Search results for: structural strength

Authors: Xu Wang

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This research builds linear regressions of U.S. macroeconomic condition and volatility measures in the investment grade and high yield Credit Default Swap index spreads using monthly data from March 2009 to July 2016, to study the relationship between different dimensions of macroeconomy and overall credit risk quality. The most significant contribution of this research is systematically examining individual and joint effects of macroeconomic condition and volatility on CDX spreads by including macroeconomic time series that captures different dimensions of the U.S. economy. The industrial production index growth, non-farm payroll growth, consumer price index growth, 3-month treasury rate and consumer sentiment are introduced to capture the condition of real economic activity, employment, inflation, monetary policy and risk aversion respectively. The conditional variance of the macroeconomic series is constructed using ARMA-GARCH model and is used to measure macroeconomic volatility. The linear regression model is conducted to capture relationships between monthly average CDX spreads and macroeconomic variables. The Newey–West estimator is used to control for autocorrelation and heteroskedasticity in error terms. Furthermore, the sensitivity factor analysis and standardized coefficients analysis are conducted to compare the sensitivity of CDX spreads to different macroeconomic variables and to compare relative effects of macroeconomic condition versus macroeconomic uncertainty respectively. This research shows that macroeconomic condition can have a negative effect on CDX spread while macroeconomic volatility has a positive effect on determining CDX spread. Macroeconomic condition and volatility variables can jointly explain more than 70% of the whole variation of the CDX spread. In addition, sensitivity factor analysis shows that the CDX spread is the most sensitive to Consumer Sentiment index. Finally, the standardized coefficients analysis shows that both macroeconomic condition and volatility variables are important in determining CDX spread but macroeconomic condition category of variables have more relative importance in determining CDX spread than macroeconomic volatility category of variables. This research shows that the CDX spread can reflect the individual and joint effects of macroeconomic condition and volatility, which suggests that individual investors or government should carefully regard CDX spread as a measure of overall credit risk because the CDX spread is influenced by macroeconomy. In addition, the significance of macroeconomic condition and volatility variables, such as Non-farm Payroll growth rate and Industrial Production Index growth volatility suggests that the government, should pay more attention to the overall credit quality in the market when macroecnomy is low or volatile.

Keywords: autoregressive moving average model, credit spread puzzle, credit default swap spread, generalized autoregressive conditional heteroskedasticity model, macroeconomic conditions, macroeconomic uncertainty

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Authors: Bipasa Dey, Varsha Panwar, Tanmay Dutta

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Laccase, a multicopper oxidase (EC 1.10.3.2) have been at the forefront as a superior industrial biocatalyst. They are versatile in terms of bestowing sustainable and ecological catalytic reactions such as polymerisation, xenobiotic degradation and bioremediation of phenolic and non-phenolic compounds. Regardless of the wide biotechnological applications, the critical limiting factors viz. reusability, retrieval, and storage stability still prevail. This can cause an impediment in their applicability. Crosslinked enzyme aggregates (CLEAs) have emerged as a promising technique that rehabilitates these essential facets, albeit at the expense of their enzymatic activity. The carrier free crosslinking method prevails over the carrier-bound immobilisation in conferring high productivity, low production cost owing to the absence of additional carrier and circumvent any non-catalytic ballast which could dilute the volumetric activity. To the best of our knowledge, the ε-amino group of lysyl residue is speculated as the best choice for forming Schiff’s base with glutaraldehyde. Despite being most preferrable, excess glutaraldehyde can bring about disproportionate and undesirable crosslinking within the catalytic site and hence could deliver undesirable catalytic losses. Moreover, the surface distribution of lysine residues in Trametes versicolor laccase is significantly less. Thus, to mitigate the adverse effect of glutaraldehyde in conjunction with scaling down the degradation or catalytic loss of the enzyme, crosslinking with inert substances like gelatine, collagen, Bovine serum albumin (BSA) or excess lysine is practiced. Analogous to these molecules, sugars have been well known as a protein stabiliser. It helps to retain the structural integrity, specifically secondary structure of the protein during aggregation by changing the solvent properties. They are comprehended to avert protein denaturation or enzyme deactivation during precipitation. We prepared crosslinked enzyme aggregates (CLEAs) of laccase from T. versicolor with the aid of sugars. The sugar CLEAs were compared with the classic BSA and glutaraldehyde laccase CLEAs concerning physico-chemical properties. The activity recovery for the fructose CLEAs were found to be ~20% higher than the non-sugar CLEA. Moreover, the 𝐾𝑐𝑎𝑡𝐾𝑚⁄ values of the CLEAs were two and three-fold higher than BSA-CLEA and GACLEA, respectively. The half-life (t1/2) deciphered by sugar-CLEA was higher than the t1/2 of GA-CLEAs and free enzyme, portraying more thermal stability. Besides, it demonstrated extraordinarily high pH stability, which was analogous to BSA-CLEA. The promising attributes of increased storage stability and recyclability (>80%) gives more edge to the sugar-CLEAs over conventional CLEAs of their corresponding free enzyme. Thus, sugar-CLEA prevails in furnishing the rudimentary properties required for a biocatalyst and holds many prospects.

Keywords: cross-linked enzyme aggregates, laccase immobilization, enzyme reusability, enzyme stability

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Authors: Mohammad Hossein Pazandeh, Monir Doudi, Sona Rostampour Yasouri

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—Results The prudent administration of antibiotics aims to avoid the side effects and the microbes' resistance to antibiotics. An approach developing methods of local administration of antibiotics is especially required for localized infections caused by bacterial colonization of medical devices or implant materials. Among the wide variety of materials used as drug delivery systems, bioactive glasses (BG) have large utilization in regenerative medicine . firstly, the production of bioactive glass/nickel oxide/tin dioxide nanocomposite using sol-gel method, and then, the controlled release of imipenem from the double metal oxide/bioactive glass nanocomposite, and finally, the investigation of the antibacterial property of the nanocomposite. against a number of implant-related infectious agents. In this study, BG/SnO2 and BG/NiO single systema with different metal oxide present and BG/NiO/SnO2 nanocomposites were synthesized by sol-gel as drug carriers for tetracycline and imepinem. These two antibiotics were widely used for osteomyelitis because of its favorable penetration and bactericidal effect on all the probable osteomyelitis pathogens. The antibacterial activity of synthesized samples were evaluated against Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa as bacteria model using disk diffusion method. The BG modification using metal oxides results to antibacterial property of samples containing metal oxide with highest efficiency for nancomposite. bioactivity of all samples was assessed by determining the surface morphology, structural and composition changes using scanning electron microscopy (SEM), FTIR and X-ray diffraction (XRD) spectroscopy, respectively, after soaking in simulated body fluid (SBF) for 28 days. The hydroxyapatite formation was clearly observed as a bioactivity measurement. Then, BG nanocomposite sample was loaded using two antibiotics, separately and their release profiles were studied. The BG nancomposite sample was shown the slow and continuous drug releasing for a period of 72 hours which is desirable for a drug delivery system. The loaded antibiotic nanocomposite sample retaining antibacterial property and showing inactivation effect against bacteria under test. The modified bioactive glass forming hydroxyapatite with controlled release drug and effective against bacterial infections can be introduced as scaffolds for bone implants after clinical trials for biomedical applications . Considering the formation of biofilm by infectious bacteria after sticking on the surfaces of implants, medical devices, etc. Also, considering the complications of traditional methods, solving the problems caused by the above-mentioned microorganisms in technical and biomedical industries was one of the necessities of this research.

Keywords: antibacterial, bioglass, drug delivery system, sol- gel

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Authors: Cristina Diaz, Lucia Perez, Simone Visigalli, Giuseppe Di Florio, Gonzalo Fuentes, Roberto Canziani, Paolo Gronchi

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During the last 50 years, the selection of materials is one of the main decisions in machine design for different industrial applications. It is due to numerous physical, chemical, mechanical and technological factors to consider in it. Corrosion effects are related with all of these factors and impact in the life cycle, machine incidences and the costs for the life of the machine. Corrosion affects the deterioration or destruction of metals due to the reaction with the environment, generally wet. In food industry, dewatering industry, concrete industry, paper industry, etc. corrosion is an unsolved problem and it might introduce some alterations of some characteristics in the final product. Nowadays, depending on the selected metal, its surface and its environment of work, corrosion prevention might be a change of metal, use a coating, cathodic protection, use of corrosion inhibitors, etc. In the vast majority of the situations, use of a corrosion resistant material or in its defect, a corrosion protection coating is the solution. Stainless steels are widely used in machine design, because of their strength, easily cleaned capacity, corrosion resistance and appearance. Typical used are AISI 304 and AISI 316. However, their benefits don’t fit every application, and some coatings are required against corrosion such as some paintings, galvanizing, chrome plating, SiO₂, TiO₂ or ZrO₂ coatings, etc. In this work, some coatings based in a bilayer made of Titanium-Tantalum, Titanium-Niobium, Titanium-Hafnium or Titanium-Zirconium, have been developed used magnetron sputtering configuration by PVD (Physical Vapor Deposition) technology, for trying to reduce corrosion effects on AISI 304, AISI 316 and comparing it with Titanium alloy substrates. Ti alloy display exceptional corrosion resistance to chlorides, sour and oxidising acidic media and seawater. In this study, Ti alloy (99%) has been included for comparison with coated AISI 304 and AISI 316 stainless steel. Corrosion tests were conducted by a Gamry Instrument under ASTM G5-94 standard, using different electrolytes such as tomato salsa, wine, olive oil, wet compost, a mix of sand and concrete with water and NaCl for testing corrosion in different industrial environments. In general, in all tested environments, the results showed an improvement of corrosion resistance of all coated AISI 304 and AISI 316 stainless steel substrates when they were compared to uncoated stainless steel substrates. After that, comparing these results with corrosion studies on uncoated Ti alloy substrate, it was observed that in some cases, coated stainless steel substrates, reached similar current density that uncoated Ti alloy. Moreover, Titanium-Zirconium and Titanium-Tantalum coatings showed for all substrates in study including coated Ti alloy substrates, a reduction in current density more than two order in magnitude. As conclusion, Ti-Ta, Ti-Zr, Ti-Nb and Ti-Hf coatings have been developed for improving corrosion resistance of AISI 304 and AISI 316 materials. After corrosion tests in several industry environments, substrates have shown improvements on corrosion resistance. Similar processes have been carried out in Ti alloy (99%) substrates. Coated AISI 304 and AISI 316 stainless steel, might reach similar corrosion protection on the surface than uncoated Ti alloy (99%). Moreover, coated Ti Alloy (99%) might increase its corrosion resistance using these coatings.

