Search results for: functional mortality
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 4077

Search results for: functional mortality

3117 The Effect of Sea Buckthorn (Hippophae rhamnoides L.) Berries on Some Quality Characteristics of Cooked Pork Sausages

Authors: Anna M. Salejda, Urszula Tril, Grażyna Krasnowska

Abstract:

The aim of this study was to analyze selected quality characteristics of cooked pork sausages manufactured with the addition of Sea buckthorn (Hippophae rhamnoides L.) berries preparations. Stuffings of model sausages consisted of pork, backfat, water and additives such a curing salt and sodium isoascorbate. Functional additives used in production process were two preparations obtained from dried Sea buckthorn berries in form of powder and brew. Powder of dried berries was added in amount of 1 and 3 g, while water infusion as a replacement of 50 and 100% ice water included in meat products formula. Control samples were produced without functional additives. Experimental stuffings were heat treated in water bath and stored for 4 weeks under cooled conditions (4±1ºC). Physical parameters of colour, texture profile and technological parameters as acidity, weight losses and water activity were estimated. The effect of Sea buckthorn berries preparations on lipid oxidation during storage of final products was determine by TBARS method. Studies have shown that addition of Sea buckthorn preparations to meat-fatty batters significant (P≤0.05) reduced the pH values of sausages samples after thermal treatment. Moreover, the addition of berries powder caused significant differences (P ≤ 0.05) in weight losses after cooking process. Analysis of results of texture profile analysis indicated, that utilization of infusion prepared from Sea buckthorn dried berries caused increase of springiness, gumminess and chewiness of final meat products. At the same time, the highest amount of Sea buckthorn berries powder in recipe caused the decrease of all measured texture parameters. Utilization of experimental preparations significantly decreased (P≤0.05) lightness (L* parameter of color) of meat products. Simultaneously, introduction of 1 and 3 grams of Sea buckthorn berries powder to meat-fatty batter increased redness (a* parameter) of samples under investigation. Higher content of substances reacting with thiobarbituric acid was observed in meat products produced without functional additives. It was observed that powder of Sea buckthorn berries added to meat-fatty batters caused higher protection against lipid oxidation in cooked sausages.

Keywords: sea buckthorn, meat products, texture, color parameters, lipid oxidation

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3116 Production and Quality Assessment of Antioxidant-Rich Biscuit Produced from Pearl Millet and Orange Peel Flour Blends

Authors: Oloniyo Rebecca Olajumoke

Abstract:

The unstable free radicals molecules oxidize cells throughout the body to cause oxidative stress, which has been implicated in the pathogenesis of many chronic diseases. Thus, the consumption of antioxidant-rich snacks could help to reduce the production of these free radicals in the body. This study aimed at producing antioxidant–rich biscuits from an underutilized pearl millet and agricultural waste from orange peel flour (PMF and OPF, respectively) blends. Biscuits were produced from PMF, and OPF blends using various proportions (95:05; 90:10; 85:15; 80:20 with 100% PMF as control. The functional properties of the flours, as well as the antioxidant properties, physical evaluation, and consumer acceptability of the biscuits, were evaluated. The functional properties of the composite flour showed an increase in oil absorption capacity (7.73-8.80 g/ml), water absorption capacity (6.82-7.21 g/ml), foaming (3.91-5.88 g/ml), and emulsification (52.85-58.82 g/ml) properties. The increased addition of OPF significantly (p<0.05) increased the antioxidant properties of the biscuits produced from the composite flour. For instance, the ferric reducing properties (0.10-0.4 mgAAE/g), total flavonoid (1.20-8.12 mg QE/g), and ABTS radical scavenging (1.17-2.19 mmol/TEAC/g) of the composite flours were increasingly comparable to those of 100% PMF. The physical parameters of the biscuit were significantly different (p<0.05) from one another. The addition of OPF into PMF reduced the weight, diameter, and spread ratio of biscuits produced while contrarily increasing the height of the biscuit. The incorporation of OPF at 5% (95:05) substitution yielded a consumedly acceptable biscuit product. The significant increase in antioxidant properties with an increase in OPF during the production of biscuits would therefore increase the nutritional value and potential health benefits.

Keywords: orange peel, biscuit, antioxidant, pearl millet

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3115 Analysis of the Evolution of Techniques and Review in Cleft Surgery

Authors: Tomaz Oliveira, Rui Medeiros, André Lacerda

Abstract:

Introduction: Cleft lip and/or palate are the most frequent forms of congenital craniofacial anomalies, affecting mainly the middle third of the face and manifesting by functional and aesthetic changes. Bilateral cleft lip represents a reconstructive surgical challenge, not only for the labial component but also for the associated nasal deformation. Recently, the paradigm of the approach to this pathology has changed, placing the focus on muscle reconstruction and anatomical repositioning of the nasal cartilages in order to obtain the best aesthetic and functional results. The aim of this study is to carry out a systematic review of the surgical approach to bilateral cleft lip, retrospectively analyzing the case series of Plastic Surgery Service at Hospital Santa Maria (Lisbon, Portugal) regarding this pathology, the global assessment of the characteristics of the operated patients and the study of the different surgical approaches and their complications in the last 20 years. Methods: The present work demonstrates a retrospective and descriptive study of patients who underwent at least one reconstructive surgery for cleft lip and/or palate, in the CPRE service of the HSM, in the period between January 1 of 1997 and December 31 of 2017, in which the data relating to 361 individuals were analyzed who, after applying the exclusion criteria, constituted a sample of 212 participants. The variables analyzed were the year of the first surgery, gender, age, type of orofacial cleft, surgical approach, and its complications. Results: There was a higher overall prevalence in males, with cleft lip and cleft palate occurring in greater proportion in males, with the cleft palate being more common in females. The most frequently recorded malformation was cleft lip and palate, which is complete in most cases. Regarding laterality, alterations with a unilateral labial component were the most commonly observed, with the left lip being described as the most affected. It was found that the vast majority of patients underwent primary intervention up to 12 months of age. The surgical techniques used in the approach to this pathology showed an important chronological variation over the years. Discussion: Cleft lip and/or palate is a medical condition associated with high aesthetic and functional morbidity, which requires early treatment in order to optimize the long-term outcome. The existence of a nasolabial component and its respective surgical correction plays a central role in the treatment of this pathology. The high rates of post-surgical complications and unconvincing aesthetic results have motivated an evolution of the surgical technique, increasingly evident in recent years, allowing today to achieve satisfactory aesthetic results, even in bilateral cleft lip with high deformation complexity. The introduction of techniques that favor nasolabial reconstruction based on anatomical principles has been producing increasingly convincing results. The analyzed sample shows that most of the results obtained in this study are, in general, compatible with the results published in the literature. Conclusion: This work showed that the existence of small variations in the surgical technique can bring significant improvements in the functional and aesthetic results in the treatment of bilateral cleft lip.

