Search results for: metal free fluorinated phthalocyanine
503 Structural and Binding Studies of Peptidyl-tRNA Hydrolase from Pseudomonas aeruginosa Provide a Platform for the Structure Based Inhibitor Design against Peptidyl-tRNA Hydrolase
Authors: Sujata Sharma, Avinash Singh, Lovely Gautam, Pradeep Sharma, Mau Sinha, Asha Bhushan, Punit Kaur, Tej P. Singh
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Peptidyl-tRNA hydrolase (Pth) Pth is an essential bacterial enzyme that catalyzes the release of free tRNA and peptide moeities from peptidyl tRNAs during stalling of protein synthesis. In order to design inhibitors of Pth from Pseudomonas aeruginosa (PaPth), we have determined the structures of PaPth in its native state and in the bound states with two compounds, amino acylate-tRNA analogue (AAtA) and 5-azacytidine (AZAC). The peptidyl-tRNA hydrolase gene from Pseudomonas aeruginosa was amplified by Phusion High-Fidelity DNA Polymerase using forward and reverse primers, respectively. The E. coliBL21 (λDE3) strain was used for expression of the recombinant peptidyl-tRNA hydrolase from Pseudomonas aeruginosa. The protein was purified using a Ni-NTA superflow column. The crystallization experiments were carried out using hanging drop vapour diffusion method. The crystals diffracted to 1.50 Å resolution. The data were processed using HKL-2000. The polypeptide chain of PaPth consists of 194 amino acid residues from Met1 to Ala194. The centrally located β-structure is surrounded by α-helices from all sides except the side that has entrance to the substrate binding site. The structures of the complexes of PaPth with AAtA and AZAC showed the ligands bound to PaPth in the substrate binding cleft and interacted with protein atoms extensively. The residues that formed intermolecular hydrogen bonds with the atoms of AAtA included Asn12, His22, Asn70, Gly113, Asn116, Ser148, and Glu161 of the symmetry related molecule. The amino acids that were involved in hydrogen bonded interactions in case of AZAC included, His22, Gly113, Asn116, and Ser148. As indicated by fittings of two ligands and the number of interactions made by them with protein atoms, AAtA appears to be a more compatible with the structure of the substrate binding cleft. However, there is a further scope to achieve a better stacking than that of O-tyrosyl moiety because it is not still ideally stacked. These observations about the interactions between the protein and ligands have provided the information about the mode of binding of ligands, nature and number of interactions. This information may be useful for the design of tight inhibitors of Pth enzymes.Keywords: peptidyl tRNA hydrolase, Acinetobacter baumannii, Pth enzymes, O-tyrosyl
Procedia PDF Downloads 430502 Density Determination of Liquid Niobium by Means of Ohmic Pulse-Heating for Critical Point Estimation
Authors: Matthias Leitner, Gernot Pottlacher
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Experimental determination of critical point data like critical temperature, critical pressure, critical volume and critical compressibility of high-melting metals such as niobium is very rare due to the outstanding experimental difficulties in reaching the necessary extreme temperature and pressure regimes. Experimental techniques to achieve such extreme conditions could be diamond anvil devices, two stage gas guns or metal samples hit by explosively accelerated flyers. Electrical pulse-heating under increased pressures would be another choice. This technique heats thin wire samples of 0.5 mm diameter and 40 mm length from room temperature to melting and then further to the end of the stable phase, the spinodal line, within several microseconds. When crossing the spinodal line, the sample explodes and reaches the gaseous phase. In our laboratory, pulse-heating experiments can be performed under variation of the ambient pressure from 1 to 5000 bar and allow a direct determination of critical point data for low-melting, but not for high-melting metals. However, the critical point also can be estimated by extrapolating the liquid phase density according to theoretical models. A reasonable prerequisite for the extrapolation is the existence of data that cover as much as possible of the liquid phase and at the same time exhibit small uncertainties. Ohmic pulse-heating was therefore applied to determine thermal volume expansion, and from that density of niobium over the entire liquid phase. As a first step, experiments under ambient pressure were performed. The second step will be to perform experiments under high-pressure conditions. During the heating process, shadow images of the expanding sample wire were captured at a frame rate of 4 × 105 fps to monitor the radial expansion as a function of time. Simultaneously, the sample radiance was measured with a pyrometer operating at a mean effective wavelength of 652 nm. To increase the accuracy of temperature deduction, spectral emittance in the liquid phase is also taken into account. Due to the high heating rates of about 2 × 108 K/s, longitudinal expansion of the wire is inhibited which implies an increased radial expansion. As a consequence, measuring the temperature dependent radial expansion is sufficient to deduce density as a function of temperature. This is accomplished by evaluating the full widths at half maximum of the cup-shaped intensity profiles that are calculated from each shadow image of the expanding wire. Relating these diameters to the diameter obtained before the pulse-heating start, the temperature dependent volume expansion is calculated. With the help of the known room-temperature density, volume expansion is then converted into density data. The so-obtained liquid density behavior is compared to existing literature data and provides another independent source of experimental data. In this work, the newly determined off-critical liquid phase density was in a second step utilized as input data for the estimation of niobium’s critical point. The approach used, heuristically takes into account the crossover from mean field to Ising behavior, as well as the non-linearity of the phase diagram’s diameter.Keywords: critical point data, density, liquid metals, niobium, ohmic pulse-heating, volume expansion
Procedia PDF Downloads 219501 Optimal Applications of Solar Energy Systems: Comparative Analysis of Ground-Mounted and Rooftop Solar PV Installations in Drought-Prone and Residential Areas of the Indian Subcontinent
Authors: Rajkumar Ghosh, Bhabani Prasad Mukhopadhyay
