Search results for: healthy/functional foods
4695 Factors Affecting Physical Activity among University Students of Different Fields of Study
Authors: Robert Dutkiewicz, Monika Szpringer, Mariola Wojciechowska
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Physical activity is one of the factors greatly influencing healthy lifestyle. The recent research into physical activity of the Polish society reveals that contribution of physical culture to healthy lifestyle is insufficient. Students, regardless of age, spend most of free-time in front of a TV or computer. The research attempted to identify the level of physical activity and healthy lifestyle among students of medical sciences and other students doing their teaching degrees. The findings of physical activity research conducted in 2014, which covered 364 students of medical sciences and future teachers from the University of Jan Kochanowski in Kielce were analysed. The research involved the method of diagnostic survey based on a questionnaire. It attempted to establish to what extent such factors as the field of studies, the place of residence and BMI affect students’ physical activity. Empirical material was analysed by means of SPSS/PC, the leading statistical software. The field of study significantly influences physical activity of the respondents. The students of physiotherapy and public health tend to be more physically active than students of biology and geography: 46.8% students of geography and 51.8 % biology students seldom take up physical activity. Obesity and overweight are currently serious problems of university students: 6.6% of them are obese and 19% overweight. It is alarming that these students are not willing to find ways to be more physically active. Most of the obese and overweight respondents study biology or geography and live in a rural area. Unequal chances in terms of youth physical culture are determined by the differences between rural and urban environments. Young people living in rural areas are less physically active, particularly in terms of the frequency and the amount of time devoted to physical activity. This is caused by poor infrastructure to perform physical activity, the lack of or limited number of sports clubs and centres. It is thought-provoking that most of the students claim that they do not have enough time to do sports or other activities, but at the same time they spend a lot of time at a computer or watching TV.Keywords: BMI, healthy lifestyle, sports activity, students
Procedia PDF Downloads 4994694 Enhancing Neural Connections through Music and tDCS: Insights from an fNIRS Study
Authors: Dileep G., Akash Singh, Dalchand Ahirwar, Arkadeep Ghosh, Ashutosh Purohit, Gaurav Guleria, Kshatriya Om Prashant, Pushkar Patel, Saksham Kumar, Vanshaj Nathani, Vikas Dangi, Shubhajit Roy Chowdhury, Varun Dutt
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Transcranial direct current stimulation (tDCS) has shown promise as a novel approach to enhance cognitive performance and provide therapeutic benefits for various brain disorders. However, the exact underlying brain mechanisms are not fully understood. We conducted a study to examine the brain's functional changes when subjected to simultaneous tDCS and music (Indian classical raga). During the study, participants in the experimental group underwent a 20-minute session of tDCS at two mA while listening to music (raga) for a duration of seven days. In contrast, the control group received a sham stimulation for two minutes at two mA over the same seven-day period. The objective was to examine whether repetitive tDCS could lead to the formation of additional functional connections between the medial prefrontal cortex (the stimulated area) and the auditory cortex in comparison to a sham stimulation group. In this study, 26 participants (5 female) underwent pre- and post-intervention scans, where changes were compared after one week of either tDCS or sham stimulation in conjunction with music. The study revealed significant effects of tDCS on functional connectivity between the stimulated area and the auditory cortex. The combination of tDCS applied over the mPFC and music resulted in newly formed connections. Based on our findings, it can be inferred that applying anodal tDCS over the mPFC enhances functional connectivity between the stimulated area and the auditory cortex when compared to the effects observed with sham stimulation.Keywords: fNIRS, tDCS, neuroplasticity, music
Procedia PDF Downloads 714693 Improving Oxidative Stability of Encapsulated Krill and Black Cumin Oils and its Application in Functional Yogurt
Authors: Tamer El-Messery, Beraat Ozcelik
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This study aimed to produce functional yogurt supplemented with microencapsulated krill oil as a source of omega 3, which is known, to maintain the normal brain function, reduce the risk of cancer, and preventing cardiovascular disease. Krill oil was mixed with black cumin oil (1:1) in order to increase its oxidative stability. β-caroteine (10 mg/100 ml) was used as a standard antioxidant. Maltodextrin (MD) was mixed with whey protein concentrate (WPC) and gum Arabic (GA) at the ratio of 8:2:0.5 ratios and used for microencapsulation of single or mixed oils. The microcapsules were dried by freeze and spray drying in order to maximize encapsulation efficiency and minimize lipid oxidation. The feed emulsions used for particle production were characterized for stability, viscosity and particle size, zeta potential, and oxidative stability. The oxidative stability for mixed krill oil and black cumin oil was the highest. The highest encapsulation efficiency was obtained using spray drying, which also showed the highest oxidative stability. The addition of encapsulated krill and black cumin oils (1:1) powder in yogurt manufacture reduced slightly effects on the development of acidity, textural parameters, and water holding capacity of yogurt as compared to control.Keywords: Krill oil, black cumin oil, micro-encapsulation, oxidative stability, functional yogurt
Procedia PDF Downloads 1074692 DFT Study of Hoogsteen-Type Base Pairs
Authors: N. Amraoui, D. Hammoutene
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We have performed a theoretical study using dispersion-corrected Density Functional Methods to evaluate a variety of artificial nucleobases as candidates for metal-mediated Hoogsteen-type base pairs. We focus on A-M-T Hoogsteen-type base pair with M=Co(II), Ru(I), Ni(I). All calculations are performed using (ADF 09) program. Metal-mediated Hoogsteen-type base pairs are studied as drug candidates, their geometry optimizations are performed at ZORA/TZ2P/BLYP-D level. The molecular geometries and different energies as total energies, coordination energies, Pauli interactions, orbital interactions and electrostatic energies are determined.Keywords: chemistry, biology, density functional method, orbital interactions
Procedia PDF Downloads 2844691 Systematic Review of Dietary Fiber Characteristics Relevant to Appetite and Energy Intake Outcomes in Clinical Intervention Trials of Healthy Humans
Authors: K. S. Poutanen, P. Dussort, A. Erkner, S. Fiszman, K. Karnik, M. Kristensen, C. F. M. Marsaux, S. Miquel-Kergoat, S. Pentikäinen, P. Putz, R. E. Steinert, J. Slavin, D. J. Mela