Keywords: cleft lip, palate lip, congenital abnormalities, cranofacial malformations

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3114 Pale, Firm and Non-Exudative (PFN): An Emerging Major Broiler Breast Meat Group

Authors: Cintia Midori Kaminishikawahara, Fernanda Jéssica Mendonça, Moisés Grespan, Elza Iouko Ida, Massami Shimokomaki, Adriana Lourenço Soares

Abstract:

The quality of broiler breast meat is changing as a result of continuing emphasis on genetically bird’s selection for efficiently higher meat production. The consumer is experiencing a cooked product that is drier and less juicy when consumed. Breast meat has been classified as PSE (pale, soft, exudative), DFD (dark, firm, dry) and normal color meat. However, recently variations of this color have been observed and they are not in line with the specificity of the meat functional properties. Thus, the objective of this work was to report the finding of a new pale meat color group characterized as Pale, Firm and Non-exudative (PFN) based on its pH, color, meat functional properties and micro structural evaluation. Breast meat fillets samples (n=1045) from commercial line were classified into PSE (pH ≤5.8, L* ≥ 53.0), PFN (pH > 5.8 and L* ≥ 53.0) and Normal (pH >5.8 and L* < 53.0), based on pH and L* values. In sequence, a total of 30 samples of each group were analyzed for the water holding capacity (WHC) and shear force (SF). The incidence was 9.1% for PSE meat, 85.7% for PFN and 5.2% for Normal meat. The PSE meat presented lower values of WHC (P ≤ 0.05) followed in sequence by PFN and Normal samples and also the SF values of fresh PFN was higher than PSE meat (P ≤ 0.05) and similar to Normal samples. Under optical microscopy, the cell diameter was 10% higher for PFN in relation to PSE meat and similar to Normal meat. These preliminary results indicate an emerging group of breast meat and it should be considered that the Pale, Firm and Non-exudative should be considered as an ideal broiler breast meat quality.

Keywords: broiler PSE meat, light microscopy, texture, water holding capacity

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3113 Ameliorative Effect of Curcuma Longa against Arsenic Induced Reproductive Toxicity in Charles Foster Rats

Authors: Shazia Naheed Akhter, Rekha Kumari

Abstract:

An estimated 70 million population are exposed to arsenic poisoning in India in recent times. Arsenic contamination in the groundwater has caused serious health hazards among the exposed population. In Bihar, the first district was Bhojpur, where arsenic causing health issues were reported in 2002. Presently, there are 18 districts that are reported arsenic poisoning in the groundwater. The exposed population is firstly diseased with various symptoms such as skin manifestations, loss of appetite, constipation, hormonal disorders, etc. The long duration exposure has led to cause infertility in the male subjects. The present study thus aims to develop the antidote against arsenic-induced male reproductive toxicity in animal models. The study was carried out on Charles Foster Rats after the approval from Institutional Animal Ethics Committee. A total of n=18 rats (12 weeks old) of an average weight of 160 ± 20 g were used for the study. The study group included n=6 control and n= 12 treated with sodium arsenite orally at the dose of 8mg/Kg b.w daily for 40 days. The n= 6 animals were dissected and the rest n=6 was administered orally with Curcuma longa rhizome ethanolic extract at the dose of 600mg/Kg b.w per day for 40 days. At the end of the entire experiment, all the animals were dissected out and their reproductive organs were taken out, especially epididymis for sperm counts, sperm motility, sperm mortality, sperm morphology. The blood samples were collected for the hormonal assay (testosterone and luteinizing hormone), as well as for hematological and biochemical analysis. The study showed a high magnitude of degeneration in the reproductive organs of the rats in the arsenic-treated group. There were degenerative fluctuations in the sperm counts, sperm motility, sperm mortality, sperm morphology and in the hormonal parameters, as well as in the hematological and biochemical parameters in the arsenic-treated rats. But, after the administration of Curcuma longa, there was significant amelioration in all these parameters. Therefore, the present study shows that Curcuma longa plays a vital role to combat arsenic-induced male reproductive toxicity.

Keywords: sodium arsenite, Charles foster rats, ethanolic rhizome extract of curcuma longa, male reproductive toxicity, amelioration

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3112 Prototype Development of Knitted Buoyant Swimming Vest for Children

Authors: Nga-Wun Li, Chu-Po Ho, Kit-Lun Yick, Jin-Yun Zhou

Abstract:

The use of buoyant vests incorporated with swimsuits can develop children’s confidence in the water, particularly for novice swimmers. Consequently, parents intend to purchase buoyant swimming vests for the children to reduce their anxiety to water. Although the conventional buoyant swimming vests can provide the buoyant function to the wearer, their bulkiness and hardness make children feel uncomfortable and not willing to wear. This study aimed to apply inlay knitting technology to design new functional buoyant swimming vests for children. This prototype involved a shell and a buoyant knitted layer, which is the main media to provide buoyancy. Polypropylene yarn and 6.4 mm of Expandable Polyethylene (EPE) foam were fabricated in Full needle stitch with inlay knitting technology and were then linked by sewing to form the buoyant layer. The shell of the knitted buoyant vest was made of Polypropylene circular knitted fabric. The structure of knitted fabrics of the buoyant swimsuit makes them inherently stretchable, and the arrangement of the inlaid material was designed based on the body movement that can improve the ease with which the swimmer moves. Further, the shoulder seam is designed at the back to minimize the irritation of the wearer. Apart from maintaining the buoyant function to them, this prototype shows its contribution in reducing bulkiness and improving softness to the conventional buoyant swimming vest by taking the advantages of a knitted garment. The results in this study are significant to the development of the buoyant swimming vest for both the textile and the fast-growing sportswear industry.