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The increasing demand for environmentally friendly energy solutions highlights the need to optimize solar energy systems. This study compares two types of solar energy systems: ground-mounted solar panels for drought-prone locations and rooftop solar PV installations measuring 300 sq. ft. (approx. 28 sq. m.). The electricity output of 4730 kWh/year saves ₹ 14191/year. As a clean and sustainable energy source, solar power is pivotal in reducing greenhouse gas CO2 emissions reduction by 85 tonnes in 25 years and combating climate change. This effort, "PM Suryadaya Ghar-Muft Bijli Yojana," seeks to empower Indian homes by giving free access to solar energy. The initiative is part of the Indian government's larger attempt to encourage clean and renewable energy sources while reducing reliance on traditional fossil fuels. This report reviews various installations and government reports to analyse the performance and impact of both ground-mounted and rooftop solar systems. Besides, effectiveness of government subsidy programs for residential on-grid solar systems, including the ₹78,000 incentive for systems above 3 kW. The study also looks into the subsidy schemes available for domestic agricultural grid use. Systems up to 3 kW receive ₹43,764, while systems over 10 kW receive a fixed subsidy of ₹94,822. Households can save a substantial amount of energy and minimize their reliance on grid electricity by installing the proper solar plant capacity. In terms of monthly consumption at home, the acceptable Rooftop Solar Plant capacity for households is 0-150 units (1-2 kW), 150-300 units (2-3 kW), and >300 units (above 3 kW). Ground-mounted panels, particularly in arid regions, offer benefits such as scalability and optimal orientation but face challenges like land use conflicts and environmental impact, particularly in drought-prone regions. By evaluating the distinct advantages and challenges of each system, this study aims to provide insights into their optimal applications, guiding stakeholders in making informed decisions to enhance solar energy efficiency and sustainability within regulatory constraints. This research also explores the implications of regulations, such as Italy's ban on ground-mounted solar panels on productive agricultural land, on solar energy strategies.Keywords: sustainability, solar energy, subsidy, rooftop solar energy, renewable energy
Procedia PDF Downloads 47500 A Comparative Analysis of Liberation and Contemplation in Sankara and Aquinas
Authors: Zeite Shumneiyang Koireng
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Liberation is the act of liberating or the state of being liberated. Indian philosophy, in general, understands liberation as moksa, which etymological is derived from the Sanskrit root muc+ktin meaning to loose, set free, to let go, discharge, release, liberate, deliver, etc. According to Indian schools of thought, moksa is the highest value on realizing which nothing remains to be realized. It is the cessation of birth and death, all kinds of pain and at the same time, it is the realization of one’s own self. Sankara’s Advaita philosophy is based on the following propositions: Brahman is the only Reality; the world has apparent reality, and the soul is not different from Brahman. According to Sankara, Brahman is the basis on which the world form appears; it is the sustaining ground of all various modification. It is the highest self and the self of all reveals himself by dividing himself [ as it was in the form of various objects] in multiple ways. The whole world is the manifestation of the Supreme Being. Brahman modifying itself into the Atman or internal self of all things is the world. Since Brahman is the Upadhana karana of the world, the sruti speaks of the world as the modification of Brahman into the Atman of the effect. Contemplation as the fulfillment of man finds a radical foundation in Aquinas teaching concerning the natural end or as he also referred to it, natural desire. The third book of the Summa Contra Gentiles begins the study of happiness with a consideration of natural desire. According to him, all creatures, even those devoid of understanding are ordered to God as an ultimate end. Intrinsically, a part of every nature is a tendency or inclination, originating in the natural form and tendency toward the end for which the possessor of nature exists. It is the study of the nature and finality of inclination that Aquinas establishes through an argument of induction man’s Contemplation of God as the fulfillment of his nature. The present paper is attempted to critically approach two important, seminal and originated thought, representing Indian and Western traditions which mark on the thinking of their respective times. Both these thoughts- Advaitic concept of Liberation in the Indian tradition and the concept of Contemplation in Thomas Aquinas’ Summa Contra Gentiles’- confront directly the question of the ultimate meaning of human existence. According to Sankara, it is knowledge and knowledge alone which is the means of moksa and the highest knowledge is moksa itself. Liberation in Sankara Vedanta is attained as a process of purification of self, which gradually and increasingly turns into purer and purer intentional construction. Man’s inner natural tendency for Aquinas is towards knowledge. The human subject is driven to know more and more about reality and in particular about the highest reality. Contemplation of this highest reality is fulfillment in the philosophy of Aquinas. Rather, Contemplation is the perfect activity in man’s present state of existence.Keywords: liberation, Brahman, contemplation, fulfillment
Procedia PDF Downloads 193499 Organic Farming for Sustainable Production of Some Promising Halophytic Species in Saline Environment
Authors: Medhat Tawfik, Ezzat Abd El Lateef, Bahr Amany, Mohamed Magda