Keywords: coatings, corrosion, PVD, stainless steel

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Authors: J. J. Rickard, A. Belli, P. Goldberg Oppenheimer

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Medical diagnostics, environmental monitoring, homeland security and forensics increasingly demand specific and field-deployable analytical technologies for quick point-of-care diagnostics. Although technological advancements have made optical methods well-suited for miniaturization, a highly-sensitive detection technique for minute sample volumes is required. Raman spectroscopy is a well-known analytical tool, but has very weak signals and hence is unsuitable for trace level analysis. Enhancement via localized optical fields (surface plasmons resonances) on nanoscale metallic materials generates huge signals in surface-enhanced Raman scattering (SERS), enabling single molecule detection. This enhancement can be tuned by manipulation of the surface roughness and architecture at the sub-micron level. Nevertheless, the development and application of SERS has been inhibited by the irreproducibility and complexity of fabrication routes. The ability to generate straightforward, cost-effective, multiplex-able and addressable SERS substrates with high enhancements is of profound interest for SERS-based sensing devices. While most SERS substrates are manufactured by conventional lithographic methods, the development of a cost-effective approach to create nanostructured surfaces is a much sought-after goal in the SERS community. Here, a method is established to create controlled, self-organized, hierarchical nanostructures using electrohydrodynamic (HEHD) instabilities. The created structures are readily fine-tuned, which is an important requirement for optimizing SERS to obtain the highest enhancements. HEHD pattern formation enables the fabrication of multiscale 3D structured arrays as SERS-active platforms. Importantly, each of the HEHD-patterned individual structural units yield a considerable SERS enhancement. This enables each single unit to function as an isolated sensor. Each of the formed structures can be effectively tuned and tailored to provide high SERS enhancement, while arising from different HEHD morphologies. The HEHD fabrication of sub-micrometer architectures is straightforward and robust, providing an elegant route for high-throughput biological and chemical sensing. The superior detection properties and the ability to fabricate SERS substrates on the miniaturized scale, will facilitate the development of advanced and novel opto-fluidic devices, such as portable detection systems, and will offer numerous applications in biomedical diagnostics, forensics, ecological warfare and homeland security.

Keywords: hierarchical electrohydrodynamic patterning, medical diagnostics, point-of care devices, SERS

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Authors: Ali Mohammed Ali Lmbash

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The global refugee crisis points to the vital need for sustainable and resistant solutions to different kinds of problems for displaced persons all over the world. Among the myriads of sustainable concerns, however, there are diverse considerations including energy consumption, waste management, water access, and resiliency of structures. Our research aims to develop distinct ideas for sustainable architecture given the exigent problems in disaster-threatened areas starting with the Hatay Refugee camp in Turkey where the majority of the camp dwellers are Syrian refugees. Commencing community-based participatory research which focuses on the socio-environmental issues of displaced populations, this study will apply two approaches with a specific focus on the Hatay region. The initial experiment uses Richter's predictive model and simulations to forecast earthquake outcomes in refugee campers. The result could be useful in implementing architectural design tactics that enhance structural reliability and ensure the security and safety of shelters through earthquakes. In the second experiment a model is generated which helps us in predicting the quality of the existing water sources and since we understand how greatly water is vital for the well-being of humans, we do it. This research aims to enable camp administrators to employ forward-looking practices while managing water resources and thus minimizing health risks as well as building resilience of the refugees in the Hatay area. On the other side, this research assesses other sustainability problems of Hatay Refugee Camp as well. As energy consumption becomes the major issue, housing developers are required to consider energy-efficient designs as well as feasible integration of renewable energy technologies to minimize the environmental impact and improve the long-term sustainability of housing projects. Waste management is given special attention in this case by imposing recycling initiatives and waste reduction measures to reduce the pace of environmental degradation in the camp's land area. As well, study gives an insight into the social and economic reality of the camp, investigating the contribution of initiatives such as urban agriculture or vocational training to the enhancement of livelihood and community empowerment. In a similar fashion, this study combines the latest research with practical experience in order to contribute to the continuing discussion on sustainable architecture during disaster relief, providing recommendations and info that can be adapted on every scale worldwide. Through collaborative efforts and a dedicated sustainability approach, we can jointly get to the root of the cause and work towards a far more robust and equitable society.

Keywords: smart architecture, Hatay Camp, sustainability, machine learning.

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Authors: Sushmita Roy Chowdhury, Steve Holding, Sujoy Khan

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The immunogenic responses of the lung towards the fungus Aspergillus fumigatus may range from invasive aspergillosis in the immunocompromised, fungal ball or infection within a cavity in the lung in those with structural lung lesions, or allergic bronchopulmonary aspergillosis (ABPA). Patients with asthma or cystic fibrosis are particularly predisposed to ABPA. There are consensus guidelines that have established criteria for diagnosis of ABPA, but uncertainty remains on the serologic cut-off values that would increase the diagnostic specificity of ABPA. We retrospectively analyzed 80 patients with severe asthma and evidence of peripheral blood eosinophilia ( > 500) over the last 3 years who underwent all serologic tests to exclude ABPA. Total IgE, specific IgE and specific IgG levels against Aspergillus fumigatus were measured using ImmunoCAP Phadia-100 (Thermo Fisher Scientific, Sweden). The Modified ISHAM working group 2013 criteria (obligate criteria: asthma or cystic fibrosis, total IgE > 1000 IU/ml or > 417 kU/L and positive specific IgE Aspergillus fumigatus or skin test positivity; with ≥ 2 of peripheral eosinophilia, positive specific IgG Aspergillus fumigatus and consistent radiographic opacities) was used in the clinical workup for the final diagnosis of ABPA. Patients were divided into 3 groups - definite, possible, and no evidence of ABPA. Specific IgG Aspergillus fumigatus levels were not used to assign the patients into any of the groups. Of 80 patients (males 48, females 32; mean age 53.9 years ± SD 15.8) selected for the analysis, there were 30 patients who had positive specific IgE against Aspergillus fumigatus (37.5%). 13 patients fulfilled the Modified ISHAM working group 2013 criteria of ABPA (‘definite’), while 15 patients were ‘possible’ ABPA and 52 did not fulfill the criteria (not ABPA). As IgE levels were not normally distributed, median levels were used in the analysis. Median total IgE levels of patients with definite and possible ABPA were 2144 kU/L and 2597 kU/L respectively (non-significant), while median specific IgE Aspergillus fumigatus at 4.35 kUA/L and 1.47 kUA/L respectively were significantly different (comparison of standard deviations F-statistic 3.2267, significance level p=0.040). Mean levels of IgG anti-Aspergillus fumigatus in the three groups (definite, possible and no evidence of ABPA) were compared using ANOVA (Statgraphics Centurion Professional XV, Statpoint Inc). Mean levels of IgG anti-Aspergillus fumigatus (Gm3) in definite ABPA was 125.17 mgA/L ( ± SD 54.84, with 95%CI 92.03-158.32), while mean Gm3 levels in possible and no ABPA were 18.61 mgA/L and 30.05 mgA/L respectively. ANOVA showed a significant difference between the definite group and the other groups (p < 0.001). This was confirmed using multiple range tests (Fisher's least significant difference procedure). There was no significant difference between the possible ABPA and not ABPA groups (p > 0.05). The study showed that a sizeable proportion of patients with asthma are sensitized to Aspergillus fumigatus in this part of India. A higher cut-off value of Gm3 ≥ 80 mgA/L provides a higher serologic specificity towards definite ABPA. Long-term studies would provide us more information if those patients with 'possible' APBA and positive Gm3 later develop clear ABPA, and are different from the Gm3 negative group in this respect. Serologic testing with clear defined cut-offs are a valuable adjunct in the diagnosis of ABPA.