Keywords: knitting technology, buoyancy, inlay, swimming vest, functional garment

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3111 A Network of Nouns and Their Features :A Neurocomputational Study

Authors: Skiker Kaoutar, Mounir Maouene

Abstract:

Neuroimaging studies indicate that a large fronto-parieto-temporal network support nouns and their features, with some areas store semantic knowledge (visual, auditory, olfactory, gustatory,…), other areas store lexical representation and other areas are implicated in general semantic processing. However, it is not well understood how this fronto-parieto-temporal network can be modulated by different semantic tasks and different semantic relations between nouns. In this study, we combine a behavioral semantic network, functional MRI studies involving object’s related nouns and brain network studies to explain how different semantic tasks and different semantic relations between nouns can modulate the activity within the brain network of nouns and their features. We first describe how nouns and their features form a large scale brain network. For this end, we examine the connectivities between areas recruited during the processing of nouns to know which configurations of interaction areas are possible. We can thus identify if, for example, brain areas that store semantic knowledge communicate via functional/structural links with areas that store lexical representations. Second, we examine how this network is modulated by different semantic tasks involving nouns and finally, we examine how category specific activation may result from the semantic relations among nouns. The results indicate that brain network of nouns and their features is highly modulated and flexible by different semantic tasks and semantic relations. At the end, this study can be used as a guide to help neurosientifics to interpret the pattern of fMRI activations detected in the semantic processing of nouns. Specifically; this study can help to interpret the category specific activations observed extensively in a large number of neuroimaging studies and clinical studies.

Keywords: nouns, features, network, category specificity

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3110 Interaction Evaluation of Silver Ion and Silver Nanoparticles with Dithizone Complexes Using DFT Calculations and NMR Analysis

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

Abstract:

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

Keywords: silver nanoparticles, dithizone, DFT, NMR

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3109 Short-Range and Long-Range Ferrimagnetic Order in Fe(Te₁.₅Se₀.₅)O₅Cl

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

Abstract:

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

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

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3108 Performance Evaluation of a Small Microturbine Cogeneration Functional Model

Authors: Jeni A. Popescu, Sorin G. Tomescu, Valeriu A. Vilag

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The paper focuses on the potential methods of increasing the performance of a microturbine by combining additional elements available for utilization in a cogeneration plant. The activity is carried out within the framework of a project aiming to develop, manufacture and test a microturbine functional model with high potential in energetic industry utilization. The main goal of the analysis is to determine the parameters of the fluid flow passing through each section of the turbine, based on limited data available in literature for the focus output power range or provided by experimental studies, starting from a reference cycle, and considering different cycle options, including simple, intercooled and recuperated options, in order to optimize a small cogeneration plant operation. The studied configurations operate under the same initial thermodynamic conditions and are based on a series of assumptions, in terms of individual performance of the components, pressure/velocity losses, compression ratios, and efficiencies. The thermodynamic analysis evaluates the expected performance of the microturbine cycle, while providing a series of input data and limitations to be included in the development of the experimental plan. To simplify the calculations and to allow a clear estimation of the effect of heat transfer between fluids, the working fluid for all the thermodynamic evolutions is, initially, air, the combustion being modelled by simple heat addition to the system. The theoretical results, along with preliminary experimental results are presented, aiming for a correlation in terms of microturbine performance.

Keywords: cogeneration, microturbine, performance, thermodynamic analysis

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3107 Towards a Doughnut Economy: The Role of Institutional Failure

Authors: Ghada El-Husseiny, Dina Yousri, Christian Richter

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Social services are often characterized by market failures, which justifies government intervention in the provision of these services. It is widely acknowledged that government intervention breeds corruption since resources are being transferred from one party to another. However, what is still being extensively studied is the magnitude of the negative impact of corruption on publicly provided services and development outcomes. Corruption has the power to hinder development and cripple our march towards the Sustainable Development Goals. Corruption diminishes the efficiency and effectiveness of public health and education spending and directly impacts the outcomes of these sectors. This paper empirically examines the impact of Institutional Failure on public sector services provision, with the sole purpose of studying the impact of corruption on SDG3 and 4; Good health and wellbeing and Quality education, respectively. The paper explores the effect of corruption on these goals from various perspectives and extends the analysis by examining if the impact of corruption on these goals differed when it accounted for the current corruption state. Using Pooled OLS(Ordinary Least Square) and Fixed effects panel estimation on 22 corrupt and 22 clean countries between 2000 and 2017. Results show that corruption in both corrupt and clean countries has a more severe impact on Health than the Education sector. In almost all specifications, corruption has an insignificant effect on School Enrollment rates but a significant effect on Infant Mortality rates. Results further indicate that, on average, a 1 point increase in the CPI(Consumer Price Index) can increase health expenditures by 0.116% in corrupt and clean countries. However, the fixed effects model indicates that the way Health and Education expenditures are determined in clean and corrupt countries are completely country-specific, in which corruption plays a minimal role. Moreover, the findings show that School Enrollment rates and Infant Mortality rates depend, to a large extent, on public spending. The most astounding results-driven is that corrupt countries, on average, have more effective and efficient healthcare expenditures. While some insights are provided as to why these results prevail, they should be further researched. All in all, corruption impedes development outcomes, and any Anti-corrupt policies taken will bring forth immense improvements and speed up the march towards sustainability.

Keywords: corruption, education, health, public spending, sustainable development

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3106 Chemical Composition, in vitro Antioxidant Activity and Gas Chromatography–Mass Spectrometry Analysis of Essential Oil and Extracts of Ruta chalpensis aerial Parts Growing in Tunisian Sahara

Authors: Samir Falhi, Neji Gharsallah, Adel Kadri

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Ruta chalpensis L. is a medicinal plant in the family of Rutaceae, has been used as an important traditional in the Mediterranean basin in the treatment of many diseases. The current study was devoted to investigate and evaluate the chemical composition, total phenolic, flavonoid and tannin contents, and in vitro antioxidant activities of ethyl acetate, ethanol and hydroalcoholic extracts and essential oil from the aerial parts of Ruta chalpensis from Tunisian Sahara. Total phenolic, flavonoid and tannin contents of extracts ranged from 40.39 ± 1.87 to 75.13 ± 1.22 mg of GAE/g, from 22.62 ± 1.55 to 27.51 ± 1.04 mg of QE/g, and from 5.56 ± 1.32 to 10.89 ± 1.10 mg of CE/g respectively. Results showed that the highest antioxidant activities was determined for ethanol extract with IC50 value of 26.23 ± 0.91 µg/mL for 2,2-diphenyl-1-picrylhydrazyl assay, and for hydroalcoholic extract with EC50 value of 412.95±6.57 µg/mL and 105.52±2.45 mg of α-tocopherol/g for ferric reducing antioxidant power and total antioxidant capacity assays, respectively. Furthermore, Gas Chromatography–Mass Spectrometry (GC-MS) analysis of essential oil led to identification of 20 compounds representing 98.96 % of the total composition. The major components of essential oil were 2-undecanone (39.13%), 2-nonanone (25.04), 1-nonene (13.81), and α-limonene (7.72). Spectral data of Fourier-transform infrared spectroscopy analysis (FT-IR) of extracts revealed the presence of functional groups such as C= O, C─O, ─OH, and C─H, which confirmed its richness on polyphenols and biological active functional groups. These results showed that Ruta chalpensis could be a potential natural source of antioxidants that can be used in food and nutraceutical applications.