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Applying organic farming systems in biosaline agriculture is unconventional approach for sustainable use of marginal soil and desert land for planting non-traditional halophytic crops such as Leptochloa fusca, Kochia indica, Sporobolus virginicus and Spartina patens. These plants are highly salt tolerant C4 halophytic forage plants grown well in coastal salt marsh. These halophytic plant will take important place in the farming system, especially in the coastal areas and salt-affected land. We can call it environmentally smart crops because they ensure food security, contribute to energy security, guarantee environmental sustainability, and mitigate the negative impacts of climate change. Organic Agriculture is the most important and widely practiced agro-ecological farming system. It is claimed to be the most sustainable approach and long term adaptation strategy. It promotes soil fertility and diversity at all levels and makes soils less susceptible to erosion. It is also reported to be climate change resilience farming systems as it promotes the proper management of soil, water, biodiversity and local knowledge and provides producers with ecologically sound management decisions. A field experiment was carried out at the Model Farm of National Research Centre, El Tour, South Sinai to study the impact of (Mycorrhiza 1kg/fed., charcoal 4 tons/fed., chicken manure 5 tons/fed., in addition to control treatment) on some growth characters, photosynthetic pigments content, and some physiological aspects i.e. prolind and soluble carbohydrates content, succulence and osmotic pressure values, as well as nutritive values i.e. Crude fat (CF), Acid detergent fiber (ADF), Neutral detergent fiber (NDF), Ether extract (EE) and Nitrogen-free extract (NFE) of five halophytic plant species (Leptochloa fusca, Kochia indica, Sporobolus virginicus and Spartina patens). Our results showed that organic fertilizer treatment enhanced all the previous character as compared with control with superiority to chicken manure over the other treatments.Keywords: organic agriculture, halophytic plants, saline environment, water security
Procedia PDF Downloads 225498 In situ Growth of ZIF-8 on TEMPO-Oxidized Cellulose Nanofibril Film and Coated with Pectin for pH and Enzyme Dual-Responsive Controlled Release Active Packaging
Authors: Tiantian Min, Chuanxiang Cheng, Jin Yue
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The growth and reproduction of microorganisms in food packaging can cause food decay and foodborne diseases, which pose a serious threat to the health of consumers and even cause serious economic losses. Active food packaging containing antibacterial bioactive compounds is a promising strategy for extending the shelf life of products and maintaining the food quality, as well as reducing the food waste. However, most active packaging can only act as slow-release effect for antimicrobials, which causes the release rate of antimicrobials not match the growth rate of microorganisms. Stimuli-responsive active packaging materials based on biopolymeric substrates and bioactive substances that respond to some biological and non-biological trigger factors provide more opportunities for fresh food preservation. The biological stimuli factors such as relative humidity, pH and enzyme existed in the exudate secreted by microorganisms have been expected to design food packaging materials. These stimuli-responsive materials achieved accurate release or delivery of bioactive substances at specific time and appropriate dose. Recently, metal-organic-frameworks (MOFs) nanoparticles become attractive carriers to enhance the efficiency of bioactive compounds or drugs. Cellulose nanofibrils have been widely applied for film substrates due to their biodegradability and biocompatibility. The abundant hydroxyl groups in cellulose can be oxidized to carboxyl groups by TEMPO, making it easier to anchoring MOFs and to be further modification. In this study, a pH and enzyme dual-responsive CAR@ZIF-8/TOCNF/PE film was fabricated by in-situ growth of ZIF-8 nanoparticles onto TEMPO-oxidized cellulose (TOCNF) film and further coated with pectin (PE) for stabilization and controlled release of carvacrol (CAR). The enzyme triggered release of CAR was achieved owing to the degradation of pectin by pectinase secreted by microorganisms. Similarly, the pH-responsive release of CAR was attributed to the unique skeleton degradation of ZIF-8, further accelerating the release of CAR from the topological structure of ZIF-8. The composite film performed excellent crystallinity and adsorb ability confirmed by X-ray diffraction and BET analysis, and the inhibition efficiency against Escherichia coli, Staphylococcus aureus and Aspergillus niger reached more than 99%. The composite film was capable of releasing CAR when exposure to dose-dependent enzyme (0.1, 0.2, and 0.3 mg/mL) and acidic condition (pH = 5). When inoculated 10 μL of Aspergillus niger spore suspension on the equatorial position of mango and raspberries, this composite film acted as packaging pads effectively inhibited the mycelial growth and prolonged the shelf life of mango and raspberries to 7 days. Such MOF-TOCNF based film provided a targeted, controlled and sustained release of bioactive compounds for long-term antibacterial activity and preservation effect, which can also avoid the cross-contamination of fruits.Keywords: active food packaging, controlled release, fruit preservation, in-situ growth, stimuli-responsive
Procedia PDF Downloads 65497 Chiral Molecule Detection via Optical Rectification in Spin-Momentum Locking
Authors: Jessie Rapoza, Petr Moroshkin, Jimmy Xu
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Chirality is omnipresent, in nature, in life, and in the field of physics. One intriguing example is the homochirality that has remained a great secret of life. Another is the pairs of mirror-image molecules – enantiomers. They are identical in atomic composition and therefore indistinguishable in the scalar physical properties. Yet, they can be either therapeutic or toxic, depending on their chirality. Recent studies suggest a potential link between abnormal levels of certain D-amino acids and some serious health impairments, including schizophrenia, amyotrophic lateral sclerosis, and potentially cancer. Although indistinguishable in their scalar properties, the chirality of a molecule reveals itself in interaction with the surrounding of a certain chirality, or more generally, a broken mirror-symmetry. In this work, we report on a system for chiral molecule detection, in which the mirror-symmetry is doubly broken, first by asymmetric structuring a nanopatterned plasmonic surface than by the incidence of circularly polarized light (CPL). In this system, the incident circularly-polarized light induces a surface plasmon polariton (SPP) wave, propagating along the asymmetric plasmonic surface. This SPP field itself is chiral, evanescently bound to a near-field zone on the surface (~10nm thick), but with an amplitude greatly intensified (by up to 104) over that of the incident light. It hence probes just the molecules on the surface instead of those in the volume. In coupling to molecules along its path on the surface, the chiral SPP wave favors one chirality over the other, allowing for chirality detection via the change in an optical rectification current measured at the edges of the