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Dietary fiber (DF) intake has been associated with lower body weight or less weight gain. These effects are generally attributed to putative effects of DF on appetite. Many intervention studies have tested the effect of DFs on appetite-related measures, with inconsistent results. However, DF includes a wide category of different compounds with diverse chemical and physical characteristics, and correspondingly diverse effects in human digestion. Thus, inconsistent results between DF consumption and appetite are not surprising. The specific contribution of different compounds with varying physico-chemical properties to appetite control and the mediating mechanisms are not well characterized. This systematic review aimed to assess the influence of specific DF characteristics, including viscosity, gel forming capacity, fermentability, and molecular weight, on appetite-related outcomes in healthy humans. Medline and FSTA databases were searched for controlled human intervention trials, testing the effects of well-characterized DFs on subjective satiety/appetite or energy intake outcomes. Studies were included only if they reported: 1) fiber name and origin, and 2) data on viscosity, gelling properties, fermentability, or molecular weight of the DF materials tested. The search generated 3001 unique records, 322 of which were selected for further consideration from title and abstract screening. Of these, 149 were excluded due to insufficient fiber characterization and 124 for other reasons (not original article, not randomized controlled trial, or no appetite related outcome), leaving 49 papers meeting all the inclusion criteria, most of which reported results from acute testing (<1 day). The eligible 49 papers described 90 comparisons of DFs in foods, beverages or supplements. DF-containing material of interest was efficacious for at least one appetite-related outcome in 51/90 comparisons. Gel-forming DF sources were most consistently efficacious but there were no clear associations between viscosity, MW or fermentability and appetite-related outcomes. A considerable number of papers had to be excluded from the review due to shortcomings in fiber characterization. To build understanding about the impact of DF on satiety/appetite specifically there should be clear hypotheses about the mechanisms behind the proposed beneficial effect of DF material on appetite, and sufficient data about the DF properties relevant for the hypothesized mechanisms to justify clinical testing. The hypothesized mechanisms should also guide the decision about relevant duration of exposure in studies, i.e. are the effects expected to occur during acute time frame (related to stomach emptying, digestion rate, etc.) or develop from sustained exposure (gut fermentation mediated mechanisms). More consistent measurement methods and reporting of fiber specifications and characterization are needed to establish reliable structure-function relationships for DF and health outcomes.Keywords: appetite, dietary fiber, physico-chemical properties, satiety
Procedia PDF Downloads 2354690 Method Development for the Determination of Gamma-Aminobutyric Acid in Rice Products by Lc-Ms-Ms
Authors: Cher Rong Matthew Kong, Edmund Tian, Seng Poon Ong, Chee Sian Gan
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Gamma-aminobutyric acid (GABA) is a non-protein amino acid that is a functional constituent of certain rice varieties. When consumed, it decreases blood pressure and reduces the risk of hypertension-related diseases. This has led to more research dedicated towards the development of functional food products (e.g. germinated brown rice) with enhanced GABA content, and the development of these functional food products has led to increased demand for instrument-based methods that can efficiently and effectively determine GABA content. Current analytical methods require analyte derivatisation, and have significant disadvantages such as being labour intensive and time-consuming, and being subject to analyte loss due to the increased complexity of the sample preparation process. To address this, an LC-MS-MS method for the determination of GABA in rice products has been developed and validated. This developed method involves a relatively simple sample preparation process before analysis using HILIC LC-MS-MS. This method eliminates the need for derivatisation, thereby significantly reducing the labour and time associated with such an analysis. Using LC-MS-MS also allows for better differentiation of GABA from any potential co-eluting compounds in the sample matrix. Results obtained from the developed method demonstrated high linearity, accuracy, and precision for the determination of GABA (1ng/L to 8ng/L) in a variety of brown rice products. The method can significantly simplify sample preparation steps, improve the accuracy of quantitation, and increase the throughput of analyses, thereby providing a quick but effective alternative to established instrumental analysis methods for GABA in rice.Keywords: functional food, gamma-aminobutyric acid, germinated brown rice, method development
Procedia PDF Downloads 2684689 Unlocking the Potential of Neglected Cereal Resources Waste: Exploring Functional Properties of Algerian Pearl Millet Starch via Wet Milling and Ultrasound Techniques
Authors: Sarra Bouhallel, Sara Legbedj, Rima Messaoud, Sofia Saffarbatti
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In the context of global waste management and sustainable resource utilization, millets emerge as a vital yet underutilized cereal resource. Despite their exceptional nutritional profile and resilience to harsh environmental conditions, their potential remains largely untapped. This study aims to contribute to the valorization of seven Algerian pearl millet landraces (Pennisetum glaucum (L.) R. Br) from the southern region by focusing on the characterization of their starches. Utilizing both conventional wet milling, incorporating sodium azide as a microbial growth inhibitor, and a novel green technology—Ultrasound-assisted isolation, we explore avenues for enhancing the functional properties of these starches. Analysis of key functional properties such as swelling power and water solubility index reveals significant enhancements, particularly during heat treatment near the gelatinization temperature [70 - 80 °C]. Furthermore, our investigation into the influence of pre-treatment methods on isolated starches highlights the potential of Ultrasound-assisted isolation in reducing absorbency and water solubility compared to conventional methods. Through rigorous data analysis using SPSS software (Version 23), we ascertain the efficiency of Ultrasound-assisted isolation, underscoring its promising role in the valorization of pearl millet waste. This research not only sheds light on the functional properties of pearl millet starch but also underscores the imperative of sustainable waste management in harnessing the full potential of underutilized cereal resources.Keywords: isolation, solubility, starch, swelling, ultrasound
Procedia PDF Downloads 654688 Carbon Blacks: A Broad Type of Carbon Materials with Different Electrocatalytic Activity to Produce H₂O₂
Authors: Alvaro Ramírez, Martín Muñoz-Morales, Ester López- Fernández, Javier Llanos, C. Ania
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Carbon blacks are value-added materials typically produced through the incomplete combustion or thermal decomposition of hydrocarbons. Traditionally, they have been used as catalysts in many different applications, but in the last decade, their potential in green chemistry has gained significant attention. Among them, the electrochemical production of H₂O₂ has attracted interest because of their properties as high oxidant capacity or their industrial interest as a bleaching agent. Carbon blacks are commonly used in this application in a catalytic ink that is drop-casted on supporting electrodes and acts as catalysts for the electrochemical production of H₂O₂ through oxygen reduction reaction (ORR). However, the different structural and electrochemical behaviors of each type of carbon black influence their applications. In this line, the term ‘carbon black’, has to be considered as a generic name that does not guarantee any physicochemical properties if any further description is mentioned. In fact, different specific surface area (SSA), surface functional groups, porous structure, and electro catalysts effect seem very important for electrochemical applications, and considerable differences were found during the analysis of four types of carbon blacks. Thus, the aim of this work is to evaluate the influence of SSA, porous structure, oxygen functional groups, and structural defects to differentiate among these carbon blacks (e.g. Vulcan XC72, Superior Graphite Co, Printex XE2, and Prolabo) for H₂O₂ production via ORR, using carbon paper as electrode support with improved selectivity and efficiency. Results indicate that the number and size of pores, along with surface functional groups, are key parameters that significantly affect the overall process efficiency.Keywords: carbon blacks, oxygen reduction reaction, hydrogen peroxide, porosity, surface functional groups