Keywords: allergic bronchopulmonary aspergillosis, Aspergillus fumigatus, asthma, IgE level

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Authors: Sijie Chen, Xiaofang Chen, Juan Wang, Yingying Zhang, Yu Hong, Wanyu Zhuang, Xinxin Huang, Ping Ou, Longsheng Huang

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Purpose: Autistic symptom improvement can be observed in children treated with acupuncture, but the mechanism is still being explored. In the present study, we used scalp acupuncture to treat autism rat model, and then their improvement in the abnormal behaviors and specific mechanisms behind were revealed by detecting animal behaviors, analyzing the RNA sequencing of the prefrontal cortex(PFC), and observing the ultrastructure of PFC neurons under the transmission electron microscope. Methods: On gestational day 12.5, Wistar rats were given valproic acid (VPA) by intraperitoneal injection, and their offspring were considered to be reliable rat models of autism. They were randomized to VPA or VPA-acupuncture group (n=8). Offspring of Wistar pregnant rats that were simultaneously injected with saline were randomly selected as the wild-type group (WT). VPA_acupuncture group rats received acupuncture intervention at 23 days of age for 4 weeks, and the other two groups followed without intervention. After the intervention, all experimental rats underwent behavioral tests. Immediately afterward, they were euthanized by cervical dislocation, and their prefrontal cortex was isolated for RNA sequencing and transmission electron microscopy. Results: The main results are as follows: 1. Animal behavioural tests: VPA group rats showed more anxiety-like behaviour and repetitive, stereotyped behaviour than WT group rats. While VPA group rats showed less spatial exploration ability, activity level, social interaction, and social novelty preference than WT group rats. It was gratifying to observe that acupuncture indeed improved these abnormal behaviors of autism rat model. 2. RNA-sequencing: The three groups of rats differed in the expression and enrichment pathways of multiple genes related to synaptic function, neural signal transduction, and circadian rhythm regulation. Our experiments indicated that acupuncture can alleviate the major symptoms of ASD by improving these neurological abnormalities. 3. Under the transmission electron microscopy, several lysosomes and mitochondrial structural abnormalities were observed in the prefrontal neurons of VPA group rats, which were manifested as atrophy of the mitochondrial membran, blurring or disappearance of the mitochondrial cristae, and even vacuolization. Moreover, the number of synapses and synaptic vesicles was relatively small. Conversely, the mitochondrial structure of rats in the WT group and VPA_acupuncture was normal, and the number of synapses and synaptic vesicles was relatively large. Conclusion: Acupuncture effectively improved the abnormal behaviors of autism rat model and the ultrastructure of the PFC neurons, which might worked by improving their abnormal synaptic function, synaptic plasticity and promoting neuronal signal transduction.

Keywords: autism spectrum disorder, acupuncture, animal behavior, RNA sequencing, transmission electron microscope

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Authors: Magdalena Wilk-Kozubek, Magdalena Rowińska, Krzysztof Rola, Joanna Cybińska

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Leuco dye-based thermochromic systems are classified as intelligent materials because they exhibit thermally induced color changes. Thanks to this feature, they are mainly used as temperature sensors in many industrial sectors. For example, placing a thermochromic material on a chemical reactor may warn about exceeding the maximum permitted temperature for a chemical process. Usually two components, a color former and a developer are needed to produce a system with irreversible color change. The color former is an electron donating (proton accepting) compound such as fluoran leuco dye. The developer is an electron accepting (proton donating) compound such as organic carboxylic acid. When the developer melts, the color former - developer complex is created and the termochromic system becomes colored. Typically, the melting point of the applied developer determines the temperature at which the color change occurs. When the lactone ring of the color former is closed, then the dye is in its colorless state. The ring opening, induced by the addition of a proton, causes the dye to turn into its colored state. Since the color former and the developer are often solid, they can be incorporated into polymer films to facilitate their practical use in industry. The objective of this research was to fabricate a leuco dye-based termochromic system that will irreversibly change color after reaching the temperature of 100°C. For this purpose, benzofluoran leuco dye (as color former) and phenoxyacetic acid (as developer with a melting point of 100°C) were introduced into the polymer films during the drop casting process. The film preparation process was optimized in order to obtain thin films with appropriate properties such as transparency, flexibility and homogeneity. Among the optimized factors were the concentration of benzofluoran leuco dye and phenoxyacetic acid, the type, average molecular weight and concentration of the polymer, and the type and concentration of the surfactant. The selected films, containing benzofluoran leuco dye and phenoxyacetic acid, were combined by mild heat treatment. Structural characterization of single and combined films was carried out by FTIR spectroscopy, morphological analysis was performed by optical microscopy and SEM, phase transitions were examined by DSC, color changes were investigated by digital photography and UV-Vis spectroscopy, while emission changes were studied by photoluminescence spectroscopy. The resulting thermochromic system is colorless at room temperature, but after reaching 100°C the developer melts and it turns irreversibly pink. Therefore, it could be used as an additional sensor to warn against boiling of water in power plants using water cooling. Currently used electronic temperature indicators are prone to faults and unwanted third-party actions. The sensor constructed in this work is transparent, thanks to which it can be unnoticed by an outsider and constitute a reliable reference for the person responsible for the apparatus.

Keywords: color developer, leuco dye, thin film, thermochromism

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Authors: Anna Mirczak

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Introduction: In connection with the aging of the population and the increase in the number of people with chronic illnesses, the priority objective for public health has become not only lengthening life, but also improving quality of life in older persons, as well as maintenance of their relative independence and active participation in social life. The most important determinant of a person’s quality of life is health. According to the literature, older people with chronic illness who live in rural settings are at greater risk for poor outcomes than their urban counterparts. Furthermore research characterizes the rural elderly as having a higher incidence of sickness, dysfunction, disability, restricted mobility, and acute and chronic conditions than their urban citizens. It is dictated by the overlapping certain specific socio-economic factors typical for rural areas which include: social and geography exclusion, limited access to health care centers, and low socioeconomic status. Aim of the study: The objective of this study was to recognize health status and needs of older people living in selected rural areas in Poland and evaluate the impacts of working in the farm on their health status. Material and methods: The study was performed personally, using interviews based on the structural questionnaires, during the period from March 2011 to October 2012. The group of respondents consisted 203 people aged 65 years and over living in selected rural areas in Poland. The analysis of collected research material was performed using the statistical package SPSS 19 for Windows. The level of significance for the tested the hypotheses assumed value of 0.05. Results: The mean age of participants was 75,5 years (SD=5,7) range from 65 to 94 years. Most of the interviewees had children (89.2%) and grandchildren (83.7) and lived mainly with family members (75.9%) mostly in double (46.8%) and triple (20.8%) household. The majority of respondents (71,9%) were physical working on the farm. At the time of interview, each of the respondents reported that they had been diagnosed with at least one chronic diseases by their GP. The most common were: hypertension (67,5%), osteoarthritis (44,8%), atherosclerosis (43,3%), cataract (40,4%), arrhythmia (28,6%), diabetes mellitus (19,7%) and stomach or duodenum ulcer diseases (17,2%).The number of diseases occurring of the sample was dependent on gender and age. Significant associations were observed between working on the farm and frequency of occurrence cardiovascular diseases, the gastrointestinal tract dysfunction and sensory disorders. Conclusions: The most common causes of disability among older citizens were: chronic diseases, malnutrition and complaints about access to health services (especially to cardiologist and an ophthalmologist). Health care access and health status are a particular concern in rural areas where the population is older, has lower education and income levels, and is more likely to be living in medically underserved areas than is the case in urban areas.

Keywords: ageing, health status, older people, rural

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Authors: Mark Heads, Carrie Adamson

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Introduction This study evaluated the educational merits of the teaching activities of ‘Sheffield Anatomy Society,’ a student society with minimal faculty oversight which delivers near peer teaching in a range of formats to support students in their revision. Near peer, teaching is defined as teaching delivered by more senior students who have themselves recently completed the course content. This study was conducted between early April and late May 2022. This programme aims to improve student knowledge of anatomy, increase student confidence in their anatomy learning and cultivate a sense of community. The sessions were delivered by more senior medical students and by medical students undertaking an intercalated Master's degree in Human Anatomy with Education. Background: The majority of studies concerning near peer teaching focus on faculty designed programmes. Few studies have examined entirely student led near peer teaching of anatomy. Existing studies have been favourable but have limited qualitative examination of the benefits and weaknesses of near peer teaching. Various drawbacks have been proposed in the literature but not extensively investigated in practice. This study examines student led near peer anatomy teaching across a range of formats and considers these proposed criticisms. Methods: The teaching series consisted of 11 online lectures, a small group teaching session, two in person mock spotter examinations, and an online mock examination. Feedback forms were given for each session, and follow up interviews were conducted. Thematic analysis utilising an interpretivist epistemology was conducted on the feedback form responses and interview transcripts. Findings: 207 first year medical students, 34 second year biomedical science students, and 12 third year biomedical science students completed one or more feedback forms following these sessions, with 875 responses being collected in total. Six interviews were conducted. 99.5% of respondents said that they would recommend these sessions to other students. The quantitative results ranged from a mean of 4.6-4.8/5 per session when asked to rate how useful the students found it. Qualitative: analysis yielded numerous strengths and some weaknesses of the programme. The most commonly cited strength was that students found the explanations readily comprehensible. Students also praised the interactive nature of the sessions, with students frequently saying they felt more able to engage with interactive elements and ask questions in these sessions than in faculty teaching. Students did, however, raise some issues. The most common drawback students mentioned was a desire for more help preparing for their examinations, especially more examination style questions. Criticisms of the teaching itself were less prominent and typically reflected time constraints and limited resources. Conclusions : This study suggests student organised near peer teaching, utilising interactive online lectures, small group teaching, and mock examinations, can be an effective method for supporting students studying anatomy. Students reported improvements in their knowledge as a result of the sessions, greater confidence approaching their examinations, and this programme has helped foster an environment where students feel able to ask questions outside of sessions and even get involved with teaching themselves the following academic year.