Keywords: antioxidant, FT-IR analysis, GC-MS analysis, phytochemicals contents, Ruta chalpensis

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3105 A Linear Regression Model for Estimating Anxiety Index Using Wide Area Frontal Lobe Brain Blood Volume

Authors: Takashi Kaburagi, Masashi Takenaka, Yosuke Kurihara, Takashi Matsumoto

Abstract:

Major depressive disorder (MDD) is one of the most common mental illnesses today. It is believed to be caused by a combination of several factors, including stress. Stress can be quantitatively evaluated using the State-Trait Anxiety Inventory (STAI), one of the best indices to evaluate anxiety. Although STAI scores are widely used in applications ranging from clinical diagnosis to basic research, the scores are calculated based on a self-reported questionnaire. An objective evaluation is required because the subject may intentionally change his/her answers if multiple tests are carried out. In this article, we present a modified index called the “multi-channel Laterality Index at Rest (mc-LIR)” by recording the brain activity from a wider area of the frontal lobe using multi-channel functional near-infrared spectroscopy (fNIRS). The presented index aims to measure multiple positions near the Fpz defined by the international 10-20 system positioning. Using 24 subjects, the dependencies on the number of measuring points used to calculate the mc-LIR and its correlation coefficients with the STAI scores are reported. Furthermore, a simple linear regression was performed to estimate the STAI scores from mc-LIR. The cross-validation error is also reported. The experimental results show that using multiple positions near the Fpz will improve the correlation coefficients and estimation than those using only two positions.

Keywords: frontal lobe, functional near-infrared spectroscopy, state-trait anxiety inventory score, stress

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3104 O-Functionalized CNT Mediated CO Hydro-Deoxygenation and Chain Growth

Authors: K. Mondal, S. Talapatra, M. Terrones, S. Pokhrel, C. Frizzel, B. Sumpter, V. Meunier, A. L. Elias

Abstract:

Worldwide energy independence is reliant on the ability to leverage locally available resources for fuel production. Recently, syngas produced through gasification of carbonaceous materials provided a gateway to a host of processes for the production of various chemicals including transportation fuels. The basis of the production of gasoline and diesel-like fuels is the Fischer Tropsch Synthesis (FTS) process: A catalyzed chemical reaction that converts a mixture of carbon monoxide (CO) and hydrogen (H2) into long chain hydrocarbons. Until now, it has been argued that only transition metal catalysts (usually Co or Fe) are active toward the CO hydrogenation and subsequent chain growth in the presence of hydrogen. In this paper, we demonstrate that carbon nanotube (CNT) surfaces are also capable of hydro-deoxygenating CO and producing long chain hydrocarbons similar to that obtained through the FTS but with orders of magnitude higher conversion efficiencies than the present state-of-the-art FTS catalysts. We have used advanced experimental tools such as XPS and microscopy techniques to characterize CNTs and identify C-O functional groups as the active sites for the enhanced catalytic activity. Furthermore, we have conducted quantum Density Functional Theory (DFT) calculations to confirm that C-O groups (inherent on CNT surfaces) could indeed be catalytically active towards reduction of CO with H2, and capable of sustaining chain growth. The DFT calculations have shown that the kinetically and thermodynamically feasible route for CO insertion and hydro-deoxygenation are different from that on transition metal catalysts. Experiments on a continuous flow tubular reactor with various nearly metal-free CNTs have been carried out and the products have been analyzed. CNTs functionalized by various methods were evaluated under different conditions. Reactor tests revealed that the hydrogen pre-treatment reduced the activity of the catalysts to negligible levels. Without the pretreatment, the activity for CO conversion as found to be 7 µmol CO/g CNT/s. The O-functionalized samples showed very activities greater than 85 µmol CO/g CNT/s with nearly 100% conversion. Analyses show that CO hydro-deoxygenation occurred at the C-O/O-H functional groups. It was found that while the products were similar to FT products, differences in selectivities were observed which, in turn, was a result of a different catalytic mechanism. These findings now open a new paradigm for CNT-based hydrogenation catalysts and constitute a defining point for obtaining clean, earth abundant, alternative fuels through the use of efficient and renewable catalyst.

Keywords: CNT, CO Hydrodeoxygenation, DFT, liquid fuels, XPS, XTL

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3103 Strength Parameters and the Rate Process Theory Applied to Compacted Fadama Soils

Authors: Samuel Akinlabi Ola, Emeka Segun Nnochiri, Stephen Kayode Aderomose, Paul Ayesemhe Edoh

Abstract:

Fadama soils of Northern Nigeria are generally a problem soil for highway and geotechnical engineers. There has been no consistent conclusion on the effect of the strain rate on the shear strength of soils, thus necessitating the need to clarify this issue with various types of soil. Consolidated undrained tests with pore pressure measurements were conducted at optimum moisture content and maximum dry density using standard proctor compaction. Back pressures were applied to saturate the soil. The shear strength parameters were determined. Analyzing the results and model studies using the Rate Process Theory, functional relationships between the deviator stress and strain rate were determined and expressed mathematically as deviator stress = β0+ β1 log(strain rate) at each cell pressure where β0 and β1 are constants. Also, functional relationships between the pore pressure coefficient Āf and the time to failure were determined and expressed mathematically as pore pressure coefficient, Āf = ψ0+ѱ1log (time to failure) where ψ0 and ѱ1 are constants. For cell pressure between 69 – 310 kN/m2 (10 - 45psi) the constants found for Fadama soil in this study are ψ0=0.17 and ѱ1=0.18. The study also shows the dependence of the angle of friction (ø’) on the rate of strain as it increases from 22o to 25o for an increase in the rate of strain from 0.08%/min to 1.0%/min. Conclusively, the study also shows that within the strain rate utilized in the research, the deviator strength increased with the strain rate while the excess pore water pressure decreased with an increase in the rate of strain.