sample. The asymmetrically structured surface converts the high-frequency electron plasmonic-oscillations in the SPP wave into a net DC drift current that can be measured at the edge of the sample via the mechanism of optical rectification. The measured results validate these design concepts and principles. The observed optical rectification current exhibits a clear differentiation between a pair of enantiomers. Experiments were performed by focusing a 1064nm CW laser light at the sample - a gold grating microchip submerged in an approximately 1.82M solution of either L-arabinose or D-arabinose and water. A measurement of the current output was then recorded under both rights and left circularly polarized lights. Measurements were recorded at various angles of incidence to optimize the coupling between the spin-momentums of the incident light and that of the SPP, that is, spin-momentum locking. In order to suppress the background, the values of the photocurrent for the right CPL are subtracted from those for the left CPL. Comparison between the two arabinose enantiomers reveals a preferential signal response of one enantiomer to left CPL and the other enantiomer to right CPL. In sum, this work reports on the first experimental evidence of the feasibility of chiral molecule detection via optical rectification in a metal meta-grating. This nanoscale interfaced electrical detection technology is advantageous over other detection methods due to its size, cost, ease of use, and integration ability with read-out electronic circuits for data processing and interpretation.Keywords: Chirality, detection, molecule, spin
Procedia PDF Downloads 92496 Assessment of Environmental Mercury Contamination from an Old Mercury Processing Plant 'Thor Chemicals' in Cato Ridge, KwaZulu-Natal, South Africa
Authors: Yohana Fessehazion
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Mercury is a prominent example of a heavy metal contaminant in the environment, and it has been extensively investigated for its potential health risk in humans and other organisms. In South Africa, massive mercury contamination happened in1980s when the England-based mercury reclamation processing plant relocated to Cato Ridge, KwaZulu-Natal Province, and discharged mercury waste into the Mngceweni River. This mercury waste discharge resulted in high mercury concentration that exceeded the acceptable levels in Mngceweni River, Umgeni River, and human hair of the nearby villagers. This environmental issue raised the alarm, and over the years, several environmental assessments were reported the dire environmental crises resulting from the Thor Chemicals (now known as Metallica Chemicals) and urged the immediate removal of the around 3,000 tons of mercury waste stored in the factory storage facility over two decades. Recently theft of some containers with the toxic substance from the Thor Chemicals warehouse and the subsequent fire that ravaged the facility furtherly put the factory on the spot escalating the urgency of left behind deadly mercury waste removal. This project aims to investigate the mercury contamination leaking from an old Thor Chemicals mercury processing plant. The focus will be on sediments, water, terrestrial plants, and aquatic weeds such as the prominent water hyacinth weeds in the nearby water systems of Mngceweni River, Umgeni River, and Inanda Dam as a bio-indicator and phytoremediator for mercury pollution. Samples will be collected in spring around October when the condition is favourable for microbial activity to methylate mercury incorporated in sediments and blooming season for some aquatic weeds, particularly water hyacinth. Samples of soil, sediment, water, terrestrial plant, and aquatic weed will be collected per sample site from the point of source (Thor Chemicals), Mngceweni River, Umgeni River, and the Inanda Dam. One-way analysis of variance (ANOVA) tests will be conducted to determine any significant differences in the Hg concentration among all sampling sites, followed by Least Significant Difference post hoc test to determine if mercury contamination varies with the gradient distance from the source point of pollution. The flow injection atomic spectrometry (FIAS) analysis will also be used to compare the mercury sequestration between the different plant tissues (roots and stems). The principal component analysis is also envisaged for use to determine the relationship between the source of mercury pollution and any of the sampling points (Umgeni and Mngceweni Rivers and the Inanda Dam). All the Hg values will be expressed in µg/L or µg/g in order to compare the result with the previous studies and regulatory standards. Sediments are expected to have relatively higher levels of Hg compared to the soils, and aquatic macrophytes, water hyacinth weeds are expected to accumulate a higher concentration of mercury than terrestrial plants and crops.Keywords: mercury, phytoremediation, Thor chemicals, water hyacinth
Procedia PDF Downloads 223495 Effect of Methoxy and Polyene Additional Functionalized Group on the Photocatalytic Properties of Polyene-Diphenylaniline Organic Chromophores for Solar Energy Applications
Authors: Ife Elegbeleye, Nnditshedzeni Eric, Regina Maphanga, Femi Elegbeleye, Femi Agunbiade
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The global potential of other renewable energy sources such as wind, hydroelectric, bio-mass, and geothermal is estimated to be approximately 13 %, with hydroelectricity constituting a larger percentage. Sunlight provides by far the largest of all carbon-neutral energy sources. More energy from the sunlight strikes the Earth in one hour (4.3 × 1020 J) than all the energy consumed on the planet in a year (4.1 × 1020 J), hence, solar energy remains the most abundant clean, renewable energy resources for mankind. Photovoltaic (PV) devices such as silicon solar cells, dye sensitized solar cells are utilized for harnessing solar energy. Polyene-diphenylaniline organic molecules are important sets of molecules that has stirred many research interest as photosensitizers in TiO₂ semiconductor-based dye sensitized solar cells (DSSCs). The advantages of organic dye molecule over metal-based complexes are higher extinction coefficient, moderate cost, good environmental compatibility, and electrochemical properties. The polyene-diphenylaniline organic dyes with basic configuration of donor-π-acceptor are affordable, easy to synthesize and possess chemical structures that can easily be modified to optimize their photocatalytic and spectral properties. The enormous interest in polyene-diphenylaniline dyes as photosensitizers