Keywords: medical education, near peer teaching, anatomy teaching, online learning

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Authors: Jonardan Koner, Avinash Purandare

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In today’s globalized world international business is a very key area for the country's growth. Some of the strategic areas for holding up a country’s international business to grow are in the areas of connecting Ports, Road Network, and Rail Network. India’s International Business is booming both in Exports as well as Imports. Ports play a very central part in the growth of international trade and ensuring competitive ports is of critical importance. India has a long coastline which is a big asset for the country as it has given the opportunity for development of a large number of major and minor ports which will contribute to the maritime trades’ development. The National Economic Development of India requires a well-functioning seaport system. To know the comparative strength of Indian ports over South-east Asian similar ports, the study is considering the objectives of (I) to identify the key parameters of an international mega container port, (II) to compare the five selected container ports (JNPT, Chennai, Singapore, Dubai, and Colombo Ports) according to user of the ports and iii) to measure the growth of selected five container ports’ throughput over time and their comparison. The study is based on both primary and secondary databases. The linear time trend analysis is done to show the trend in quantum of exports, imports and total goods/services handled by individual ports over the years. The comparative trend analysis is done for the selected five ports of cargo traffic handled in terms of Tonnage (weight) and number of containers (TEU’s). The comparative trend analysis is done between containerized and non-containerized cargo traffic in the five selected five ports. The primary data analysis is done comprising of comparative analysis of factor ratings through bar diagrams, statistical inference of factor ratings for the selected five ports, consolidated comparative line charts of factor rating for the selected five ports, consolidated comparative bar charts of factor ratings of the selected five ports and the distribution of ratings (frequency terms). The linear regression model is used to forecast the container capacities required for JNPT Port and Chennai Port by the year 2030. Multiple regression analysis is carried out to measure the impact of selected 34 explanatory variables on the ‘Overall Performance of the Port’ for each of the selected five ports. The research outcome is of high significance to the stakeholders of Indian container handling ports. Indian container port of JNPT and Chennai are benchmarked against international ports such as Singapore, Dubai, and Colombo Ports which are the competing ports in the neighbouring region. The study has analysed the feedback ratings for the selected 35 factors regarding physical infrastructure and services rendered to the port users. This feedback would provide valuable data for carrying out improvements in the facilities provided to the port users. These installations would help the ports’ users to carry out their work in more efficient manner.

Keywords: throughput, twenty equivalent units, TEUs, cargo traffic, shipping lines, freight forwarders

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Authors: Maria Angela Bedini, Fabio Bronzini

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The Italian experiences, positive and negative, of the post-earthquake are conditioned by long times and structural bureaucratic constraints, also motivated by the attempt to contain mafia infiltration and corruption. The transition from the operational phase of the emergency to the planning phase of the reconstruction project is thus hampered by a series of inefficiencies and delays, incompatible with the need for rapid recovery of the territories in crisis. In fact, intervening in areas affected by seismic events means at the same time associating the reconstruction plan with an urban and territorial rehabilitation project based on strategies and tools in which prevention and safety play a leading role in the regeneration of territories in crisis and the return of the population. On the contrary, the earthquakes that took place in Italy have instead further deprived the territories affected of the minimum requirements for habitability, in terms of accessibility and services, accentuating the depopulation process, already underway before the earthquake. The objective of this work is to address with implementing and programmatic tools the procedures and strategies to be put in place, today and in the future, in Italy and abroad, to face the challenge of the reconstruction of activities, sociality, services, risk mitigation: a protocol of operational intentions and firm points, open to a continuous updating and implementation. The methodology followed is that of the comparison in a synthetic form between the different Italian experiences of the post-earthquake, based on facts and not on intentions, to highlight elements of excellence or, on the contrary, damage. The main results obtained can be summarized in technical comparison cards on good and bad practices. With this comparison, we intend to make a concrete contribution to the reconstruction process, certainly not only related to the reconstruction of buildings but privileging the primary social and economic needs. In this context, the recent instrument applied in Italy of the strategic urban and territorial SUM (Minimal Urban Structure) and the strategic monitoring process become dynamic tools for supporting reconstruction. The conclusions establish, by points, a protocol of interventions, the priorities for integrated socio-economic strategies, multisectoral and multicultural, and highlight the innovative aspects of 'inversion' of priorities in the reconstruction process, favoring the take-off of 'accelerator' interventions social and economic and a more updated system of coexistence with risks. In this perspective, reconstruction as a necessary response to the calamitous event can and must become a unique opportunity to raise the level of protection from risks and rehabilitation and development of the most fragile places in Italy and abroad.

Keywords: an operational protocol for reconstruction, operational priorities for coexistence with seismic risk, social and economic interventions accelerators of building reconstruction, the difficult post-earthquake reconstruction in Italy

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Authors: Mariam Begadze

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Separation of Powers (SOP) has often been the most frequently posed objection against the judicial enforcement of socio-economic rights. Although a lot has been written to refute those, very rarely has it been assessed what effect the current practice of social rights adjudication has had on the construction of SOP doctrine in specific jurisdictions. Colombia is an appropriate case-study on this question. The notion of collaborative SOP in the 1991 Constitution has affected the court’s conception of its role. On the other hand, the trends in the jurisprudence have further shaped the collaborative notion of SOP. Other institutional characteristics of the Colombian constitutional law have played its share role as well. Tutela action, particularly flexible and fast judicial action for individuals has placed the judiciary in a more confrontational relation vis-à-vis the political branches. Later interventions through abstract review of austerity measures further contributed to that development. Logically, the court’s activism in this sphere has attracted attacks from political branches, which have turned out to be unsuccessful precisely due to court’s outreach to the middle-class, whose direct reliance on the court has turned into its direct democratic legitimacy. Only later have the structural judgments attempted to revive the collaborative notion behind SOP doctrine. However, the court-supervised monitoring process of implementation has itself manifested fluctuations in the mode of collaboration, moving into more managerial supervision recently. This is not surprising considering the highly dysfunctional political system in Colombia, where distrust seems to be the default starting point in the interaction of the branches. The paper aims to answer the question, what the appropriate judicial tools are to realize the collaborative notion of SOP in a context where the court has to strike a balance between the strong executive and the weak and largely dysfunctional legislative branch. If the recurrent abuse lies in the indifference and inaction of legislative branches to engage with political issues seriously, what are the tools in the court’s hands to activate the political process? The answer to this question partly lies in the court’s other strand of jurisprudence, in which it combines substantive objections with procedural ones concerning the operation of the legislative branch. The primary example is the decision on value-added tax on basic goods, in which the court invalidated the law based on the absence of sufficient deliberation in Congress on the question of the bills’ implications on the equity and progressiveness of the entire taxing system. The decision led to Congressional rejection of an identical bill based on the arguments put forward by the court. The case perhaps is the best illustration of the collaborative notion of SOP, in which the court refrains from categorical pronouncements, while does its bit for activating political process. This also legitimizes the court’s activism based on its role to counter the most perilous abuse in the Colombian context – failure of the political system to seriously engage with serious political questions.

Keywords: Colombian constitutional court, judicial review, separation of powers, social rights

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Authors: Carlos Tapia Cortez, Serkan Saydam, Jeff Coulton, Claude Sammut

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Strategic mineral commodities (SMC) both energetic and metals have long been fundamental for human beings. There is a strong and long-run relation between the mineral resources industry and society's evolution, with the provision of primary raw materials, becoming one of the most significant drivers of economic growth. Due to mineral resources’ relevance for the entire economy and society, an understanding of the SMC market behaviour to simulate price fluctuations has become crucial for governments and firms. For any human activity, SMC price fluctuations are affected by economic, geopolitical, environmental, technological and psychological issues, where cognition has a major role. Cognition is defined as the capacity to store information in memory, processing and decision making for problem-solving or human adaptation. Thus, it has a significant role in those systems that exhibit dynamic equilibrium through time, such as economic growth. Cognition allows not only understanding past behaviours and trends in SCM markets but also supports future expectations of demand/supply levels and prices, although speculations are unavoidable. Technological developments may also be defined as a cognitive system. Since the Industrial Revolution, technological developments have had a significant influence on SMC production costs and prices, likewise allowing co-integration between commodities and market locations. It suggests a close relation between structural breaks, technology and prices evolution. SCM prices forecasting have been commonly addressed by econometrics and Gaussian-probabilistic models. Econometrics models may incorporate the relationship between variables; however, they are statics that leads to an incomplete approach of prices evolution through time. Gaussian-probabilistic models may evolve through time; however, price fluctuations are addressed by the assumption of random behaviour and normal distribution which seems to be far from the real behaviour of both market and prices. Random fluctuation ignores the evolution of market events and the technical and temporal relation between variables, giving the illusion of controlled future events. Normal distribution underestimates price fluctuations by using restricted ranges, curtailing decisions making into a pre-established space. A proper understanding of SMC's price dynamics taking into account the historical-cognitive relation between economic, technological and psychological factors over time is fundamental in attempting to simulate prices. The aim of this paper is to discuss the SMC market cognition hypothesis and empirically demonstrate its dynamic-cognitive capacity. Three of the largest and traded SMC's: oil, copper and gold, will be assessed to examine the economic, technological and psychological cognition respectively.