Keywords: deviator stress, Fadama soils, pore pressure coefficient, rate process

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3102 Locus of Control and Self-Esteem as Predictors of Maternal and Child Healthcare Services Utilization in Nigeria

Authors: Josephine Aikpitanyi, Friday Okonofua, Lorrettantoimo, Sandy Tubeuf

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Every day, 800 women die from conditions related to pregnancy and childbirth, resulting in an estimated 300,000 maternal deaths worldwide per year. Over 99 percent of all maternal deaths occur in developing countries, with more than half of them occurring in sub-Saharan Africa. Nigeria being the most populous nation in sub-Saharan Africa bears a significant burden of worsening maternal and child health outcomes with a maternal mortality rate of 917 per 100,000 live births and child mortality rate of 117 per 1,000 live births. While several studies have documented that financial barriers disproportionately discourage poor women from seeking needed maternal and child healthcare, other studies have indicated otherwise. Evidence shows that there are instances where health facilities with skilled healthcare providers exist, and yet maternal, and child health outcomes remain abysmally low, indicating the presence of non-cognitive and behavioural factors that may affect the utilization of healthcare services. This study investigated the influence of locus of control and self-esteem on utilization of maternal and child healthcare services in Nigeria. Specifically, it explored the differences in utilization of antenatal care, skilled birth care, postnatal care, and child vaccination by women having an internal and external locus of control and women having high and low self-esteem. We collected information on non-cognitive traits of 1411 randomly selected women, along with information on utilization of the various indicators of maternal and child healthcare. Estimating logistic regression models for various components of healthcare services utilization, we found that women’s internal locus of control was a significant predictor of utilization of antenatal care, skilled birth care, and completion of child vaccination. We also found that having high self-esteem was a significant predictor of utilization of antenatal care, postnatal care, and completion of child vaccination after adjusting for other control variables. By improving our understanding of non-cognitive traits as possible barriers to maternal and child healthcare utilization, our findings offer important insights for enhancing participant engagement in intervention programs that are initiated to improve maternal and child health outcomes in low-and-middle-income countries.

Keywords: behavioural economics, health-seeking behaviour, locus of control and self-esteem, maternal and child healthcare, non-cognitive traits, and healthcare utilization

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3101 Development of Methods for Plastic Injection Mold Weight Reduction

Authors: Bita Mohajernia, R. J. Urbanic

Abstract:

Mold making techniques have focused on meeting the customers’ functional and process requirements; however, today, molds are increasing in size and sophistication, and are difficult to manufacture, transport, and set up due to their size and mass. Presently, mold weight saving techniques focus on pockets to reduce the mass of the mold, but the overall size is still large, which introduces costs related to the stock material purchase, processing time for process planning, machining and validation, and excess waste materials. Reducing the overall size of the mold is desirable for many reasons, but the functional requirements, tool life, and durability cannot be compromised in the process. It is proposed to use Finite Element Analysis simulation tools to model the forces, and pressures to determine where the material can be removed. The potential results of this project will reduce manufacturing costs. In this study, a light weight structure is defined by an optimal distribution of material to carry external loads. The optimization objective of this research is to determine methods to provide the optimum layout for the mold structure. The topology optimization method is utilized to improve structural stiffness while decreasing the weight using the OptiStruct software. The optimized CAD model is compared with the primary geometry of the mold from the NX software. Results of optimization show an 8% weight reduction while the actual performance of the optimized structure, validated by physical testing, is similar to the original structure.

Keywords: finite element analysis, plastic injection molding, topology optimization, weight reduction

Procedia PDF Downloads 277
3100 Computational Simulations and Assessment of the Application of Non-Circular TAVI Devices

Authors: Jonathon Bailey, Neil Bressloff, Nick Curzen

Abstract:

Transcatheter Aortic Valve Implantation (TAVI) devices are stent-like frames with prosthetic leaflets on the inside, which are percutaneously implanted. The device in a crimped state is fed through the arteries to the aortic root, where the device frame is opened through either self-expansion or balloon expansion, which reveals the prosthetic valve within. The frequency at which TAVI is being used to treat aortic stenosis is rapidly increasing. In time, TAVI is likely to become the favoured treatment over Surgical Valve Replacement (SVR). Mortality after TAVI has been associated with severe Paravalvular Aortic Regurgitation (PAR). PAR occurs when the frame of the TAVI device does not make an effective seal against the internal surface of the aortic root, allowing blood to flow backwards about the valve. PAR is common in patients and has been reported to some degree in as much as 76% of cases. Severe PAR (grade 3 or 4) has been reported in approximately 17% of TAVI patients resulting in post-procedural mortality increases from 6.7% to 16.5%. TAVI devices, like SVR devices, are circular in cross-section as the aortic root is often considered to be approximately circular in shape. In reality, however, the aortic root is often non-circular. The ascending aorta, aortic sino tubular junction, aortic annulus and left ventricular outflow tract have an average ellipticity ratio of 1.07, 1.09, 1.29, and 1.49 respectively. An elliptical aortic root does not severely affect SVR, as the leaflets are completely removed during the surgical procedure. However, an elliptical aortic root can inhibit the ability of the circular Balloon-Expandable (BE) TAVI devices to conform to the interior of the aortic root wall, which increases the risk of PAR. Self-Expanding (SE) TAVI devices are considered better at conforming to elliptical aortic roots, however the valve leaflets were not designed for elliptical function, furthermore the incidence of PAR is greater in SE devices than BE devices (19.8% vs. 12.2% respectively). If a patient’s aortic root is too severely elliptical, they will not be suitable for TAVI, narrowing the treatment options to SVR. It therefore follows that in order to increase the population who can undergo TAVI, and reduce the risk associated with TAVI, non-circular devices should be developed. Computational simulations were employed to further advance our understanding of non-circular TAVI devices. Radial stiffness of the TAVI devices in multiple directions, frame bending stiffness and resistance to balloon induced expansion are all computationally simulated. Finally, a simulation has been developed that demonstrates the expansion of TAVI devices into a non-circular patient specific aortic root model in order to assess the alterations in deployment dynamics, PAR and the stresses induced in the aortic root.

Keywords: tavi, tavr, fea, par, fem

Procedia PDF Downloads 428
3099 Comparison of Two Strategies in Thoracoscopic Ablation of Atrial Fibrillation

Authors: Alexander Zotov, Ilkin Osmanov, Emil Sakharov, Oleg Shelest, Aleksander Troitskiy, Robert Khabazov

Abstract:

Objective: Thoracoscopic surgical ablation of atrial fibrillation (AF) includes two technologies in performing of operation. 1st strategy used is the AtriCure device (bipolar, nonirrigated, non clamping), 2nd strategy is- the Medtronic device (bipolar, irrigated, clamping). The study presents a comparative analysis of clinical outcomes of two strategies in thoracoscopic ablation of AF using AtriCure vs. Medtronic devices. Methods: In 2 center study, 123 patients underwent thoracoscopic ablation of AF for the period from 2016 to 2020. Patients were divided into two groups. The first group is represented by patients who applied the AtriCure device (N=63), and the second group is - the Medtronic device (N=60), respectively. Patients were comparable in age, gender, and initial severity of the condition. Among the patients, in group 1 were 65% males with a median age of 57 years, while in group 2 – 75% and 60 years, respectively. Group 1 included patients with paroxysmal form -14,3%, persistent form - 68,3%, long-standing persistent form – 17,5%, group 2 – 13,3%, 13,3% and 73,3% respectively. Median ejection fraction and indexed left atrial volume amounted in group 1 – 63% and 40,6 ml/m2, in group 2 - 56% and 40,5 ml/m2. In addition, group 1 consisted of 39,7% patients with chronic heart failure (NYHA Class II) and 4,8% with chronic heart failure (NYHA Class III), when in group 2 – 45% and 6,7%, respectively. Follow-up consisted of laboratory tests, chest Х-ray, ECG, 24-hour Holter monitor, and cardiopulmonary exercise test. Duration of freedom from AF, distant mortality rate, and prevalence of cerebrovascular events were compared between the two groups. Results: Exit block was achieved in all patients. According to the Clavien-Dindo classification of surgical complications fraction of adverse events was 14,3% and 16,7% (1st group and 2nd group, respectively). Mean follow-up period in the 1st group was 50,4 (31,8; 64,8) months, in 2nd group - 30,5 (14,1; 37,5) months (P=0,0001). In group 1 - total freedom of AF was in 73,3% of patients, among which 25% had additional antiarrhythmic drugs (AADs) therapy or catheter ablation (CA), in group 2 – 90% and 18,3%, respectively (for total freedom of AF P<0,02). At follow-up, the distant mortality rate in the 1st group was – 4,8%, and in the 2nd – no fatal events. Prevalence of cerebrovascular events was higher in the 1st group than in the 2nd (6,7% vs. 1,7% respectively). Conclusions: Despite the relatively shorter follow-up of the 2nd group in the study, applying the strategy using the Medtronic device showed quite encouraging results. Further research is needed to evaluate the effectiveness of this strategy in the long-term period.

Keywords: atrial fibrillation, clamping, ablation, thoracoscopic surgery

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3098 Understanding the Challenges of Lawbook Translation via the Framework of Functional Theory of Language

Authors: Tengku Sepora Tengku Mahadi

Abstract:

Where the speed of book writing lags behind the high need for such material for tertiary studies, translation offers a way to enhance the equilibrium in this demand-supply equation. Nevertheless, translation is confronted by obstacles that threaten its effectiveness. The primary challenge to the production of efficient translations may well be related to the text-type and in terms of its complexity. A text that is intricately written with unique rhetorical devices, subject-matter foundation and cultural references will undoubtedly challenge the translator. Longer time and greater effort would be the consequence. To understand these text-related challenges, the present paper set out to analyze a lawbook entitled Learning the Law by David Melinkoff. The book is chosen because it has often been used as a textbook or for reference in many law courses in the United Kingdom and has seen over thirteen editions; therefore, it can be said to be a worthy book for studies in law. Another reason is the existence of a ready translation in Malay. Reference to this translation enables confirmation to some extent of the potential problems that might occur in its translation. Understanding the organization and the language of the book will help translators to prepare themselves better for the task. They can anticipate the research and time that may be needed to produce an effective translation. Another premise here is that this text-type implies certain ways of writing and organization. Accordingly, it seems practicable to adopt the functional theory of language as suggested by Michael Halliday as its theoretical framework. Concepts of the context of culture, the context of situation and measures of the field, tenor and mode form the instruments for analysis. Additional examples from similar materials can also be used to validate the findings. Some interesting findings include the presence of several other text-types or sub-text-types in the book and the dependence on literary discourse and devices to capture the meanings better or add color to the dry field of law. In addition, many elements of culture can be seen, for example, the use of familiar alternatives, allusions, and even terminology and references that date back to various periods of time and languages. Also found are parts which discuss origins of words and terms that may be relevant to readers within the United Kingdom but make little sense to readers of the book in other languages. In conclusion, the textual analysis in terms of its functions and the linguistic and textual devices used to achieve them can then be applied as a guide to determine the effectiveness of the translation that is produced.

Keywords: functional theory of language, lawbook text-type, rhetorical devices, culture

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3097 Recurrent Fevers with Weight Gain - Possible Rapid onset Obesity with Hypoventilation, Hypothalamic Dysfunction and Autonomic Dysregulation Syndrome

Authors: Lee Rui, Rajeev Ramachandran

Abstract:

The approach to recurrent fevers in the paediatric or adolescent age group is not a straightforward one. Causes range from infectious diseases to rheumatological conditions to endocrinopathies, and are usually accompanied by weight loss rather than weight gain. We present an interesting case of a 16-year-old girl brought by her mother to the General Pediatrics Clinic for concerns of recurrent fever paired with significant weight gain over 1.5 years, with no identifiable cause found despite extensive work-up by specialists ranging from Rheumatologists to Oncologists. This case provides a learning opportunity on the approach to weight gain paired with persistent fevers in a paediatric population, one which is not commonly encountered and prompts further evaluation and consideration of less common diagnoses. In a span of 2 years, the girl’s weight had increased from 55 kg at 13 years old (75th centile) to 73.9 kg at 16 years old (>97th centile). About 1 year into her rapid weight gain, she started developing recurrent fevers of documented temperatures > 37.5 – 38.6 every 2-3 days, resulting in school absenteeism when she was sent home after temperature-taking in school found her to be febrile. The rapid onset of weight gain paired with unexplained fevers prompted the treating physician to consider the diagnosis of ROHHAD syndrome. Rapid onset obesity with hypoventilation, hypothalamic dysfunction and autonomic dysregulation (ROHHAD) syndrome is a rare disorder first described in 2007. It is characterized by dysfunction of the autonomic and endocrine system, characterized by hyperphagia and rapid-onset weight gain. This rapid weight gain is classically followed by hypothalamic manifestations with neuroendocrine deficiencies, hypo-ventilatory breathing abnormalities, and autonomic dysregulation. ROHHAD is challenging to diagnose with and diagnosis is made based mostly on clinical judgement. However if truly diagnosed, the condition is characterized by high morbidity and mortality rates. Early recognition of sleep disorders breathing and targeted therapeutic interventions helps limit morbidity and mortality associated with ROHHAD syndrome. This case poses an interesting diagnostic challenge and a diagnosis of ROHHAD has to be considered, given the serious complications that can come with disease progression while conditions such as Munchausen’s or drug fever remain as diagnoses of exclusion until we have exhausted all other possible conditions.