Procedia PDF Downloads 444687 Nutritional Potential and Functionality of Whey Powder Influenced by Different Processing Temperature and Storage
Authors: Zarmina Gillani, Nuzhat Huma, Aysha Sameen, Mulazim Hussain Bukhari
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Whey is an excellent food ingredient owing to its high nutritive value and its functional properties. However, composition of whey varies depending on composition of milk, processing conditions, processing method, and its whey protein content. The aim of this study was to prepare a whey powder from raw whey and to determine the influence of different processing temperatures (160 and 180 °C) on the physicochemical, functional properties during storage of 180 days and on whey protein denaturation. Results have shown that temperature significantly (P < 0.05) affects the pH, acidity, non-protein nitrogen (NPN), protein total soluble solids, fat and lactose contents. Significantly (p < 0.05) higher foaming capacity (FC), foam stability (FS), whey protein nitrogen index (WPNI), and a lower turbidity and solubility index (SI) were observed in whey powder processed at 160 °C compared to whey powder processed at 180 °C. During storage of 180 days, slow but progressive changes were noticed on the physicochemical and functional properties of whey powder. Reverse phase-HPLC analysis revealed a significant (P < 0.05) effect of temperature on whey protein contents. Denaturation of β-Lactoglobulin is followed by α-lacalbumin, casein glycomacropeptide (CMP/GMP), and bovine serum albumin (BSA).Keywords: whey powder, temperature, denaturation, reverse phase, HPLC
Procedia PDF Downloads 2994686 First Principle study of Electronic Structure of Silicene Doped with Galium
Authors: Mauludi Ariesto Pamungkas, Wafa Maftuhin
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Gallium with three outer electrons commonly are used as dopants of silicon to make it P type and N type semiconductor respectively. Silicene, one-atom-thick silicon layer is one of emerging two dimension materials after the success of graphene. The effects of Gallium doping on electronic structure of silicine are investigated by using first principle calculation based on Density Functional Theory (DFT) calculation and norm conserving pseudopotential method implemented in ABINIT code. Bandstructure of Pristine silicene is similar to that of graphene. Effect of Ga doping on bandstructure of silicene depend on the position of Ga adatom on siliceneKeywords: silicene, effects of Gallium doping, Density Functional Theory (DFT), graphene
Procedia PDF Downloads 4334685 C-eXpress: A Web-Based Analysis Platform for Comparative Functional Genomics and Proteomics in Human Cancer Cell Line, NCI-60 as an Example
Authors: Chi-Ching Lee, Po-Jung Huang, Kuo-Yang Huang, Petrus Tang
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Background: Recent advances in high-throughput research technologies such as new-generation sequencing and multi-dimensional liquid chromatography makes it possible to dissect the complete transcriptome and proteome in a single run for the first time. However, it is almost impossible for many laboratories to handle and analysis these “BIG” data without the support from a bioinformatics team. We aimed to provide a web-based analysis platform for users with only limited knowledge on bio-computing to study the functional genomics and proteomics. Method: We use NCI-60 as an example dataset to demonstrate the power of the web-based analysis platform and data delivering system: C-eXpress takes a simple text file that contain the standard NCBI gene or protein ID and expression levels (rpkm or fold) as input file to generate a distribution map of gene/protein expression levels in a heatmap diagram organized by color gradients. The diagram is hyper-linked to a dynamic html table that allows the users to filter the datasets based on various gene features. A dynamic summary chart is generated automatically after each filtering process. Results: We implemented an integrated database that contain pre-defined annotations such as gene/protein properties (ID, name, length, MW, pI); pathways based on KEGG and GO biological process; subcellular localization based on GO cellular component; functional classification based on GO molecular function, kinase, peptidase and transporter. Multiple ways of sorting of column and rows is also provided for comparative analysis and visualization of multiple samples.Keywords: cancer, visualization, database, functional annotation
Procedia PDF Downloads 6184684 Alterations of Malondialdehyde and Heat Shock Protein-27 in Sheep with Naturally Infected Liver Cystic Echinococcosis
Authors: K. Azimzadeh, S. Rasouli
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The present study investigates whether malondialdehyde (MDA) and heat shock protein-27 (HSP-27) are altered in sheep with cystic echinococcosis (CE). For this purpose, forty parasitized and thirty healthy sheep were selected based on severe cystic form observation in liver and lack of blood parasite along with no cystic conformation in carcass respectively. The results revealed a significant decrease (p<0.01) in albumin (Alb) and total plasma protein (TPP) and a significant increase (p<0.01) in HSP-27, MDA, total bilirubin and unconjugated bilirubin in the infected group compared with healthy ones.The results indicate low levels of TPP and Alb reveal liver damage in suffered sheep and MDA elevation demonstrates oxidative stress in infected group. In addition, HSP-27 enhancement may attribute to disease-induced stress conditions.Keywords: malondialdehyde, heat shock protein-27, Echinococcosis, blood parasites
Procedia PDF Downloads 6084683 Effect of Retained Posterior Horn of Medial Meniscus on Functional Outcome of ACL Reconstructed Knees
Authors: Kevin Syam, Devendra K. Chauhan, Mandeep Singh Dhillon
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Background: The posterior horn of medial meniscus (PHMM) is a secondary stabilizer against anterior translation of tibia. Cadaveric studies have revealed increased strain on the ACL graft and greater instrumented laxity in Posterior horn deficient knees. Clinical studies have shown higher prevalence of radiological OA after ACL reconstruction combined with menisectomy. However, functional outcomes in ACL reconstructed knee in the absence of Posterior horn is less discussed, and specific role of posterior horn is ill-documented. This study evaluated functional and radiological outcomes in posterior horn preserved and posterior horn sacrificed ACL reconstructed knees. Materials: Of the 457 patients who had ACL reconstruction done over a 6 year period, 77 cases with minimum follow up of 18 months were included in the study after strict exclusion criteria (associated lateral meniscus injury, other ligamentous injuries, significant cartilage degeneration, repeat injury and contralateral knee injuries were excluded). 41 patients with intact menisci were compared with 36 patients with absent posterior horn of medial meniscus. Radiological and clinical tests for instability were conducted, and knees were evaluated using subjective International Knee Documentation Committee (IKDC) score and the Orthopadische Arbeitsgruppe Knie score (OAK). Results: We found a trend towards significantly better overall outcome (OAK) in cases with intact PHMM at average follow-up of 43.03 months (p value 0.082). Cases with intact PHMM had significantly better objective stability (p value 0.004). No significant differences were noted in the subjective IKDC score (p value 0.526) and the functional OAK outcome (category D) (p value 0.363). More cases with absent posterior horn had evidence of radiological OA (p value 0.022) even at mid-term follow-up. Conclusion: Even though the overall OAK and subjective IKDC scores did not show significant difference between the two subsets, the poorer outcomes in terms of objective stability and radiological OA noted in the absence of PHMM, indicates the importance of preserving this important part of the meniscus.Keywords: ACL, functional outcome, knee, posterior of medial meniscus