Keywords: commodity price simulation, commodity price uncertainties, dynamic-cognition, dynamic systems

Procedia PDF Downloads 435

Authors: Leen Al Kassab, Sarah Johns, Helen Noble, Nawal Nour, Elizabeth Janiak, Sarrah Shahawy

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Introduction: Immigrant and refugee women experience disparities in sexual and reproductive health (SRH) outcomes, partially as a result of barriers to SRH literacy and to regular healthcare access and engagement. Despite the existing data highlighting growing needs for culturally relevant and structurally competent care, interventions are scarce and not well-documented. Methods: In this IRB-approved study, we used a community-based participatory research approach, with the assistance of a community advisory board, to conduct a qualitative needs assessment of SRH knowledge and service engagement with immigrant and refugee women from Africa or the Middle East and currently residing in Boston. We conducted a total of nine focus group discussions (FGDs) in partnership with medical, community, and religious centers, in six languages: Arabic, English, French, Somali, Pashtu, and Dari. A total of 44 individuals participated. We explored migrant and refugee women’s current and evolving SRH care needs and gaps, specifically related to the development of interventions and clinical best practices targeting SRH literacy, healthcare engagement, and informed decision-making. Recordings of the FGDs were transcribed verbatim and translated by interpreter services. We used open coding with multiple coders who resolved discrepancies through consensus and iteratively refined our codebook while coding data in batches using Dedoose software. Results: Participants reported immigrant adaptation experiences, discrimination, and feelings of trust, autonomy, privacy, and connectedness to family, community, and the healthcare system as factors surrounding SRH knowledge and needs. The context of previously learned SRH knowledge was commonly noted to be in schools, at menstruation, before marriage, from family members, partners, friends, and online search engines. Common themes included empowering strength drawn from religious and cultural communities, difficulties bridging educational gaps with their US- born daughters, and a desire for more SRH education from multiple sources, including family, health care providers, and religious experts & communities. Regarding further SRH education, participants’ preferences varied regarding ideal platform (virtual vs. in-person), location (in religious and community centers or not), smaller group sizes, and the involvement of men. Conclusions: Based on these results, empowering SRH initiatives should include both community and religious center-based, as well as clinic-based, interventions. Interventions should be composed of frequent educational workshops in small groups involving age-grouped women, daughters, and (sometimes) men, tailored SRH messaging, and the promotion of culturally, religiously, and linguistically competent care.

Keywords: community, immigrant, religion, sexual & reproductive health, women's health

Procedia PDF Downloads 101

Authors: Mohammed Sabbah, Prospero Di Pierro, Raffaele Porta

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Protein-based edible films and coatings have attracted an increasing interest in recent years since they might be used to protect pharmaceuticals or improve the shelf life of different food products. Among them, several plant proteins represent an abundant, inexpensive and renewable raw source. These natural biopolymers are used as film forming agents, being able to form intermolecular linkages by various interactions. However, without the addition of a plasticizing agent, many biomaterials are brittle and, consequently, very difficult to be manipulated. Plasticizers are generally small and non-volatile organic additives used to increase film extensibility and reduce its crystallinity, brittleness and water vapor permeability. Plasticizers normally act by decreasing the intermolecular forces along the polymer chains, thus reducing the relative number of polymer-polymer contacts, producing a decrease in cohesion and tensile strength and thereby increasing film flexibility allowing its deformation without rupture. The most commonly studied plasticizers are polyols, like glycerol (GLY) and some mono or oligosaccharides. In particular, GLY not only increases film extensibility but also migrates inside the film network often causing the loss of desirable mechanical properties of the material. Therefore, replacing GLY with a different plasticizer might help to improve film characteristics allowing potential industrial applications. To improve film properties, it seemed of interest to test as plasticizers some cationic small molecules like polyamines (PAs). Putrescine, spermidine (SPD), and spermine are PAs widely distributed in nature and of particular interest for their biological activities that may have some beneficial health effects. Since PAs contains amino instead of hydroxyl functional groups, they are able to trigger ionic interactions with negatively charged proteins. Bitter vetch (Vicia ervilia; BV) is an ancient grain legume crop, originated in the Mediterranean region, which can be found today in many countries around the world. This annual Vicia genus shows several favorable features, being their seeds a cheap and abundant protein source. The main objectives of this study were to investigate the effect of different concentrations of SPD on the mechanical and permeability properties of films prepared with native or heat denatured BV proteins in the presence of different concentrations of SPD and/or GLY. Therefore, a BV seed protein concentrate (BVPC), containing about 77% proteins, was used to prepare film forming solutions (FFSs), whereas GLY and SPD were added as film plasticizers, either singly or in combination, at various concentrations. Since a primary plasticizer is generally defined as a molecule that when added to a material makes it softer, more flexible and easier to be processed, our findings lead to consider SPD as a possible primary plasticizer of protein-based films. In fact, the addition of millimolar concentrations of SPD to BVPC FFS allowed obtaining handleable biomaterials with improved properties. Moreover, SPD can be also considered as a secondary plasticizer, namely an 'extender', because of its ability even to enhance the plasticizing performance of GLY. In conclusion, our studies indicate that innovative edible protein-based films and coatings can be obtained by using PAs as new plasticizers.

Keywords: edible films, glycerol, plasticizers, polyamines, spermidine

Procedia PDF Downloads 174

Authors: Domagoj Nakic, Drazen Vouk, Nina Stirmer, Mario Siljeg, Ana Baricevic

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Wastewater treatment processes generate significant quantities of sewage sludge that need to be adequately treated and disposed. In many EU countries, the problem of adequate disposal of sewage sludge has not been solved, nor is determined by the unique rules, instructions or guidelines. Disposal of sewage sludge is important not only in terms of satisfying the regulations, but the aspect of choosing the optimal wastewater and sludge treatment technology. Among the solutions that seem reasonable, recycling of sewage sludge and its byproducts reaches the top recommendation. Within the framework of sustainable development, recycling of sludge almost completely closes the cycle of wastewater treatment in which only negligible amounts of waste that requires landfilling are being generated. In many EU countries, significant amounts of sewage sludge are incinerated, resulting in a new byproduct in the form of ash. Sewage sludge ash is three to five times less in volume compared to stabilized and dehydrated sludge, but it also requires further management. The combustion process also destroys hazardous organic components in the sludge and minimizes unpleasant odors. The basic objective of the presented research is to explore the possibilities of recycling of the sewage sludge ash as a supplementary cementitious material. This is because of the main oxides present in the sewage sludge ash (SiO2, Al2O3 and Cao, which is similar to cement), so it can be considered as latent hydraulic and pozzolanic material. Physical and chemical characteristics of ashes, generated by sludge collected from different wastewater treatment plants, and incinerated in laboratory conditions at different temperatures, are investigated since it is a prerequisite of its subsequent recycling and the eventual use in other industries. Research was carried out by replacing up to 20% of cement by mass in cement mortar mixes with different obtained ashes and examining characteristics of created mixes in fresh and hardened condition. The mixtures with the highest ash content (20%) showed an average drop in workability of about 15% which is attributed to the increased water requirements when ash was used. Although some mixes containing added ash showed compressive and flexural strengths equivalent to those of reference mixes, generally slight decrease in strength was observed. However, it is important to point out that the compressive strengths always remained above 85% compared to the reference mix, while flexural strengths remained above 75%. Ecological impact of innovative construction products containing sewage sludge ash was determined by analyzing leaching concentrations of heavy metals. Results demonstrate that sewage sludge ash can satisfy technical and environmental criteria for use in cementitious materials which represents a new recycling application for an increasingly important waste material that is normally landfilled. Particular emphasis is placed on linking the composition of generated ashes depending on its origin and applied treatment processes (stage of wastewater treatment, sludge treatment technology, incineration temperature) with the characteristics of the final products. Acknowledgement: This work has been fully supported by Croatian Science Foundation under the project '7927 - Reuse of sewage sludge in concrete industry – from infrastructure to innovative construction products'.

Keywords: cement mortar, recycling, sewage sludge ash, sludge disposal

Procedia PDF Downloads 227

Authors: Alice Carter, Lucy Dumbell, Lorna Cameron, Victoria Lewis

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The Olympic discipline of eventing is the triathlon of equestrian sport, consisting of dressage, cross-country and show jumping. Falls on the cross-country are common and can be serious even causing death to rider. Research identifies an increased risk of a fall with an increasing number of obstacles and for jumping efforts later in the course suggesting fatigue maybe a contributing factor. Advice based on anecdotal evidence suggests riders undertake strength and conditioning programs to improve their ‘core’, thus improving their ability to maintain and control their riding position. There is little empirical evidence to support this advice. Therefore, the aim of this study is to investigate truck muscle fatigue and cognitive function during a simulated jumping test. Eight adult riders participated in a riding test on a Racewood Event simulator for 10 minutes, over a continuous jumping programme. The SEMG activity of six trunk muscles were bilaterally measured at every minute, and normalised root mean squares (RMS) and median frequencies (MDF) were computed from the EMG power spectra. Visual analogue scales (VAS) measuring Fatigue and Pain levels and Cognitive Function ‘tapping’ tests were performed before and after the riding test. Average MDF values for all muscles differed significantly between each sampled minute (p = 0.017), however a consistent decrease from Minute 1 and Minute 9 was not found, suggesting the trunk muscles fatigued and then recovered as other muscle groups important in maintaining the riding position during dynamic movement compensated. Differences between the MDF and RMS of different muscles were highly significant (H=213.01, DF=5, p < 0.001), supporting previous anecdotal evidence that different trunk muscles carry out different roles of posture maintenance during riding. RMS values were not significantly different between the sampled minutes or between riders, suggesting the riding test produced a consistent and repeatable effect on the trunk muscles. MDF values differed significantly between riders (H=50.8, DF = 5, p < 0.001), suggesting individuals may experience localised muscular fatigue of the same test differently, and that other parameters of physical fitness should be investigated to provide conclusions. Lumbar muscles were shown to be important in maintaining the position, therefore physical training program should focus on these areas. No significant differences were found between pre- and post-riding test VAS Pain and Fatigue scores or cognitive function test scores, suggesting the riding test was not significantly fatiguing for participants. However, a near significant correlation was found between time of riding test and VAS Pain score (p = 0.06), suggesting somatic pain may be a limiting factor to performance. No other correlations were found between the factors of participant riding test time, VAS Pain and Fatigue, however a larger sample needs to be tested to improve statistical analysis. The findings suggest the simulator riding test was not sufficient to provoke fatigue in the riders, however foundations for future studies have been laid to enable methodologies in realistic eventing settings.