Keywords: pediatrics, endocrine, weight gain, recurrent fever, adolescent

Procedia PDF Downloads 84
3096 Advanced Magnetic Resonance Imaging in Differentiation of Neurocysticercosis and Tuberculoma

Authors: Rajendra N. Ghosh, Paramjeet Singh, Niranjan Khandelwal, Sameer Vyas, Pratibha Singhi, Naveen Sankhyan

Abstract:

Background: Tuberculoma and neurocysticercosis (NCC) are two most common intracranial infections in developing country. They often simulate on neuroimaging and in absence of typical imaging features cause significant diagnostic dilemmas. Differentiation is extremely important to avoid empirical exposure to antitubercular medications or nonspecific treatment causing disease progression. Purpose: Better characterization and differentiation of CNS tuberculoma and NCC by using morphological and multiple advanced functional MRI. Material and Methods: Total fifty untreated patients (20 tuberculoma and 30 NCC) were evaluated by using conventional and advanced sequences like CISS, SWI, DWI, DTI, Magnetization transfer (MT), T2Relaxometry (T2R), Perfusion and Spectroscopy. rCBV,ADC,FA,T2R,MTR values and metabolite ratios were calculated from lesion and normal parenchyma. Diagnosis was confirmed by typical biochemical, histopathological and imaging features. Results: CISS was most useful sequence for scolex detection (90% on CISS vs 73% on routine sequences). SWI showed higher scolex detection ability. Mean values of ADC, FA,T2R from core and rCBV from wall of lesion were significantly different in tuberculoma and NCC (P < 0.05). Mean values of rCBV, ADC, T2R and FA for tuberculoma and NCC were (3.36 vs1.3), (1.09x10⁻³vs 1.4x10⁻³), (0.13 x10⁻³ vs 0.09 x10⁻³) and (88.65 ms vs 272.3 ms) respectively. Tuberculomas showed high lipid peak, more choline and lower creatinine with Ch/Cr ratio > 1. T2R value was most significant parameter for differentiation. Cut off values for each significant parameters have proposed. Conclusion: Quantitative MRI in combination with conventional sequences can better characterize and differentiate similar appearing tuberculoma and NCC and may be incorporated in routine protocol which may avoid brain biopsy and empirical therapy.

Keywords: advanced functional MRI, differentiation, neurcysticercosis, tuberculoma

Procedia PDF Downloads 545
3095 Anthropometric Indices of Obesity and Coronary Artery Atherosclerosis: An Autopsy Study in South Indian population

Authors: Francis Nanda Prakash Monteiro, Shyna Quadras, Tanush Shetty

Abstract:

The association between human physique and morbidity and mortality resulting from coronary artery disease has been studied extensively over several decades. Multiple studies have also been done on the correlation between grade of atherosclerosis, coronary artery diseases and anthropometrical measurements. However, the number of autopsy-based studies drastically reduces this number. It has been suggested that while in living subjects, it would be expensive, difficult, and even harmful to subject them to imaging modalities like CT scans and procedures involving contrast media to study mild atherosclerosis, no such harm is encountered in study of autopsy cases. This autopsy-based study was aimed to correlate the anthropometric measurements and indices of obesity, such as waist circumference (WC), hip circumference (HC), body mass index (BMI) and waist hip ratio (WHR) with the degree of atherosclerosis in the right coronary artery (RCA), main branch of the left coronary artery (LCA) and the left anterior descending artery (LADA) in 95 South Indian origin victims of both the genders between the age of 18 years and 75 years. The grading of atherosclerosis was done according to criteria suggested by the American Heart Association. The study also analysed the correlation of the anthropometric measurements and indices of obesity with the number of coronaries affected with atherosclerosis in an individual. All the anthropometric measurements and the derived indices were found to be significantly correlated to each other in both the genders except for the age, which is found to have a significant correlation only with the WHR. In both the genders severe degree of atherosclerosis was commonly observed in LADA, followed by LCA and RCA. Grade of atherosclerosis in RCA is significantly related to the WHR in males. Grade of atherosclerosis in LCA and LADA is significantly related to the WHR in females. Significant relation was observed between grade of atherosclerosis in RCA and WC, and WHR, and between grade of atherosclerosis in LADA and HC in males. Significant relation was observed between grade of atherosclerosis in RCA and WC, and WHR, and between grade of atherosclerosis in LADA and HC in females. Anthropometric measurements/indices of obesity can be an effective means to identify high risk cases of atherosclerosis at an early stage that can be effective in reducing the associated cardiac morbidity and mortality. A person with anthropometric measurements suggestive of mild atherosclerosis can be advised to modify his lifestyle, along with decreasing his exposure to the other risk factors. Those with measurements suggestive of higher degree of atherosclerosis can be subjected to confirmatory procedures to start effective treatment.

Keywords: atherosclerosis, coronary artery disease, indices, obesity

Procedia PDF Downloads 50
3094 GynApp: A Mobile Application for the Organization and Control of Gynecological Studies

Authors: Betzabet García-Mendoza, Rocío Abascal-Mena

Abstract:

Breast and cervical cancer are among the leading causes of death of women in Mexico. The mortality rate for these diseases is alarming, even though there have been many campaigns for making people self-aware of the importance of conducting gynecological studies for a timely prevention and detection, these have not been enough. This paper presents a mobile application for organizing and controlling gynecological studies in order to help and boost women to take care of their bodies and health. The process of analyzing and designing the mobile application is presented, along with all the steps carried out by following a user-centered design methodology.

Keywords: breast cancer, cervical cancer, gynecological mobile application, paper prototyping, storyboard, women health

Procedia PDF Downloads 286
3093 Urban and Rural Population Pyramids in Georgia Since 1950’s

Authors: Shorena Tsiklauri, Avtandil Sulaberidze, Nino Gomelauri

Abstract:

In the years followed independence, an economic crisis and some conflicts led to the displacement of many people inside Georgia. The growing poverty, unemployment, low income and its unequal distribution limited access to basic social service have had a clear direct impact on Georgian population dynamics and its age-sex structure. Factors influencing the changing population age structure and urbanization include mortality, fertility, migration and expansion of urban. In this paper presents the main factors of changing the distribution by urban and rural areas. How different are the urban and rural age and sex structures? Does Georgia have the same age-sex structure among their urban and rural populations since 1950s?