Procedia PDF Downloads 3594682 Correlation of Strength and Change in the Thickness of Back Extensor Muscles during Maximal Isometric Contraction in Healthy and Osteoporotic Postmenopausal Women
Authors: Mohammad Jan-Nataj Zeinab, Kahrizi Sedighe, Bayat Noshin, Giti Torkaman
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According to the importance of the back extensor muscle strength in postmenopausal women, this study aimed to determine the relationship between strength and changes in the thickness of back extensor muscles during isometric contraction in healthy and osteoporotic postmenopausal women. Strength and thickness of the muscles of 42 postmenopausal women were measured respectively, using a handheld dynamometer and ultrasonography. Also, the Pearson correlation coefficient was used to analyze the relationship between the strength and thickness. The results indicated a high reproducibility dynamometer test and ultrasonography. The decrease of strength in people with osteoporosis, occurred more through changes in muscle structure such as reducing the number and size of muscle fibers than changes in the nervous system part.Keywords: back extensor muscles, strength, thickness, osteoporosis
Procedia PDF Downloads 2634681 Analyze the Effect of TETRA, Terrestrial Trunked Radio, Signal on the Health of People Working in the Gas Refinery
Authors: Mohammad Bagher Heidari, Hefzollah Mohammadian
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TETRA (Terrestrial Trunked Radio) is a digital radio communication standard, which has been implemented in several different parts of the gas refinery ninth (phase 12th) by South Pars Gas Complex. Studies on possible impacts on the users' health considering different exposure conditions are missing. Objectives: To investigate possible acute effects of electromagnetic fields (EMF) of two different levels of TETRA hand-held transmitter signals on cognitive function and well-being in healthy young males. Methods: In the present double-blind cross-over study possible effects of short-term (2.5 h) EMF exposure of handset-like signals of TETRA (450 - 470 MHz) were studied in 30 healthy male participants (mean ± SD: 25.4 ±2.6 years). Individuals were tested on nine study days, on which they were exposed to three different exposure conditions (Sham, TETRA 1.5 W/kg and TETRA 10.0 W/kg) in a randomly assigned and balanced order. Participants were tested in the afternoon at a fixed timeframe. Results: Attention remained unchanged in two out of three tasks. In the working memory, significant changes were observed in two out of four subtasks. Significant results were found in 5 out of 35 tested parameters, four of them led to an improvement in performance. Mood, well-being and subjective somatic complaints were not affected by TETRA exposure. Conclusions: The results of the present study do not indicate a negative impact of a short-term EMF- effect of TETRA on cognitive function and well-being in healthy young men.Keywords: TETRA (terrestrial trunked radio), electromagnetic fields (EMF), mobile telecommunication health research (MTHR), antenna
Procedia PDF Downloads 2974680 Effect of High Intensity Interval Training and Moderate Interval Continuous Training on Cardiovascular Endurance In young Healthy Female
Authors: Sidra Majeed, Irum Ali, Aroosa Ishfaq, Munazzah Parveen
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Objectives: The objective is to compare the effects of high-intensity interval training VS moderate moderate-intensity continuous training on cardiovascular endurance in young healthy females. Method: 30 young, healthy females were collected and randomly assigned into two training groups, HIIT and MICT, each group having a sample size of (n=15). There will be three parameters to be tested, including (VO2max, Resting heart rate, and Rate perceived exertion). Each group will be tested at three different times, e.g. (at Baseline measurement, after two weeks and after four weeks). For the first two weeks, the HIIT group has to perform at 70%HRR and for the third and fourth weeks, at 75%HRR for two minutes, followed by an active resting interval at 30%HRR for two minutes (1:1) with warm-up and cool-down period (2 minutes each period ) on the treadmill. For the first two weeks, the MICT group has to perform at 40%HRR and for the third and fourth weeks at 50% HRR for fifteen minutes continuously on the treadmill, including warm up and cool down period (2 minutes each period). Result: The final assessment of HIIT and MICT groups had shown p values for VO2max (p=.000), RHR (p=.323) and for RPE (p=.085). These values indicating significant improvement in these three parameters in both groups. Conclusion: This study showed that there were significant improvements in both groups but there were more improvements in VO2max in HIIT group so, it is proved that HIIT is more beneficial than MICT in improving cardiovascular endurance.Keywords: HIIT, MICT, RPE, RHR
Procedia PDF Downloads 454679 Interval Functional Electrical Stimulation Cycling and Nutritional Counseling Improves Lean Mass to Fat Mass Ratio and Decreases Cardiometabolic Disease Risk in Individuals with Spinal Cord Injury
Authors: David Dolbow, Daniel Credeur, Mujtaba Rahimi, Dobrivoje Stokic, Jennifer Lemacks, Andrew Courtner
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Introduction: Obesity is at epidemic proportions in the spinal cord injury (SCI) population (66-75%), as individuals who suffer from paralysis undergo a dramatic decrease in muscle mass and a dramatic increase in adipose deposition. Obesity is a major public health concern which includes a doubling of the risk of heart disease, stroke and type II diabetes mellitus. It has been demonstrated that physical activity, and especially HIIT, can promote a healthy body composition and decrease the risk cardiometabolic disease in the able-bodied population. However, SCI typically limits voluntary exercise to the arms, but a high prevalence of shoulder pain in persons with chronic SCI (60-90%) can cause increased arm exercise to be problematic. Functional electrical stimulation (FES) cycling has proven to be a safe and effective way to exercise paralyzed leg muscles in clinical and home settings, saving the often overworked arms. Yet, HIIT-FES cycling had not been investigated prior to the current study. The purpose of this study was to investigate the body composition changes with combined HIIT-FES cycling and nutritional counseling on individuals with SCI. Design: A matched (level of injury, time since injury, body mass index) and controlled trail. Setting: University exercise performance laboratory. Subjects: Ten individuals with chronic SCI (C5-T9) ASIA impairment classification (A & B) were divided into the treatment group (n=5) for 30 minutes of HIIT-FES cycling 3 times per week for 8 weeks and nutritional counseling over the