Keywords: eventing, fatigue, horse-rider, surface EMG, trunk muscles

Procedia PDF Downloads 168

Authors: Hasmithaa Neha, Atul Kumar Patidar, Girish Ch Kothyari

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The northward convergence of the Indian plate has a dominating influence over the structural and geomorphic development of the Himalayan region. The highly deformed and complex stratigraphy in the area arises from a confluence of exogenic and endogenetic geological processes. This region frequently experiences natural hazards such as debris flows, flash floods, avalanches, landslides, and earthquakes due to its harsh and steep topography and fragile rock formations. Therefore, remote sensing technique-based examination and real-time monitoring of tectonically sensitive regions may provide crucial early warnings and invaluable data for effective hazard mitigation strategies. In order to identify unusual changes in the river gradients, the current study demonstrates a spatial quantitative geomorphic analysis of the upper Alaknanda River basin, Uttarakhand Himalaya, India, using gradient length anomaly analysis (GLAA). This basin is highly vulnerable to ground creeping and landslides due to the presence of active faults/thrusts, toe-cutting of slopes for road widening, development of heavy engineering projects on the highly sheared bedrock, and periodic earthquakes. The intersecting joint sets developed in the bedrocks have formed wedges that have facilitated the recurrence of several landslides. The main objective of current research is to identify abnormal gradient lengths, indicating potential landslide-prone zones. High-resolution digital elevation data and geospatial techniques are used to perform this analysis. The results of GLAA are corroborated with the historical landslide events and ultimately used for the generation of landslide susceptibility maps of the current study area. The preliminary results indicate that approximately 3.97% of the basin is stable, while about 8.54% is classified as moderately stable and suitable for human habitation. However, roughly 19.89% fall within the zone of moderate vulnerability, 38.06% are classified as vulnerable, and 29% fall within the highly vulnerable zones, posing risks for geohazards, including landslides, glacial avalanches, and earthquakes. This research provides valuable insights into the spatial distribution of landslide-prone areas. It offers a basis for implementing proactive measures for landslide risk reduction, including land-use planning, early warning systems, and infrastructure development techniques.

Keywords: landslide vulnerability, geohazard, GLA, upper Alaknanda Basin, Uttarakhand Himalaya

Procedia PDF Downloads 41

Authors: Elvis Medina, Alejandro Karelovic, Romel Jiménez

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Catalytic ammonia decomposition represents an attractive alternative due to its high H₂ content (17.8% w/w), a product stream free of COₓ, among others; however, challenges need to be addressed for its consolidation as an H₂ chemical storage technology, especially, those focused on the synthesis of efficient bimetallic catalytic systems, as an alternative to the price and scarcity of ruthenium, the most active catalyst reported. In this sense, from the perspective of rational catalyst design, adjusting the main catalytic activity descriptor, a screening of supported catalysts with different compositional settings of cobalt-molybdenum metals is presented to evaluate their effect on the catalytic decomposition rate of ammonia. Subsequently, a kinetic study on the supported monometallic Co and Mo catalysts, as well as on the bimetallic CoMo catalyst with the highest activity is shown. The synthesis of catalysts supported on γ-alumina was carried out using the Charge Enhanced Dry Impregnation (CEDI) method, all with a 5% w/w loading metal. Seeking to maintain uniform dispersion, the catalysts were oxidized and activated (In-situ activation) using a flow of anhydrous air and hydrogen, respectively, under the same conditions: 40 ml min⁻¹ and 5 °C min⁻¹ from room temperature to 600 °C. Catalytic tests were carried out in a fixed-bed reactor, confirming the absence of transport limitations, as well as an Approach to equilibrium (< 1 x 10⁻⁴). The reaction rate on all catalysts was measured between 400 and 500 ºC at 53.09 kPa NH3. The synergy theoretically (DFT) reported for bimetallic catalysts was confirmed experimentally. Specifically, it was observed that the catalyst composed mainly of 75 mol% cobalt proved to be the most active in the experiments, followed by the monometallic cobalt and molybdenum catalysts, in this order of activity as referred to in the literature. A kinetic study was performed at 10.13 – 101.32 kPa NH3 and at four equidistant temperatures between 437 and 475 °C the data were adjusted to an LHHW-type model, which considered the desorption of nitrogen atoms from the active phase surface as the rate determining step (RDS). The regression analysis were carried out under an integral regime, using a minimization algorithm based on SLSQP. The physical meaning of the parameters adjusted in the kinetic model, such as the RDS rate constant (k₅) and the lumped adsorption constant of the quasi-equilibrated steps (α) was confirmed through their Arrhenius and Van't Hoff-type behavior (R² > 0.98), respectively. From an energetic perspective, the activation energy for cobalt, cobalt-molybdenum, and molybdenum was 115.2, 106.8, and 177.5 kJ mol⁻¹, respectively. With this evidence and considering the volcano shape described by the ammonia decomposition rate in relation to the metal composition ratio, the synergistic behavior of the system is clearly observed. However, since characterizations by XRD and TEM were inconclusive, the formation of intermetallic compounds should be still verified using HRTEM-EDS. From this point onwards, our objective is to incorporate parameters into the kinetic expressions that consider both compositional and structural elements and explore how these can maximize or influence H₂ production.

Keywords: CEDI, hydrogen carrier, LHHW, RDS

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Authors: Samuele Ghignoli, Valentina de Lorenzi, Gianmarco Ferri, Stefano Luin, Francesco Cardarelli

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Insulin and glucagon are the two essential hormones for maintaining proper blood glucose homeostasis, which is disrupted in Diabetes. A constantly growing research interest has been focused on the study of the subcellular structures involved in hormone secretion, namely insulin- and glucagon-containing granules, and on the mechanisms regulating their behaviour. Yet, while several successful attempts were reported describing the dynamic properties of insulin granules, little is known about their counterparts in α cells, the glucagon-containing granules. To fill this gap, we used αTC1 clone 9 cells as a model of α cells and ZIGIR as a fluorescent Zinc chelator for granule labelling. We started by using spatiotemporal fluorescence correlation spectroscopy in the form of imaging-derived mean square displacement (iMSD) analysis. This afforded quantitative information on the average dynamical and structural properties of glucagon granules having insulin granules as a benchmark. Interestingly, the iMSD sensitivity to average granule size allowed us to confirm that glucagon granules are smaller than insulin ones (~1.4 folds, further validated by STORM imaging). To investigate possible heterogeneities in granule dynamic properties, we moved from correlation spectroscopy to single particle tracking (SPT). We developed a MATLAB script to localize and track single granules with high spatial resolution. This enabled us to classify the glucagon granules, based on their dynamic properties, as ‘blocked’ (i.e., trajectories corresponding to immobile granules), ‘confined/diffusive’ (i.e., trajectories corresponding to slowly moving granules in a defined region of the cell), or ‘drifted’ (i.e., trajectories corresponding to fast-moving granules). In cell-culturing control conditions, results show this average distribution: 32.9 ± 9.3% blocked, 59.6 ± 9.3% conf/diff, and 7.4 ± 3.2% drifted. This benchmarking provided us with a foundation for investigating selected experimental conditions of interest, such as the glucagon-granule relationship with the cytoskeleton. For instance, if Nocodazole (10 μM) is used for microtubule depolymerization, the percentage of drifted motion collapses to 3.5 ± 1.7% while immobile granules increase to 56.0 ± 10.7% (remaining 40.4 ± 10.2% of conf/diff). This result confirms the clear link between glucagon-granule motion and cytoskeleton structures, a first step towards understanding the intracellular behaviour of this subcellular compartment. The information collected might now serve to support future investigations on glucagon granules in physiology and disease. Acknowledgment: This work has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 866127, project CAPTUR3D).