Keywords: age and sex structure of population, georgia, migration, urban-rural population

Procedia PDF Downloads 394
3092 The Studies of the Sorption Capabilities of the Porous Microspheres with Lignin

Authors: M. Goliszek, M. Sobiesiak, O. Sevastyanova, B. Podkoscielna

Abstract:

Lignin is one of three main constituents of biomass together with cellulose and hemicellulose. It is a complex biopolymer, which contains a large number of functional groups, including aliphatic and aromatic hydroxyl groups, carbohylic groups and methoxy groups in its structure, that is why it shows potential capacities for process of sorption. Lignin is a highly cross-linked polymer with a three-dimentional structure which can provide large surface area and pore volumes. It can also posses better dispersion, diffusion and mass transfer behavior in a field of the removal of, e.g., heavy-metal-ions or aromatic pollutions. In this work emulsion-suspension copolymerization method, to synthesize the porous microspheres of divinylbenzene (DVB), styrene (St) and lignin was used. There are also microspheres without the addition of lignin for comparison. Before the copolymerization, modification lignin with methacryloyl chloride, to improve its reactivity with other monomers was done. The physico-chemical properties of the obtained microspheres, e.g., pore structures (adsorption-desorption measurements), thermal properties (DSC), tendencies to swell and the actual shapes were also studied. Due to well-developed porous structure and the presence of functional groups our materials may have great potential in sorption processes. To estimate the sorption capabilities of the microspheres towards phenol and its chlorinated derivatives the off-line SPE (solid-phase extraction) method is going to be applied. This method has various advantages, including low-cost, easy to use and enables the rapid measurements for a large number of chemicals. The efficiency of the materials in removing phenols from aqueous solution and in desorption processes will be evaluated.

Keywords: microspheres, lignin, sorption, solid-phase extraction

Procedia PDF Downloads 172
3091 Carbonation of Wollastonite (001) competing Hydration: Microscopic Insights from Ion Spectroscopy and Density Functional Theory

Authors: Peter Thissen

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In this work, we report about the influence of the chemical potential of water on the carbonation reaction of wollastonite (CaSiO3) as model surface of cement and concrete. Total energy calculations based on density functional theory (DFT) combined with kinetic barrier predictions based on nudge elastic band (NEB) method show that the exposure of the water-free wollastonite surface to CO2 results in a barrier-less carbonation. CO2 reacts with the surface oxygen and forms carbonate (CO32-) complexes together with a major reconstruction of the surface. The reaction comes to a standstill after one carbonate monolayer has been formed. In case one water monolayer is covering the wollastonite surface, the carbonation is no more barrier-less, yet ending in a localized monolayer. Covered with multilayers of water, the thermodynamic ground state of the wollastonite completely changes due to a metal-proton exchange reaction (MPER, also called early stage hydration) and Ca2+ ions are partially removed from solid phase into the H2O/wollastonite interface. Mobile Ca2+ react again with CO2 and form carbonate complexes, ending in a delocalized layer. By means of high resolution time-of-flight secondary-ion mass-spectroscopy images (ToF-SIMS), we confirm that hydration can lead to a partially delocalization of Ca2+ ions on wollastonite surfaces. Finally, we evaluate the impact of our model surface results by means of Low Energy Ion Scattering (LEIS) spectroscopy combined with careful discussion about the competing reactions of carbonation vs. hydration.

Keywords: Calcium-silicate, carbonation, hydration, metal-proton exchange reaction

Procedia PDF Downloads 346
3090 Molecular Electron Density Theory Study on the Mechanism and Selectivity of the 1,3 Dipolar Cycloaddition Reaction of N-Methyl-C-(2-Furyl) Nitrone with Activated Alkenes

Authors: Moulay Driss Mellaoui, Abdallah Imjjad, Rachid Boutiddar, Haydar Mohammad-Salim, Nivedita Acharjee, Hassan Bourzi, Souad El Issami, Khalid Abbiche, Hanane Zejli

Abstract:

We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding.

Keywords: 4-isoxazoline, DFT/B3LYP-D3, regioselectivity, cycloaddition reaction, MEDT, ELF

Procedia PDF Downloads 154
3089 Temperature-Responsive Shape Memory Polymer Filament Integrated Smart Polyester Knitted Fabric Featuring Memory Behavior

Authors: Priyanka Gupta, Bipin Kumar

Abstract:

Recent developments in smart materials motivate researchers to create novel textile products for innovative and functional applications, which have several potential uses beyond the conventional. This study investigates the memory behavior of shape memory filaments integrated into a knitted textile structure. The research advances the knowledge of how these intelligent materials respond within textile structures. This integration may also open new avenues for developing smart fabrics with unique sensing and actuation capabilities. A shape memory filament and polyester yarn were knitted to produce a shape memory knitted fabric (SMF). Thermo-mechanical tensile test was carried out to quantify the memory behavior of SMF under different conditions. The experimental findings demonstrate excellent shape recovery (100%) and shape fixity up to 88% at different strains (20% and 60%) and temperatures (30 ℃ and 50 ℃). Experimental results reveal that memory filament behaves differently in a fabric structure than in its pristine condition at various temperatures and strains. The cycle test of SMF under different thermo-mechanical conditions indicated complete shape recovery with an increase in shape fixity. So, the utterly recoverable textile structure was achieved after a few initial cycles. These intelligent textiles are beneficial for the development of novel, innovative, and functional fabrics like elegant curtains, pressure garments, compression stockings, etc. In addition to fashion and medical uses, this unique feature may also be leveraged to build textile-based sensors and actuators.

Keywords: knitting, memory filament, shape memory, smart textiles, thermo-mechanical cycle

Procedia PDF Downloads 79
3088 Importance of Flexibility Training for Older Adults: A Narrative Review

Authors: Andrej Kocjan

Abstract:

Introduction: Mobility has been shown to play an important role of health and quality of life among older adults. Falls, which are often related to decreased mobility, as well as to neuromuscular deficits, represent the most common injury among older adults. Fall risk has been shown to increase with reduced lower extremity flexibility. The aim of the paper is to assess the importance of flexibility training on joint range of motion and functional performance among elderly population. Methods: We performed literature research on PubMed and evaluated articles published until 2000. The articles found in the search strategy were also added. The population of interest included older adults (≥ 65 years of age). Results: Flexibility training programs still represent an important part of several rehabilitation programs. Static stretching and proprioceptive neuromuscular facilitation are the most frequently used techniques to improve the length of the muscle-tendon complex. Although the effectiveness of type of stretching seems to be related to age and gender, static stretching is a more appropriate technique to enhance shoulder, hip, and ankle range of motion in older adults. Stretching should be performed in multiple sets with holds of more than 60 seconds for a single muscle group. Conclusion: The literature suggests that flexibility training is an effective method to increase joint range of motion in older adults. In the light of increased functional outcome, activities such as strengthening, balance, and aerobic exercises should be incorporated into a training program for older people. Due to relatively little published literature, it is still not possible to prescribe detailed recommendations regarding flexibility training for older adults.

Keywords: elderly, exercise, flexibility, falls

Procedia PDF Downloads 169