is due to their fascinating spectral properties which include visible light to near infra-red-light absorption. In this work, density functional theory approach via GPAW software, Avogadro and ASE were employed to study the effect of methoxy functionalized group on the spectral properties of polyene-diphenylaniline dyes and their photons absorbing characteristics in the visible region to near infrared region of the solar spectrum. Our results showed that the two-phenyl based complexes D5 and D7 exhibits maximum absorption peaks at 750 nm and 850 nm, while D9 and D11 with methoxy group shows maximum absorption peak at 800 nm and 900 nm respectively. The highest absorption wavelength is notable for D9 and D11 containing additional polyene and methoxy groups. Also, D9 and D11 chromophores with the methoxy group shows lower energy gap of 0.98 and 0.85 respectively than the corresponding D5 and D7 dyes complexes with energy gap of 1.32 and 1.08. The analysis of their electron injection kinetics ∆Ginject into the band gap of TiO₂ shows that D9 and D11 with the methoxy group has higher electron injection kinetics of -2.070 and -2.030 than the corresponding polyene-diphenylaniline complexes without the addition of polyene group with ∆Ginject values of -2.820 and -2.130 respectively. Our findings suggest that the addition of functionalized group as an extension of the organic complexes results in higher light harvesting efficiencies and bathochromic shift of the absorption spectra to higher wavelength which suggest higher current densities and open circuit voltage in DSSCs. The study suggests that the photocatalytic properties of organic chromophores/complexes with donor-π-acceptor configuration can be enhanced by the addition of functionalized groups.Keywords: renewable energy resource, solar energy, dye sensitized solar cells, polyene-diphenylaniline organic chromophores
Procedia PDF Downloads 111494 Molecular Detection of E. coli in Treated Wastewater and Well Water Samples Collected from Al Riyadh Governorate, Saudi Arabia
Authors: Hanouf A. S. Al Nuwaysir, Nadine Moubayed, Abir Ben Bacha, Islem Abid
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Consumption of waste water continues to cause significant problems for human health in both developed and developing countries. Many regulations have been implied by different world authorities controlling water quality for the presence of coliforms used as standard indicators of water quality deterioration and historically leading health protection concept. In this study, the European directive for the detection of Escherichia coli, ISO 9308-1, was applied to examine and monitor coliforms in water samples collected from Wadi Hanifa and neighboring wells, Riyadh governorate, kingdom of Saudi Arabia, which is used for irrigation and industrial purposes. Samples were taken from different locations for 8 months consecutively, chlorine concentration ranging from 0.1- 0.4 mg/l, was determined using the DPD FREE CHLORINE HACH kit. Water samples were then analyzed following the ISO protocol which relies on the membrane filtration technique (0.45µm, pore size membrane filter) and a chromogenic medium TTC, a lactose based medium used for the detection and enumeration of total coliforms and E.coli. Data showed that the number of bacterial isolates ranged from 60 to 300 colonies/100ml for well and surface water samples respectively; where higher numbers were attributed to the surface samples. Organisms which apparently ferment lactose on TTC agar plates, appearing as orange colonies, were selected and additionally cultured on EMB and MacConkey agar for a further differentiation among E.coli and coliform bacteria. Two additional biochemical tests (Cytochrome oxidase and indole from tryptophan) were also investigated to detect and differentiate the presence of E.coli from other coliforms, E. coli was identified in an average of 5 to 7colonies among 25 selected colonies.On the other hand, a more rapid, specific and sensitive analytical molecular detection namely single colony PCR was also performed targeting hha gene to sensitively detect E.coli, giving more accurate and time consuming identification of colonies considered presumptively as E.coli. Comparative methodologies, such as ultrafiltration and direct DNA extraction from membrane filters (MoBio, Grermany) were also applied; however, results were not as accurate as the membrane filtration, making it a technique of choice for the detection and enumeration of water coliforms, followed by sufficiently specific enzymatic confirmatory stage.Keywords: coliform, cytochrome oxidase, hha primer, membrane filtration, single colony PCR
Procedia PDF Downloads 318493 Executive Order as an Effective Tool in Combating Insecurities and Human Rights Violations: The Case of the Special Anti-Robbery Squad and Youths in Nigeria
Authors: Cita Ayeni
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Following countless violations of Human Rights in Nigeria by the various arms and agencies of government; from the Military to the Federal Police and other law enforcement agencies, Nigeria has been riddled with several reports of acts by these agencies against the citizens, ranging from illegal arrest and imprisonment, torture, disappearing, and extrajudicial killings, just to mention a few. This paper, focuses on SARS (Special Anti-Robbery Squad), a division of the Nigeria Police Force, and its reported threats to the people’s security, particularly the Nigerian youths, with continuous violence, extortion, illegal arrest and imprisonment, terror, and extrajudicial activities resulting in maiming and in most cases death, thus infringing on the human rights of the people it’s sworn to protect. This research further analyses how the activities of SARS has over the years instigated fear on the average Nigerian youth, preventing the free participation in daily life, education, job, and individual development, in turn impeding the realization of their full potentials for growth and participation in collective national development. This research analyzes the executive order by the then Acting President (Vice-President) of Nigeria, directing the overhauling of SARS, and its implementation by the Federal Police Force in determining if it’s enough to prevent or put a stop to the continuous Human Rights abuse and threat to the security of the individual citizen. Concluding that although the order by the Acting President was given with an intent to halt the various violations by SARS, and the Inspector General of Police’s (IGP) subsequent action by releasing a statement following the order, the bureaucracy in Nigeria, with a history of incompetency and a return to 'business as usual' after a reduced public outcry, it’s most likely that there will not be adequate follow up put in place and these violations would be slowly 'swept under the rug' with SARS officials not held accountable. It is recommended therefore that the Federal Government through the NPF, following the reforms made, in collaboration with the mentioned Independent Human Rights and civil societies organizations should periodically produce unbiased and publicly accessible reports on the implementation of these reforms and progress made. This will go a long way in assuring the public of actual fulfillment of the restructuring, reduce fear by the youths and restore some public faith in the government.Keywords: special anti-robbery squad, youths in Nigeria, overhaul, insecurities, human rights violations