Keywords: glucagon granules, single particle tracking, correlation spectroscopy, ZIGIR

Procedia PDF Downloads 67

Authors: Brajendra S. Sengar, Vivek Garg, Gaurav Siddharth, Nisheka Anadkat, Amitesh Kumar, Shaibal Mukherjee

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The optimal band gap (~ 1 to 1.5 eV) and high absorption coefficient ~104 cm⁻¹ has made Cu₂ZnSn(S,Se)₄ (CZTSSe) films as one of the most promising absorber materials in thin-film photovoltaics. Additionally, CZTSSe consists of elements that are abundant and non-toxic, makes it even more favourable. The CZTSSe thin films are grown at 100 to 500ᵒC substrate temperature (Tsub) on Soda lime glass (SLG) substrate by Elettrorava dual ion beam sputtering (DIBS) system by utilizing a target at 2.43x10⁻⁴ mbar working pressure with RF power of 45 W in argon ambient. The chemical composition, depth profiling, structural properties and optical properties of these CZTSSe thin films prepared on SLG were examined by energy dispersive X-ray spectroscopy (EDX, Oxford Instruments), Hiden secondary ion mass spectroscopy (SIMS) workstation with oxygen ion gun of energy up to 5 keV, X-ray diffraction (XRD) (Rigaku Cu Kα radiation, λ=.154nm) and Spectroscopic Ellipsometry (SE, M-2000D from J. A. Woollam Co., Inc). It is observed that from that, the thin films deposited at Tsub=200 and 300°C show Cu-poor and Zn-rich states (i.e., Cu/(Zn + Sn) < 1 and Zn/Sn > 1), which is not the case for films grown at other Tsub. It has been reported that the CZTSSe thin films with the highest efficiency are typically at Cu-poor and Zn-rich states. The values of band gap in the fundamental absorption region of CZTSSe are found to be in the range of 1.23-1.70 eV depending upon the Cu/(Zn+Sn) ratio. It is also observed that there is a decline in optical band gap with the increase in Cu/(Zn+Sn) ratio (evaluated from EDX measurement). Cu-poor films are found to have higher optical band gap than Cu-rich films. The decrease in the band gap with the increase in Cu content in case of CZTSSe films may be attributed to changes in the extent of p-d hybridization between Cu d-levels and (S, Se) p-levels. CZTSSe thin films with Cu/(Zn+Sn) ratio in the range 0.86–1.5 have been successfully deposited using DIBS. Optical band gap of the films is found to vary from 1.23 to 1.70 eV based on Cu/(Zn+Sn) ratio. CZTSe films with Cu/ (Zn+Sn) ratio of .86 are found to have optical band gap close to the ideal band gap (1.49 eV) for highest theoretical conversion efficiency. Thus by tailoring the value of Cu/(Zn+Sn), CZTSSe thin films with the desired band gap could be obtained. Acknowledgment: We are thankful to DIBS, EDX, and XRD facility equipped at Sophisticated Instrument Centre (SIC) at IIT Indore. The authors B. S. S and A. K. acknowledge CSIR, and V. G. acknowledges UGC, India for their fellowships. B. S. S is thankful to DST and IUSSTF for BASE Internship Award. Prof. Shaibal Mukherjee is thankful to DST and IUSSTF for BASE Fellowship and MEITY YFRF award. This work is partially supported by DAE BRNS, DST CERI, and DST-RFBR Project under India-Russia Programme of Cooperation in Science and Technology. We are thankful to Mukul Gupta for SIMS facility equipped at UGC-DAE Indore.

Keywords: CZTSSe, DIBS, EDX, solar cell

Procedia PDF Downloads 220

Authors: Shilpi Bora, Abhirup Chatterjee, Debkumar Chakrabarti

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Organizations of all the sectors around the world are increasingly revisiting their workplace strategies with due concern for women working therein. Limited office space and rigid work arrangements contribute to lesser job satisfaction and greater work impoundments for any organization. Flexible workspace strategies are indispensable to accommodate the progressive rise of modular workstations and involvement of women. Today’s generation of employees deserves malleable office environments with employee-friendly job conditions and strategies. The workplace nowadays stands on rapid organizational changes in progressive and flexible work culture. Occupational well-being practices need to keep pace with the rapid changes in office-based work. Working at the office (workspace) with awkward postures or for long periods can cause pain, discomfort, and injury. The world is stirring towards the era of globalization and progress. The 4000 women police personnel constitute less than one per cent of the total police strength of India. Lots of innovative fields are growing fast, and it is important that we should accommodate women in those arenas. The timeworn trends should be set apart to set out for fresh opportunities and possibilities of development and success through more involvement of women in the workplace. The notion of women policing is gaining position throughout the world, and various countries are putting solemn efforts to mainstream women in policing. As the role of women policing in a society is budding, and thus it is also notable that the accessibility of women at general police stations should be considered. Accordingly, the impact of workspace at police station on the employee productivity has been widely deliberated as a crucial contributor to employee satisfaction leading to better functional motivation. Thus the present research aimed to look into the office workstation design of police station with reference to womanhood specific issues to uplift occupational wellbeing of the policewomen. Personal interview and individual responses collected through administering to a subjective assessment questionnaire on thirty women police as well as to have their views on these issues by purposive non-probability sampling of women police personnel of different ranks posted in Guwahati, Assam, India. Scrutiny of the collected data revealed that office design has a substantial impact on the policewomen job satisfaction in the police station. In this study, the workspace was designed in such a way that the set of factors would impact on the individual to ensure increased productivity. Office design such as furniture, noise, temperature, lighting and spatial arrangement were considered. The primary feature which affected the productivity of policewomen was the furniture used in the workspace, which was found to disturb the everyday and overall productivity of policewomen. Therefore, it was recommended to have proper and adequate ergonomics design intervention to improve the office design for better performance. This type of study is today’s need-of-the-hour to empower women and facilitate their inner talent to come up in service of the nation. The office workspace design also finds critical importance at several other occupations also – where office workstation needs further improvement.

Keywords: office workspace design, policewomen, womanhood concerns at workspace, occupational wellbeing

Procedia PDF Downloads 208

Authors: Milada Krejci, Martin Hill, Vaclav Hosek, Dobroslava Jandova, Jiri Kajzar, Pavel Blaha

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The paper declares effects of exercise intervention of the research project “Basic research of balance changes in seniors”, granted by the Czech Science Foundation. The objective of the presented study is to define predictors, which influence bio-psycho-social consequences and effects of balance ability in senior 65 years old and above. We focused on the Fall-Efficacy Scale changes evaluation in seniors. Comprehensive hypothesis of the project declares, that motion uncertainty (dyskinesia) can negatively affect the well-being of a senior in bio-psycho-social context. In total, random selection and testing of 100 seniors (30 males, 70 females) from Prague and Central Bohemian region was provided. The sample was divided by stratified random selection into experimental and control groups, who underwent input and output testing. For diagnostics the methods of Medical Anamnesis, Functional anthropological examinations, Tinetti Balance Assessment Tool, SF-36 Health Survey, Anamnestic comparative self-assessment scale were used. Intervention method called "Life in Balance" based on yoga techniques was applied in four-week cycle. Results of multivariate regression were verified by repeated measures ANOVA: subject factor, phase of intervention (between-subject factor), body fluid (within-subject factor) and phase of intervention × body fluid interaction). ANOVA was performed with a repetition involving the factors of subjects, experimental/control group, phase of intervention (independent variable), and x phase interaction followed by Bonferroni multiple comparison assays with a test strength of at least 0.8 on the probability level p < 0.05. In the paper results of the first-year investigation of the three years running project are analysed. Results of balance tests confirmed no significant difference between females and males in pre-test. Significant improvements in balance and walking ability were observed in experimental group in females comparing to males (F = 128.4, p < 0.001). In the females control group, there was no significant change in post- test, while in the female experimental group positive changes in posture and spine flexibility in post-tests were found. It seems that females even in senior age react better to incentives of intervention in balance and spine flexibility. On the base of results analyses, we can declare the significant improvement in social balance markers after intervention in the experimental group (F = 10.5, p < 0.001). In average, seniors are used to take four drugs daily. Number of drugs can contribute to allergy symptoms and balance problems. It can be concluded that static balance and walking ability of seniors according Tinetti Balance scale correlate significantly with psychic and social monitored markers.

Keywords: exercises, balance, seniors 65+, health, mental and social balance

Procedia PDF Downloads 104

Authors: Mariana-Dana Damaceanu

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Electrochemical oxidation is one of the most convenient ways to obtain conjugated polymer films as polypyrrole, polyaniline, polythiophene or polycarbazole. The research in the field has been mainly directed to the study of electrical conduction properties of the materials obtained by electropolymerization, often the main reason being their use as electroconducting electrodes, and very little attention has been paid to the morphological and optical quality of the films electrodeposited on flat surfaces. Electropolymerization of the monomer solution was scarcely used in the past to manufacture polymer-based light-emitting diodes (PLED), most probably due to the difficulty of obtaining defectless polymer films with good mechanical and optical properties, or conductive polymers with well controlled molecular weights. Here we report our attempts in using electrochemical deposition as appropriate method for preparing ultrathin films of fluorene-based polymers for PLED applications. The properties of these films were evaluated in terms of structural morphology, optical properties, and electrochemical conduction. Thus, electropolymerization of 4,4'-(9-fluorenylidene)-dianiline was performed in dichloromethane solution, at a concentration of 10-2 M, using 0.1 M tetrabutylammonium tetrafluoroborate as electrolyte salt. The potential was scanned between 0 and 1.3 V on the one hand, and 0 - 2 V on the other hand, when polymer films with different structures and properties were obtained. Indium tin oxide-coated glass substrate of different size was used as working electrode, platinum wire as counter electrode and calomel electrode as reference. For each potential range 100 cycles were recorded at a scan rate of 100 mV/s. The film obtained in the potential range from 0 to 1.3 V, namely poly(FDA-NH), is visible to the naked eye, being light brown, transparent and fluorescent, and displays an amorphous morphology. Instead, the electrogrowth poly(FDA) film in the potential range of 0 - 2 V is yellowish-brown and opaque, presenting a self-assembled structure in aggregates of irregular shape and size. The polymers structure was identified by FTIR spectroscopy, which shows the presence of broad bands specific to a polymer, the band centered at approx. 3443 cm-1 being ascribed to the secondary amine. The two polymer films display two absorption maxima, at 434-436 nm assigned to π-π* transitions of polymers, and another at 832 and 880 nm assigned to polaron transitions. The fluorescence spectra indicated the presence of emission bands in the blue domain, with two peaks at 422 and 488 nm for poly (FDA-NH), and four narrow peaks at 422, 447, 460 and 484 nm for poly(FDA), peaks originating from fluorene-containing segments of varying degrees of conjugation. Poly(FDA-NH) exhibited two oxidation peaks in the anodic region and the HOMO energy value of 5.41 eV, whereas poly(FDA) showed only one oxidation peak and the HOMO level localized at 5.29 eV. The electrochemical data are discussed in close correlation with the proposed chemical structure of the electrogrowth films. Further research will be carried out to study their use and performance in light-emitting devices.