phone for 30 minutes once per week for 8 weeks and the control group (n=5) who received nutritional counseling only. Results: There was a statistically significant difference between the HIIT-FES group and the control group in mean body fat percentage change (-1.14 to +0.24) respectively, p = .030). There was also a statistically significant difference between the HIIT-FES and control groups in mean change in legs lean mass (+0.78 kg to -1.5 kg) respectively, p = 0.004. There was a nominal decrease in weight, BMI, total fat mass and a nominal increase in total lean mass for the HIIT-FES group over the control group. However, these changes were not found to be statistically significant. Additionally, there was a nominal decrease in the mean blood glucose levels for both groups 101.8 to 97.8 mg/dl for the HIIT-FES group and 94.6 to 93 mg/dl for the Nutrition only group, however, neither were found to be statistically significant. Conclusion: HIIT-FES cycling combined with nutritional counseling can provide healthful body composition changes including decreased body fat percentage in just 8 weeks. Future study recommendations include a greater number of participants, a primer electrical stimulation exercise program to better ready participants for HIIT-FES cycling and a greater volume of training above 30 minutes, 3 times per week for 8 weeks.Keywords: body composition, functional electrical stimulation cycling, high-intensity interval training, spinal cord injury
Procedia PDF Downloads 1164678 Functional Analysis of Barriers in Disability Care Research: An Integrated Developmental Approach
Authors: Asma Batool
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Immigrant families raising a child with developmental disabilities in Canada encounter many challenges during the process of disability care. Starting from the early screening of their child for diagnosis followed by challenges associated with treatment, access and service utilization. A substantial amount of research focuses on identifying barriers. However, the functional aspects of barriers in terms of their potential influences on parents and children with disabilities are unexplored yet. This paper presents functional analysis of barriers in disability care research by adopting a method of integrated approach. Juxtaposition of two developmental approaches, Bronfenbrenner’s ecological model and parents ‘transformational process model is generating multiple hypotheses to be considered while empirically investigating causal relationships and mediating or moderating factors among various variables related with disability care research. This functional analysis suggests that barriers have negative impacts on the physical and emotional development of children with disabilities as well as on the overall quality of family life (QOFL). While, barriers have facilitating impacts on parents, alternatively, the process of transformation in parents expedite after experiencing barriers. Consequently, parents reconstruct their philosophy of life and experience irreversible but continuous developmental change in terms of transformations simultaneously with their developing child and may buffer the expected negative impacts of barriers on disabled child and QOFL. Overall, this paper is suggesting implications for future research and parents’ transformations are suggesting potential pathways to minimize the negative influences of barriers that parents experience during disability care, hence improving satisfaction in QOFL in general.Keywords: barriers in disability care, developmental disabilities, parents’ transformations, quality of family life
Procedia PDF Downloads 4054677 Physicochemical and Functional Characteristics of Hemp Protein Isolate
Authors: El-Sohaimy Sobhy A., Androsova Natalia, Toshev Abuvali Djabarovec
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The conditions of the isolation of proteins from the hemp seeds were optimized in the current work. Moreover, the physicochemical and functional properties of hemp protein isolate were evaluated for its potential application in food manufacturing. The elastin protein is the most predominant protein in the protein profile with a molecular weight of 58.1 KDa, besides albumin, with a molecular weight of 31.5 KDa. The FTIR spectrum detected the absorption peaks of the amide I in 1750 and 1600 cm⁻¹, which pointed to C=O stretching while N-H was stretching at 1650-1580 cm⁻¹. The peak at 3250 was related to N-H stretching of primary aliphatic amine (3400-3300 cm⁻¹), and the N-H stretching for secondary (II) amine appeared at 3350-3310 cm⁻¹. Hemp protein isolate (HPI) was showed high content of arginine (15.52 g/100 g), phenylalanine+tyrosine (9.63 g/100 g), methionine + cysteine (5.49 g/100 g), leucine + isoleucine (5.21 g/100 g) and valine (4.53 g/100 g). It contains a moderate level of threonine (3.29 g/100 g) and lysine (2.50 g/100 g), with the limiting amino acid being a tryptophan (0.22 g/100 g HPI). HPI showed high water-holding capacity (4.5 ± 2.95 ml/g protein) and oil holding capacity (2.33 ± 1.88 ml/g) values. The foaming capacity of HPI was increased with increasing the pH values to reach the maximum value at pH 11 (67.23±3.20 %). The highest emulsion ability index of HPI was noted at pH 9 (91.3±2.57 m2/g) with low stability (19.15±2.03).Keywords: Cannabis sativa ssp., protein isolate, isolation conditions, amino acid composition, chemical properties, functional properties
Procedia PDF Downloads 1804676 Accessibility Analysis of Urban Green Space in Zadar Settlement, Croatia
Authors: Silvija Šiljeg, Ivan Marić, Ante Šiljeg
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The accessibility of urban green spaces (UGS) is an integral element in the quality of life. Due to rapid urbanization, UGS studies have become a key element in urban planning. The potential benefits of space for its inhabitants are frequently analysed. A functional transport network system and the optimal spatial distribution of urban green surfaces are the prerequisites for maintaining the environmental equilibrium of the urban landscape. An accessibility analysis was conducted as part of the Urban Green Belts Project (UGB). The development of a GIS database for Zadar was the first step in generating the UGS accessibility indicator. Data were collected using the supervised classification method of multispectral LANDSAT images and manual vectorization of digital orthophoto images (DOF). An analysis of UGS accessibility according to the ANGst standard was conducted in the first phase of research. The accessibility indicator was generated on the basis of seven objective measurements, which included average UGS surface per capita and accessibility according to six functional levels of green surfaces. The generated indicator was compared with subjective measurements obtained by conducting a survey (718 respondents) within statistical units. The collected data reflected individual assessments and subjective evaluations of UGS accessibility. This study highlighted the importance of using objective and subjective measures in the process of understanding the accessibility of urban green surfaces. It may be concluded that when evaluating UGS accessibility, residents emphasize the immediate residential environment, ignoring higher UGS functional levels. It was also concluded that large areas of UGS within a city do not necessarily generate similar satisfaction with accessibility. The heterogeneity of output results may serve as guidelines for the further development of a functional UGS city network.Keywords: urban green spaces (UGS), accessibility indicator, subjective and objective measurements, Zadar
Procedia PDF Downloads 2594675 Enhancing Fault Detection in Rotating Machinery Using Wiener-CNN Method
Authors: Mohamad R. Moshtagh, Ahmad Bagheri