Procedia PDF Downloads 302492 Surgical School Project: Implementation Educational Plan for Adolescents Awaiting Bariatric Surgery
Authors: Brooke Sweeney, David White, Felix Amparano, Nick A. Clark, Amy R. Beck, Mathew Lindquist, Lora Edwards, Julie Vandal, Jennifer Lisondra, Katie Cox, Renee Arensberg, Allen Cummins, Jazmine Cedeno, Jason D. Fraser, Kelsey Dean, Helena H. Laroche, Cristina Fernandez
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Background: National organizations call for standardized pre-surgical requirements and education to optimize postoperative outcomes. Since 2017 our surgery program has used defined protocols and educational curricula pre- and post-surgery. In response to patient outcomes, our educational content was refined to include quizzes to assess patient knowledge and surgical preparedness. We aim to optimize adolescent pre-bariatric surgery preparedness by improving overall aggregate pre-surgical assessment performance from 68% to 80% within 12 months. Methods: A multidisciplinary improvement team was developed within the weight management clinic (WMC) of our tertiary care, free-standing children’s hospital. A manual has been utilized since 2017, with limitations in consistent delivery and patient uptake of information. The curriculum has been improved to include quizzes administered during WMC visits prior to bariatric surgery. The initial outcome measure is the pre-surgical quiz score of adolescents preparing for bariatric surgery. Process measure was the number of questions answered correctly to test the questions. Baseline performance was determined by a patient assessment survey of pre-surgical preparedness at patient visits. Plan-Do-Study-Act cycles (PDSA) included: 1) creation and implementation of a refined curriculum, 2) development of 5 new quizzes based upon learning objectives, and 3) improving provider-lead teaching and quiz administration within clinic workflow. Run charts assessed impact over time. Results: A total of 346 quiz questions were administered to 34 adolescents. The outcome measure improved from a baseline mean of 68% to 86% following PDSA 2 cycles, and it was sustained. Conclusion/Implication: Patient/family comprehension of surgical preparedness improved with standardized education via team member-led teaching and assessment using quizzes during pre-surgical clinic visits. The next steps include launching redesigned teaching materials with modules correlated to quizzes and assessment of comprehension and outcomes post-surgically.Keywords: bariatric surgery, adolescent, clinic, pre-bariatric training
Procedia PDF Downloads 65491 Effect of Toxic Metals Exposure on Rat Behavior and Brain Morphology: Arsenic, Manganese
Authors: Tamar Bikashvili, Tamar Lordkipanidze, Ilia Lazrishvili
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Heavy metals remain one of serious environmental problems due to their toxic effects. The effect of arsenic and manganese compounds on rat behavior and neuromorphology was studied. Wistar rats were assigned to four groups: rats in control group were given regular water, while rats in other groups drank water with final manganese concentration of 10 mg/L (group A), 20 mg/L (group B) and final arsenic concentration 68 mg/L (group C), respectively, for a month. To study exploratory and anxiety behavior and also to evaluate aggressive performance in “home cage” rats were tested in “Open Field” and to estimate learning and memory status multi-branched maze was used. Statistically significant increase of motor and oriental-searching activity in experimental groups was revealed by an open field test, which was expressed in increase of number of lines crossed, rearing and hole reflexes. Obtained results indicated the suppression of fear in rats exposed to manganese. Specifically, this was estimated by the frequency of getting to the central part of the open field. Experiments revealed that 30-day exposure to 10 mg/ml manganese did not stimulate aggressive behavior in rats, while exposure to the higher dose (20 mg/ml), 37% of initially non-aggressive animals manifested aggressive behavior. Furthermore, 25% of rats were extremely aggressive. Obtained data support the hypothesis that excess manganese in the body is one of the immediate causes of enhancement of interspecific predatory aggressive and violent behavior in rats. It was also discovered that manganese intoxication produces non-reversible severe learning disability and insignificant, reversible memory disturbances. Studies of rodents exposed to arsenic also revealed changes in the learning process. As it is known, the distribution of metal ions differs in various brain regions. The principle manganese accumulation was observed in the hippocampus and in the neocortex, while arsenic was predominantly accumulated in nucleus accumbens, striatum, and cortex. These brain regions play an important role in the regulation of emotional state and motor activity. Histopathological analyzes of brain sections illustrated two morphologically distinct altered phenotypes of neurons: (1) shrunk cells with indications of apoptosis - nucleus and cytoplasm were very difficult to be distinguished, the integrity of neuronal cytoplasm was not disturbed; and (2) swollen cells - with indications of necrosis. Pyknotic nucleus, plasma membrane disruption and cytoplasmic vacuoles were observed in swollen neurons and they were surrounded by activated gliocytes. It’s worth to mention that in the cortex the majority of damaged neurons were apoptotic while in subcortical nuclei –neurons were mainly necrotic. Ultrastructural analyses demonstrated that all cell types in the cortex and the nucleus caudatus represent destructed mitochondria, widened neurons’ vacuolar system profiles, increased number of lysosomes and degeneration of axonal endings.Keywords: arsenic, manganese, behavior, learning, neuron