Keywords: electrogrowth polymer films, fluorene, morphology, optical properties

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Authors: Elisa Santana-Monagas, Juan L. Núñez, Jaime León, Samuel Falcón, Celia Fernández, Rocío P. Solís

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Students’ emotional experiences have been a widely discussed theme among researchers, proving a central role on students’ outcomes. Yet, up to now, far too little attention has been paid to teaching practices that negatively relate with students’ negative emotions in the higher education. The present work aims to examine the relationship between teachers’ teaching practices (i.e., students’ evaluations of teaching and autonomy support), the students’ feelings of boredom and agentic engagement and motivation in the higher education context. To do so, the present study incorporates one of the most popular tools in natural processing language to address students’ evaluations of teaching: sentiment analysis. Whereas most research has focused on the creation of SA models and assessing students’ satisfaction regarding teachers and courses to the author’s best knowledge, no research before has included results from SA into an explanatory model. A total of 225 university students (Mean age = 26.16, SD = 7.4, 78.7 % women) participated in the study. Students were enrolled in degree and masters’ studies at the faculty of Education of a public university of Spain. Data was collected using an online questionnaire students could access through a QR code they completed during a teaching period where the assessed teacher was not present. To assess students’ sentiments towards their teachers’ teaching, we asked them the following open-ended question: “If you had to explain a peer who doesn't know your teacher how he or she communicates in class, what would you tell them?”. Sentiment analysis was performed with Microsoft's pre-trained model. For this study, we relied on the probability of the students answer belonging to the negative category. To assess the reliability of the measure, inter-rater agreement between this NLP tool and one of the researchers, who independently coded all answers, was examined. The average pairwise percent agreement and the Cohen’s kappa were calculated with ReCal2. The agreement reached was of 90.8% and Cohen’s kappa .68, both considered satisfactory. To test the hypothesis relations a structural equation model (SEM) was estimated. Results showed that the model fit indices displayed a good fit to the data; χ² (134) = 351.129, p < .001, RMSEA = .07, SRMR = .09, TLI = .91, CFI = .92. Specifically, results show that boredom was negatively predicted by autonomy support practices (β = -.47[-.61, -.33]), whereas for the negative sentiment extracted from SET, this relation was positive (β = .23[.16, .30]). In other words, when students’ opinion towards their instructors’ teaching practices was negative, it was more likely for them to feel bored. Regarding the relations among boredom and student outcomes, results showed a negative predictive value of boredom on students’ motivation to study (β = -.46[-.63, -.29]) and agentic engagement (β = -.24[-.33, -.15]). Altogether, results show a promising future for sentiment analysis techniques in the field of education as they proved the usefulness of this tool when evaluating relations among teaching practices and student outcomes.

Keywords: sentiment analysis, boredom, motivation, agentic engagement

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Authors: Ali Mirtaghavi, Andy Baldwin, Rajendarn Muthuraj, Jack Luo

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Recent advances in biomaterials have led to utilizing biopolymers to develop 3D scaffolds in tissue regeneration. One of the major challenges of designing biomaterials for 3D scaffolds is to mimic the building blocks similar to the extracellular matrix (ECM) of the native tissues. Biopolymer based aerogels obtained by freeze-drying have shown to provide structural similarities to the ECM owing to their 3D format and a highly porous structure with interconnected pores, similar to the ECM. Gelatin (GEL) is known to be a promising biomaterial with inherent regenerative characteristics owing to its chemical similarities to the ECM in native tissue, biocompatibility abundance, cost-effectiveness and accessible functional groups, which makes it facile for chemical modifications with other biomaterials to form biocomposites. Despite such advantages, gelatin offers poor mechanical properties, sensitive enzymatic degradation and high viscosity at room temperature which limits its application and encourages its use to develop biocomposites. Hydrophilic biomass-based cellulose nanofibrous (CNF) has been explored to use as suspension for biocomposite aerogels for the development of 3D porous structures with excellent mechanical properties, biocompatibility and slow enzymatic degradation. In this work, CNF biocomposite aerogels with various ratios of CNF:GEL) (90:10, 70:30 and 50:50) were prepared by freeze-drying technique, and their properties were investigated in terms of physicochemical, mechanical and biological characteristics. Epichlorohydrin (EPH) was used to investigate the effect of chemical crosslinking on the molecular interaction of CNF: GEL, and its effects on physicochemical, mechanical and biological properties of the biocomposite aerogels. Ultimately, chemical crosslinking helped to improve the mechanical resilience of the resulting aerogels. Amongst all the CNF-GEL composites, the crosslinked CNF: GEL (70:30) biocomposite was found to be favourable for cell attachment and viability. It possessed highly porous structure (porosity of ~93%) with pore sizes ranging from 16-110 µm, adequate mechanical properties (compression modulus of ~47 kPa) and optimal biocompatibility both in-vitro and in-vivo, as well as controlled enzymatic biodegradation, high water penetration, which could be considered a suitable option for wound healing application. In-vivo experiments showed improvement on inflammation and foreign giant body cell reaction for the crosslinked CNF: GEL (70:30) compared to the other samples. This could be due to the superior interaction of CNF with gelatin through chemical crosslinking, resulting in more optimal in-vivo improvement. In-vitro cell culture investigation on human dermal fibroblasts showed satisfactory 3D cell attachment over time. Overall, it has been observed that the developed CNF: GEL aerogel can be considered as a potential scaffold for soft tissue regeneration application.

Keywords: 3D scaffolds, aerogels, Biocomposites , tissue engineering

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Authors: S. B. R. Slagmulder

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Monitoring inspiratory effort and dynamic lung stress in patients on pressure support ventilation in the ICU is important for protecting against self inflicted lung injury (P-SILI) and diaphragm dysfunction. Strategies to address the detrimental effects of respiratory drive and effort can lead to improved patient outcomes. Two non-invasive estimation methods, occlusion pressure (Pocc) and P0.1, have been proposed for achieving lung and diaphragm protective ventilation. However, their relationship and interpretation in neuro ICU patients is not well understood. P0.1 is the airway pressure measured during a 100-millisecond occlusion of the inspiratory port. It reflects the neural drive from the respiratory centers to the diaphragm and respiratory muscles, indicating the patient's respiratory drive during the initiation of each breath. Occlusion pressure, measured during a brief inspiratory pause against a closed airway, provides information about the inspiratory muscles' strength and the system's total resistance and compliance. Research Objective: Understanding the relationship between Pocc and P0.1 in brain-injured patients can provide insights into the interpretation of these values in pressure support ventilation. This knowledge can contribute to determining extubation readiness and optimizing ventilation strategies to improve patient outcomes. The central goal is to asses a study protocol for determining the relationship between Pocc and P0.1 in brain-injured patients on pressure support ventilation and their ability to predict successful extubation. Additionally, comparing these values between brain-damaged and non-brain-damaged patients may provide valuable insights. Key Areas of Inquiry: 1. How do Pocc and P0.1 values correlate within brain injury patients undergoing pressure support ventilation? 2. To what extent can Pocc and P0.1 values serve as predictive indicators for successful extubation in patients with brain injuries? 3. What differentiates the Pocc and P0.1 values between patients with brain injuries and those without? Methodology: P0.1 and occlusion pressures are standard measurements for pressure support ventilation patients, taken by attending doctors as per protocol. We utilize electronic patient records for existing data. Unpaired T-test will be conducted to compare P0.1 and Pocc values between both study groups. Associations between P0.1 and Pocc and other study variables, such as extubation, will be explored with simple regression and correlation analysis. Depending on how the data evolve, subgroup analysis will be performed for patients with and without extubation failure. Results: While it is anticipated that neuro patients may exhibit high respiratory drive, the linkage between such elevation, quantified by P0.1, and successful extubation remains unknown The analysis will focus on determining the ability of these values to predict successful extubation and their potential impact on ventilation strategies. Conclusion: Further research is pending to fully understand the potential of these indices and their impact on mechanical ventilation in different patient populations and clinical scenarios. Understanding these relationships can aid in determining extubation readiness and tailoring ventilation strategies to improve patient outcomes in this specific patient population. Additionally, it is vital to account for the influence of sedatives, neurological scores, and BMI on respiratory drive and occlusion pressures to ensure a comprehensive analysis.

Keywords: brain damage, diaphragm dysfunction, occlusion pressure, p0.1, respiratory drive

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

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

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

Procedia PDF Downloads 173