradigm shift has been accompanied with more nuanced conceptualizations of other variables at play–power, security, and trust, to name a few. Yet, the ambit of “what is discussed” remains primarily embedded in realist conceptualizations. With this background in mind, this paper will attempt to understand, juxtapose and evaluate how “order” has been conceptualized in International Relations theory. This paper is a tentative attempt to present a “state of the art” and in the process, set the stage for a deeper study to draw attention to what the author feels is a gaping lacuna in IR theory. The paper looks at how different branches of international relations theory envisage world order and the silences embedded therein. Further, by locating order and disorder inhabiting the same reality along a continuum, alternative readings of world orders are drawn from the critical theoretical traditions, in which various articulations of justice impart the key normative pillar to the world order.

Keywords: global justice, international relations theory, legitimacy, world order

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Authors: Marta Maria Aguilar Carceles

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This theoretical study argues how terrorism is rising around the world and which are the factors and situations that contribute to this process. Linked to aspects of human development, minors are one of the most vulnerable collectives to be engaged for this purpose. Its special weakness and lower possibility of self-defense makes them more likely to become victims as a result of a brainwashing process. Terrorism is an illicit way to achieve political and social changes and new technologies and available resources make it easier to spread. In this sense, throughout a theoretical revision of different recent and scientific articles, it is evaluated which risk factors can provoke its affiliation and later develop of antisocial and illicit behavior. An example of this group of factors could be the inter-generational continuity between parents and their children, as well as the sociodemographic aspects joined to cultural experiences (i.e. sense of dishonor, frustration, etc.). The assess of this kind of variables must be accompanied by the evaluation of protective factors, because the reasons through one person decides to join to terrorism are inherently idiosyncratic and we can only install mechanisms of prevention knowing those personal characteristics. To sum, both aspects underline the relevance of the internalizing and externalizing personal factors, each of them in one specific direction: a) to increase the possibility of being recruited or follow this type of criminal group by himself, and b) to be able of avoiding the effects and consequences of terrorism thanks to personal and resilient characteristics (resilience).

Keywords: criminality, minors, recruitment, resilience, terrorism

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Authors: Pui I. Chao, Shanju Lin

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Purpose: Children with developmental language disorder (DLD) have persistent language difficulties and often face great challenges when demands are high. The aim of this study was to investigate whether verb frequency would trade-off with syntactic complexity when they talk. Method: Forty-five children with DLD, 45 chronological age matches with TD (AGE), and 45 MLU-matches with TD (MLU) who were Mandarin speakers were selected from the previous study. Language samples were collected under three contexts: conversation about children’s family and school, story retelling, and free play. MLU, verb density, utterance length difference, verb density difference, and average verb frequency were calculated and further analyzed by ANOVAs. Results: Children with DLD and their MLU matches produced shorter utterances and used fewer verbs in expressions than the AGE matches. Compared to their AGE matches, the DLD group used more verbs and verbs with lower frequency in shorter utterances but used fewer verbs and verbs with higher frequency in longer utterances. Conclusion: Mandarin-speaking children with DLD showed difficulties in verb usage and were more vulnerable to trade-offs than their age-matched peers in utterances with high demand. As a result, task demand should be taken into account as speech-language pathologists assess whether children with DLD have adequate abilities in verb usage.

Keywords: developmental language disorder, syntactic complexity, trade-offs, verb frequency

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Authors: Vandana Kumari

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One of the most ancient and detailed legal codes proclaimed the Babylonian King Hammurabi during his reign in the erstwhile Mesopotamian society, provides a fascinating account of the social and justice system of Babylon. The 282 laws intricately carved on eight feet black stone stela serve as an important source of contemporary commercial, family and criminals laws. This paper attempts an inquiry into the contemporary relevance of this legal code to our current legal system. An exhaustive study of one of ancient legal system based on a series of practical experiences rather than being founded on mere theoretical ideologies can be assumed pertinent to the promulgation of practically viable laws in our country. The first chapter of the paper focuses on law seven which established the rules of commerce and the role of government in overseeing justice and honesty regarding the law of property. The second chapter deals with the laws of family, marriages, divorce and adoption prevailing in the Babylonian era. The third chapter traces the earliest known history of criminal jurisprudence which impregnated the principle of an eye for an eye. The paper is not merely a theoretical account of the Mesopotamian way of living but a novice attempt to discover the roots of Indian laws in the ruins of the courtrooms of the Hammurabi Empire.

Keywords: Babylonian legal system, Contemporary relevance, criminal jurisprudence, Hammurabi Code

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Authors: Shemroy Roberts

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Despite minor theoretical contributions in slavery heritage tourism research that have commented on the demand-side perspective, visitor behavior and engagement with slavery heritage attractions remain unexplored. Thus, there is a need for empirical studies and theoretical knowledge to understand visitor engagement with slavery heritage attractions, particularly U.K. slavery heritage museums. The purpose of this paper is to critically evaluate the factors that influence visitor engagement with U.K. slavery heritage museums. This qualitative research utilizes a passive symbolic ethnographic methodology. Seven U.K. slavery heritage museums will be used to collect data through unobtrusive internet-mediated observations of TripAdvisor reviews and online semi-structured interviews with managers and curators. Preliminary findings indicate that social media, prior knowledge, multiple motivations, cultural capital, and the design and layout of exhibits influence visitor engagement with slavery heritage museums. This research contributes to an understanding of visitor engagement with U.K. slavery heritage museums. The findings of this paper will provide insights into the factors that influence visitor engagement with U.K. slavery heritage museums to managers, curators, and decision-makers responsible for designing and managing those attractions. Therefore, the results of this paper will enable museum professionals to better manage visitor engagement with slavery heritage museums.

Keywords: museums, netnography, slavery, visitor engagement

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