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Accurate fault detection in rotating machinery is of utmost importance to ensure optimal performance and prevent costly downtime in industrial applications. This study presents a robust fault detection system based on vibration data collected from rotating gears under various operating conditions. The considered scenarios include: (1) both gears being healthy, (2) one healthy gear and one faulty gear, and (3) introducing an imbalanced condition to a healthy gear. Vibration data was acquired using a Hentek 1008 device and stored in a CSV file. Python code implemented in the Spider environment was used for data preprocessing and analysis. Winner features were extracted using the Wiener feature selection method. These features were then employed in multiple machine learning algorithms, including Convolutional Neural Networks (CNN), Multilayer Perceptron (MLP), K-Nearest Neighbors (KNN), and Random Forest, to evaluate their performance in detecting and classifying faults in both the training and validation datasets. The comparative analysis of the methods revealed the superior performance of the Wiener-CNN approach. The Wiener-CNN method achieved a remarkable accuracy of 100% for both the two-class (healthy gear and faulty gear) and three-class (healthy gear, faulty gear, and imbalanced) scenarios in the training and validation datasets. In contrast, the other methods exhibited varying levels of accuracy. The Wiener-MLP method attained 100% accuracy for the two-class training dataset and 100% for the validation dataset. For the three-class scenario, the Wiener-MLP method demonstrated 100% accuracy in the training dataset and 95.3% accuracy in the validation dataset. The Wiener-KNN method yielded 96.3% accuracy for the two-class training dataset and 94.5% for the validation dataset. In the three-class scenario, it achieved 85.3% accuracy in the training dataset and 77.2% in the validation dataset. The Wiener-Random Forest method achieved 100% accuracy for the two-class training dataset and 85% for the validation dataset, while in the three-class training dataset, it attained 100% accuracy and 90.8% accuracy for the validation dataset. The exceptional accuracy demonstrated by the Wiener-CNN method underscores its effectiveness in accurately identifying and classifying fault conditions in rotating machinery. The proposed fault detection system utilizes vibration data analysis and advanced machine learning techniques to improve operational reliability and productivity. By adopting the Wiener-CNN method, industrial systems can benefit from enhanced fault detection capabilities, facilitating proactive maintenance and reducing equipment downtime.Keywords: fault detection, gearbox, machine learning, wiener method
Procedia PDF Downloads 804674 Bioactivity Evaluation of Cucurbitin Derived Enzymatic Hydrolysates
Authors: Ž. Vaštag, Lj. Popović, S. Popović
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After cold pressing of pumpkin oil, the defatted oil cake (PUOC) was utilized as raw material for processing of bio-functional hydrolysates. In this study, the in vitro bioactivity of an alcalase (AH) and a pepsin hydrolysate (PH) prepared from the major pumpkin 12S globulin (cucurbitin) are compared. The hydrolysates were produced at optimum reaction conditions (temperature, pH) for the enzymes, during 60min. The bioactivity testing included antioxidant and angiotensin I converting enzyme inhibitory activity assays. The hydrolysates showed high potential as natural antioxidants and possibly antihypertensive agents in functional food or nutraceuticals. Additionally, preliminary studies have shown that both hydrolysates could exhibit modest α-amylase inhibitory activity, which indicates on their hypoglycemic potential.Keywords: cucurbitin, alcalase, pepsin, protein hydrolysates, in vitro bioactivity
Procedia PDF Downloads 3114673 Effectiveness of Prehabilitation on Improving Emotional and Clinical Recovery of Patients Undergoing Open Heart Surgeries
Authors: Fatma Ahmed, Heba Mostafa, Bassem Ramdan, Azza El-Soussi
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Background: World Health Organization stated that by 2020 cardiac disease will be the number one cause of death worldwide and estimates that 25 million people per year will suffer from heart disease. Cardiac surgery is considered an effective treatment for severe forms of cardiovascular diseases that cannot be treated by medical treatment or cardiac interventions. In spite of the benefits of cardiac surgery, it is considered a major stressful experience for patients who are candidate for surgery. Prehabilitation can decrease incidences of postoperative complications as it prepares patients for surgical stress through enhancing their defenses to meet the demands of surgery. When patients anticipate the postoperative sequence of events, they will prepare themselves to act certain behaviors, identify their roles and actively participate in their own recovery, therefore, anxiety levels are decreased and functional capacity is enhanced. Prehabilitation programs can comprise interventions that include physical exercise, psychological prehabilitation, nutritional optimization and risk factor modification. Physical exercises are associated with improvements in the functioning of the various physiological systems, reflected in increased functional capacity, improved cardiac and respiratory functions and make patients fit for surgical intervention. Prehabilitation programs should also prepare patients psychologically in order to cope with stress, anxiety and depression associated with postoperative pain, fatigue, limited ability to perform the usual activities of daily living through acting in a healthy manner. Notwithstanding the benefits of psychological preparations, there are limited studies which investigated the effect of psychological prehabilitation to confirm its effect on psychological, quality of life and physiological outcomes of patients who had undergone cardiac surgery. Aim of the study: The study aims to determine the effect of prehabilitation interventions on outcomes of patients undergoing cardiac surgeries. Methods: Quasi experimental study design was used to conduct this study. Sixty eligible and consenting patients were recruited and divided into two groups: control and intervention group (30 participants in each). One tool namely emotional, physiological, clinical, cognitive and functional capacity outcomes of prehabilitation intervention assessment tool was utilized to collect the data of this study. Results: Data analysis showed significant improvement in patients' emotional state, physiological and clinical outcomes (P < 0.000) with the use of prehabilitation interventions. Conclusions: Cardiac prehabilitation in the form of providing information about surgery, circulation exercise, deep breathing exercise, incentive spirometer training and nutritional education implemented daily by patients scheduled for elective open heart surgery one week before surgery have been shown to improve patients' emotional state, physiological and clinical outcomes.Keywords: emotional recovery, clinical recovery, coronary artery bypass grafting patients, prehabilitation
Procedia PDF Downloads 2044672 Healthy Beverages Made from Grape Juice: Antioxidant, Energetic, and Isotonic Components
Authors: Yasmina Bendaali, Cristian Vaquero, Carlos Escott, Carmen González, Antonio Morata