Procedia PDF Downloads 359490 Silver-Doped Magnetite Titanium Oxide Nanoparticles for Photocatalytic Degradation of Organic Pollutants
Authors: Hanna Abbo, Siyasanga Noganta, Salam Titinchi
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The global lack of clean water for human sanitation and other purposes has become an emerging dilemma for human beings. The presence of organic pollutants in wastewater produced by textile industries, leather manufacturing and chemical industries is an alarming matter for a safe environment and human health. For the last decades, conventional methods have been applied for the purification of water but due to industrialization these methods fall short. Advanced oxidation processes and their reliable application in degradation of many contaminants have been reported as a potential method to reduce and/or alleviate this problem. Lately it has been assumed that incorporation of some metal nanoparticles such as magnetite nanoparticles as photocatalyst for Fenton reaction which could improve the degradation efficiency of contaminants. Core/shell nanoparticles, are extensively studied because of their wide applications in the biomedical, drug delivery, electronics fields and water treatment. The current study is centred on the synthesis of silver-doped Fe3O4/SiO2/TiO2 photocatalyst. Magnetically separable Fe3O4@SiO2@TiO2 composite with core–shell structure were synthesized by the deposition of uniform anatase TiO2 NPs on Fe3O4@SiO2 by using titanium butoxide (TBOT) as titanium source. Then, the silver is doped on SiO2 layer by hydrothermal method. Integration of magnetic nanoparticles was suggested to avoid the post separation difficulties associated with the powder form of the TiO2 catalyst, increase of the surface area and adsorption properties. The morphology, structure, composition, and magnetism of the resulting composites were characterized and their photocatalytic activities were also evaluated. The results demonstrate that TiO2 NPs were uniformly deposited on the Fe3O4@SiO2 surface. The silver nanoparticles were also uniformly distributed on the surface of TiO2 nanoparticles. The aim of this work is to study the suitability of photocatalysis for the treatment of aqueous streams containing organic pollutants such as methylene blue which is selected as a model compound to represent one of the pollutants existing in wastewaters. Various factors such as initial pollutant concentration, photocatalyst dose and wastewater matrix were studied for their effect on the photocatalytic degradation of the organic model pollutants using the as synthesized catalysts and compared with the commercial titanium dioxide (Aeroxide P25). Photocatalysis was found to be a potential purification method for the studied pollutant also in an industrial wastewater matrix with the removal percentages of over 81 % within 15 minutes. Methylene blue was removed most efficiently and its removal consumed the least of energy in terms of the specific applied energy. The magnetic Ag/SiO2/TiO2 composites show high photocatalytic performance and can be recycled three times by magnetic separation without major loss of activity, which meant that they can be used as efficient and conveniently renewable photocatalyst.Keywords: Magnetite nanoparticles, Titanium, Photocatalyst, Organic pollutant, Water treatment
Procedia PDF Downloads 267489 Effects of Potential Chloride-Free Admixtures on Selected Mechanical Properties of Kenya Clay-Based Cement Mortars
Authors: Joseph Mwiti Marangu, Joseph Karanja Thiong'o, Jackson Muthengia Wachira
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The mechanical performance of hydrated cements mortars mainly depends on its compressive strength and setting time. These properties are crucial in the construction industry. Pozzolana based cements are mostly characterized by low 28 day compressive strength and long setting times. These are some of the major impediments to their production and diverse uses despite numerous technological and environmental benefits associated with them. The study investigated the effects of potential chemical activators on calcined clay- Portland cement blends with an aim to achieve high early compressive strength and shorter setting times in cement mortar. In addition, standard consistency, soundness and insoluble residue of all cement categories was determined. The test cement was made by blending calcined clays with Ordinary Portland Cement (OPC) at replacement levels from 35 to 50 percent by mass of the OPC to make test cement labeled PCC for the purposes of this study. Mortar prisms measuring 40mmx40mmx160mm were prepared and cured in accordance with KS EAS 148-3:2000 standard. Solutions of Na2SO4, NaOH, Na2SiO3 and Na2CO3 containing 0.5- 2.5M were separately added during casting. Compressive strength was determined at 2rd, 7th, 28th and 90th day of curing. For comparison purposes, commercial Portland Pozzolana cement (PPC) and Ordinary Portland Cement (OPC) were also investigated without activators under similar conditions. X-Ray Florescence (XRF) was used for chemical analysis while X-Ray Diffraction (XRD) and Fourier Transform Infrared Spectroscopy (FTIR) were used for mineralogical analysis of the test samples. The results indicated that addition of activators significantly increased the 2nd and 7th day compressive strength but minimal increase on the 28th and 90th day compressive strength. A relatively linear relationship was observed between compressive strength and concentration of activator solutions up to 28th of curing. Addition of the said activators significantly reduced both initial and final setting time. Standard consistency and soundness varied with increased amount of clay in the test cement and concentration of activators. Amount of insoluble residues increased with increased replacement of OPC with calcined clays. Mineralogical studies showed that N-A-S-H is formed in addition to C-S-H. In conclusion, the concentration of 2 molar for all activator solutions produced the optimum compressive strength and greatly reduced the setting times for all cement mortars.Keywords: activators, admixture, cement, clay, pozzolana
Procedia PDF Downloads 261488 Examining Litter Distributions in Lethbridge, Alberta, Canada, Using Citizen Science and GIS Methods: OpenLitterMap App and Story Maps
Authors: Tali Neta