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Consumer tendencies to healthy eating habits and request for organic beverages led to the production of new drinks from fruit juices as a source of nutrients and bioactive compounds. Grape juice is a rich source of sugars, organic acids, and phenolic compounds, which define its beneficial effect on health and the attractive sensory profile for consumers' choices (color, taste, flavor). Thus, grape juice was used as a source of sugars, avoiding the addition of sweeteners by diluting it with mineral water to obtain the sugar concentration recommended for isotonic drinks (6% to 8%) to provide energy during physical activities. In addition, phenolic compounds of grape juice are associated with many human health benefits, mainly antioxidant activity, which helps to prevent different diseases associated with oxidative stress, including cancers and cardiovascular and neurodegenerative diseases. Furthermore, physical exercise has been shown to increase the production of free radicals and other reactive oxygen species. Thus, athletes need to improve their antioxidant defense systems to prevent oxidative damage. Different studies have demonstrated the positive effect of grape juice consumption during physical activities, which improves antioxidant activity and performance, protects against oxidative damage, and reduces inflammation. Thus, the use of grape juice to develop isotonic drinks can provide isotonic drinks with antioxidant and biological activities in addition to their principal role of rehydration and replacement of minerals and carbohydrates during physical exercises. Moreover, attractive sensory characteristics, mainly color, which is provided by anthocyanin content, have a great contribution to making the drinks more natural and help to dispense the use of synthetic dyes in addition to the health benefits which will be a novel product in the field of healthy beverages responding on the demand of consumers for new, innovative, and healthy products.Keywords: grape juice, isotonic, antioxidants, anthocyanins, natural, sport
Procedia PDF Downloads 774671 An Ab Initio Molecular Orbital Theory and Density Functional Theory Study of Fluorous 1,3-Dion Compounds
Authors: S. Ghammamy, M. Mirzaabdollahiha
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Quantum mechanical calculations of energies, geometries, and vibrational wavenumbers of fluorous 1,3-dion compounds are carried out using density functional theory (DFT/B3LYP) method with LANL2DZ basis sets. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecules. The thermodynamic functions of fluorous 1,3-dion compounds have been performed at B3LYP/LANL2DZ basis sets. The theoretical spectrograms for F NMR spectra of fluorous 1,3-dion compounds have also been constructed. The F NMR nuclear shieldings of fluoride ligands in fluorous 1,3-dion compounds have been studied quantum chemical.Keywords: density function theory, natural bond orbital, HOMO, LOMO, fluorous
Procedia PDF Downloads 3904670 Combined Effect of Gender Differences and Fatiguing Task on Unipedal Postural Balance and Functional Mobility in Adults with Multiple Sclerosis
Authors: Sonda Jallouli, Omar Hammouda, Imen Ben Dhia, Salma Sakka, Chokri Mhiri, Mohamed Habib Elleuch, Abedlmoneem Yahia, Sameh Ghroubi
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Multiple sclerosis (MS) is characterized by gender differences with affecting women two to four times more than men, but the disease progression is faster and more severe in men. Fatigue represents one of the most frequent and disabling symptoms related to MS. Results of previous studies regarding gender differences in fatigue perception in MS persons are contradictory. Besides, fatigue has been shown to affect negatively postural balance and functional mobility in MS persons. However, no study has taken into account gender differences in the response of these physical parameters to a fatiguing protocol in MS persons. Given the reduction of autonomy due to the alteration of these parameters induced by fatigue and the importance of gender differences in postural balance training programs in fatigued men and women with MS, the aim of this study was to investigate the effect of gender difference on unipedal postural balance and functional mobility after performing a fatiguing task in MS adults. Methods: Eleven women (30.29 ± 7.99 years) and seven men (30.91 ± 8.19 years) with relapsing-remitting MS performed a fatiguing protocol: three sets of the 5×sit to stand test (5-STST), six-minute walk test (6MWT) followed by three sets of the 5-STST. Unipedal balance, functional mobility, and fatigue perception were measured prefatigue (T0) and post fatigue (T3) using a clinical unipedal balance test, timed up and go test (TUGT), and analogic visual scale of fatigue (VASF), respectively. Heart rate (HR) and rate of perceived exertion (RPE) were recorded before, during and after the fatiguing task. Results: Compared to women, men showed an impairment of unipedal balance on the dominant leg (p<0.001, d=0.52) and mobility (p<0.001, d=3) via reducing unipedal stance time and increasing duration of TUGT execution, respectively. No gender differences were observed in 6MWT, 5-STST, HR, RPE and VASF scores. Conclusion: Fatiguing protocol negatively affected unipedal postural balance and mobility only in men. These gender differences were inconclusive but can be taken into account in postural balance rehabilitation programs for persons with MS.Keywords: functional mobility, fatiguing exercises, multiple sclerosis, sex differences, unipedal balance
Procedia PDF Downloads 1384669 Food Composition Tables Used as an Instrument to Estimate the Nutrient Ingest in Ecuador
Authors: Ortiz M. Rocío, Rocha G. Karina, Domenech A. Gloria
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There are several tools to assess the nutritional status of the population. A main instrument commonly used to build those tools is the food composition tables (FCT). Despite the importance of FCT, there are many error sources and variability factors that can be presented on building those tables and can lead to an under or over estimation of ingest of nutrients of a population. This work identified different food composition tables used as an instrument to estimate the nutrient ingest in Ecuador.The collection of data for choosing FCT was made through key informants –self completed questionnaires-, supplemented with institutional web research. A questionnaire with general variables (origin, year of edition, etc) and methodological variables (method of elaboration, information of the table, etc) was passed to the identified FCT. Those variables were defined based on an extensive literature review. A descriptive analysis of content was performed. Ten printed tables and three databases were reported which were all indistinctly treated as food composition tables. We managed to get information from 69% of the references. Several informants referred to printed documents that were not accessible. In addition, searching the internet was not successful. Of the 9 final tables, n=8 are from Latin America, and, n= 5 of these were constructed by indirect method (collection of already published data) having as a main source of information a database from the United States department of agriculture USDA. One FCT was constructed by using direct method (bromatological analysis) and has its origin in Ecuador. The 100% of the tables made a clear distinction of the food and its method of cooking, 88% of FCT expressed values of nutrients per 100g of edible portion, 77% gave precise additional information about the use of the table, and 55% presented all the macro and micro nutrients on a detailed way. The more complete FCT were: INCAP (Central America), Composition of foods (Mexico). The more referred table was: Ecuadorian food composition table of 1965 (70%). The indirect method was used for most tables within this study. However, this method has the disadvantage that it generates less reliable food composition tables because foods show variations in composition. Therefore, a database cannot accurately predict the composition of any isolated sample of a food product.In conclusion, analyzing the pros and cons, and, despite being a FCT elaborated by using an indirect method, it is considered appropriate to work with the FCT of INCAP Central America, given the proximity to our country and a food items list that is very similar to ours. Also, it is imperative to have as a reference the table of composition for Ecuadorian food, which, although is not updated, was constructed using the direct method with Ecuadorian foods. Hence, both tables will be used to elaborate a questionnaire with the purpose of assessing the food consumption of the Ecuadorian population. In case of having disparate values, we will proceed by taking just the INCAP values because this is an updated table.Keywords: Ecuadorian food composition tables, FCT elaborated by direct method, ingest of nutrients of Ecuadorians, Latin America food composition tables
Procedia PDF Downloads 4324668 Organic Permeation Properties of Hydrophobic Silica Membranes with Different Functional Groups
Authors: Sadao Araki, Daisuke Gondo, Satoshi Imasaka, Hideki Yamamoto
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The separation of organic compounds from aqueous solutions is a key technology for recycling valuable organic compounds and for the treatment of wastewater. The wastewater from chemical plants often contains organic compounds such as ethyl acetate (EA), methylethyl ketone (MEK) and isopropyl alcohol (IPA). In this study, we prepared hydrophobic silica membranes by a sol-gel method. We used phenyltrimethoxysilane (PhTMS), ethyltrimethoxysilan (ETMS), Propyltrimethoxysilane (PrTMS), N-butyltrimethoxysilane (BTMS), N-Hexyltrimethoxysilane (HTMS) as silica sources to introduce each functional groups on the membrane surface. Cetyltrimethyl ammonium bromide (CTAB) was used as a molecular template to create suitable pore that enable the permeation of organic compounds. These membranes with five different functional groups were characterized by SEM, FT-IR, and permporometry. Thicknesses and pore diameters of silica layer for all membrane were about 1.0 μm and about 1 nm, respectively. In other words, functional groups had an insignificant effect on the membrane thicknesses and the formation of the pore by CTAB. We confirmed the effect of functional groups on the flux and separation factor for ethyl acetate (EA), methyl ethyl ketone, acetone and 1-butanol (1-BtOH) /water mixtures. All membranes showed a high flux for ethyl acetate compared with other compounds. In particular, the hydrophobic silica membrane prepared by using BTMS showed 0.75 kg m-2 h-1 of flux for EA. For all membranes, the fluxes of organic compounds showed the large values in the order corresponding to EA > MEK > acetone > 1-BtOH. On the other hand, carbon chain length of functional groups among ETMS, PrTMS, BTMS, PrTMS and HTMS did not have a major effect on the organic flux. Although we confirmed the relationship between organic fluxes and organic molecular diameters or fugacity of organic compounds, these factors had a low correlation with organic fluxes. It is considered that these factors affect the diffusivity. Generally, permeation through membranes is based on the diffusivity and solubility. Therefore, it is deemed that organic fluxes through these hydrophobic membranes are strongly influenced by solubility. We tried to estimate the organic fluxes by Hansen solubility parameter (HSP). HSP, which is based on the cohesion energy per molar volume and is composed of dispersion forces (δd), intermolecular dipole interactions (δp), and hydrogen-bonding interactions (δh), has recently attracted attention as a means for evaluating the resolution and aggregation behavior. Evaluation of solubility for two substances can be represented by using the Ra [(MPa)1/2] value, meaning the distance of HSPs for both of substances. A smaller Ra value means a higher solubility for each substance. On the other hand, it can be estimated that the substances with large Ra value show low solubility. We established the correlation equation, which was based on Ra, of organic flux at low concentrations of organic compounds and at 295-325 K.Keywords: hydrophobic, membrane, Hansen solubility parameter, functional group
Procedia PDF Downloads 3784667 Removal of Heavy Metals from Aqueous Solutions by Low-Cost Materials: A Review
Authors: I. Nazari, B. Shaabani, P. Abaasifar
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In small quantities certain heavy metals are nutritionally essential for a healthy life. The heavy metals linked most often to human poisoning are lead, mercury, arsenic, and cadmium. Other heavy metals including copper, zinc and chromium are actually required by the body in small quantity but can also be toxic in large doses. Nowadays, we have contamination to this heavy metals in some untreated industrial waste waters and even in several populated cities drinking waters around the world. The contamination of ground and underground water sources to heavy metals can be concentrated and travel up to food chain by drinking water and agricultural products. In recent years, the need for safe and economical methods for removal of heavy metals from contaminated water has necessitated research interest towards the finding low-cost alternatives. Bio-adsorbents have emerged as low-cost and efficient materials for the removal of heavy metals from waste and ground waters. The bio-adsorbents have an affinity for heavy metals ions to form metal complexes or chelates due to having functional groups including carboxyl, hydroxyl, imidazole, and etc. The objective of this study is to review researches in less expensive adsorbents and their utilization possibilities for various low-cost bio-adsorbents such as coffee beans, rice husk, and saw dust for the removal of heavy metals from contaminated waters.Keywords: heavy metals, water pollution, bio-adsorbents, low cost adsorbents
Procedia PDF Downloads 3564666 A Detailed Computational Investigation into Copper Catalyzed Sonogashira Coupling Reaction
Authors: C. Rajalakshmi, Vibin Ipe Thomas
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Sonogashira coupling reactions are widely employed in the synthesis of molecules of biological and pharmaceutical importance. Copper catalyzed Sonogashira coupling reactions are gaining importance owing to the low cost and less toxicity of copper as compared to the palladium catalyst. In the present work, a detailed computational study has been carried out on the Sonogashira coupling reaction between aryl halides and terminal alkynes catalyzed by Copper (I) species with trans-1, 2 Diaminocyclohexane as ligand. All calculations are performed at Density Functional Theory (DFT) level, using the hybrid Becke3LYP functional. Cu and I atoms are described using an effective core potential (LANL2DZ) for the inner electrons and its associated double-ζ basis set for the outer electrons. For all other atoms, 6-311G+* basis set is used. We have identified that the active catalyst species is a neutral 3-coordinate trans-1,2 diaminocyclohexane ligated Cu (I) alkyne complex and found that the oxidative addition and reductive elimination occurs in a single step proceeding through one transition state. This is owing to the ease of reductive elimination involving coupling of Csp2-Csp carbon atoms and the less stable Cu (III) intermediate. This shows the mechanism of copper catalyzed Sonogashira coupling reactions are quite different from those catalyzed by palladium. To gain further insights into the mechanism, substrates containing various functional groups are considered in our study to traverse their effect on the feasibility of the reaction. We have also explored the effect of ligand on the catalytic cycle of the coupling reaction. The theoretical results obtained are in good agreement with the experimental observation. This shows the relevance of a combined theoretical and experimental approach for rationally improving the cross-coupling reaction mechanisms.Keywords: copper catalysed, density functional theory, reaction mechanism, Sonogashira coupling
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