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Humans’ impact on the environment has been incredibly brutal, with enormous plastic- and other pollutants (e.g., cigarette buds, paper cups, tires) worldwide. On land, litter costs taxpayers a fortune. Most of the litter pollution comes from the land, yet it is one of the greatest hazards to marine environments. Due to spatial and temporal limitations, previous litter data covered very small areas. Currently, smartphones can be used to obtain information on various pollutants (through citizen science), and they can greatly assist in acknowledging and mitigating the environmental impact of litter. Litter app data, such as the Litterati, are available for study through a global map only; these data are not available for download, and it is not clear whether irrelevant hashtags have been eliminated. Instagram and Twitter open-source geospatial data are available for download; however, these are considered inaccurate, computationally challenging, and impossible to quantify. Therefore, the resulting data are of poor quality. Other downloadable geospatial data (e.g., Marine Debris Tracker8 and Clean Swell10) are focused on marine- rather than terrestrial litter. Therefore, accurate terrestrial geospatial documentation of litter distribution is needed to improve environmental awareness. The current research employed citizen science to examine litter distribution in Lethbridge, Alberta, Canada, using the OpenLitterMap (OLM) app. The OLM app is an application used to track litter worldwide, and it can mark litter locations through photo georeferencing, which can be presented through GIS-designed maps. The OLM app provides open-source data that can be downloaded. It also offers information on various litter types and “hot-spots” areas where litter accumulates. In this study, Lethbridge College students collected litter data with the OLM app. The students produced GIS Story Maps (interactive web GIS illustrations) and presented these to school children to improve awareness of litter's impact on environmental health. Preliminary results indicate that towards the Lethbridge Coulees’ (valleys) East edges, the amount of litter significantly increased due to shrubs’ presence, that acted as litter catches. As wind generally travels from west to east in Lethbridge, litter in West-Lethbridge often finds its way down in the east part of the coulees. The students’ documented various litter types, while the majority (75%) included plastic and paper food packaging. The students also found metal wires, broken glass, plastic bottles, golf balls, and tires. Presentations of the Story Maps to school children had a significant impact, as the children voluntarily collected litter during school recess, and they were looking into solutions to reduce litter. Further litter distribution documentation through Citizen Science is needed to improve public awareness. Additionally, future research will be focused on Drone imagery of highly concentrated litter areas. Finally, a time series analysis of litter distribution will help us determine whether public education through Citizen Science and Story Maps can assist in reducing litter and reaching a cleaner and healthier environment.Keywords: citizen science, litter pollution, Open Litter Map, GIS Story Map
Procedia PDF Downloads 79487 Accelerated Carbonation of Construction Materials by Using Slag from Steel and Metal Production as Substitute for Conventional Raw Materials
Authors: Karen Fuchs, Michael Prokein, Nils Mölders, Manfred Renner, Eckhard Weidner
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Due to the high CO₂ emissions, the energy consumption for the production of sand-lime bricks is of great concern. Especially the production of quicklime from limestone and the energy consumption for hydrothermal curing contribute to high CO₂ emissions. Hydrothermal curing is carried out under a saturated steam atmosphere at about 15 bar and 200°C for 12 hours. Therefore, we are investigating the opportunity to replace quicklime and sand in the production of building materials with different types of slag as calcium-rich waste from steel production. We are also investigating the possibility of substituting conventional hydrothermal curing with CO₂ curing. Six different slags (Linz-Donawitz (LD), ferrochrome (FeCr), ladle (LS), stainless steel (SS), ladle furnace (LF), electric arc furnace (EAF)) provided by "thyssenkrupp MillServices & Systems GmbH" were ground at "Loesche GmbH". Cylindrical blocks with a diameter of 100 mm were pressed at 12 MPa. The composition of the blocks varied between pure slag and mixtures of slag and sand. The effects of pressure, temperature, and time on the CO₂ curing process were studied in a 2-liter high-pressure autoclave. Pressures between 0.1 and 5 MPa, temperatures between 25 and 140°C, and curing times between 1 and 100 hours were considered. The quality of the CO₂-cured blocks was determined by measuring the compressive strength by "Ruhrbaustoffwerke GmbH & Co. KG." The degree of carbonation was determined by total inorganic carbon (TIC) and X-ray diffraction (XRD) measurements. The pH trends in the cross-section of the blocks were monitored using phenolphthalein as a liquid pH indicator. The parameter set that yielded the best performing material was tested on all slag types. In addition, the method was scaled to steel slag-based building blocks (240 mm x 115 mm x 60 mm) provided by "Ruhrbaustoffwerke GmbH & Co. KG" and CO₂-cured in a 20-liter high-pressure autoclave. The results show that CO₂ curing of building blocks consisting of pure wetted LD slag leads to severe cracking of the cylindrical specimens. The high CO₂ uptake leads to an expansion of the specimens. However, if LD slag is used only proportionally to replace quicklime completely and sand proportionally, dimensionally stable bricks with high compressive strength are produced. The tests to determine the optimum pressure and temperature show 2 MPa and 50°C as promising parameters for the CO₂ curing process. At these parameters and after 3 h, the compressive strength of LD slag blocks reaches the highest average value of almost 50 N/mm². This is more than double that of conventional sand-lime bricks. Longer CO₂ curing times do not result in higher compressive strengths. XRD and TIC measurements confirmed the formation of carbonates. All tested slag-based bricks show higher compressive strengths compared to conventional sand-lime bricks. However, the type of slag has a significant influence on the compressive strength values. The results of the tests in the 20-liter plant agreed well with the results of the 2-liter tests. With its comparatively moderate operating conditions, the CO₂ curing process has a high potential for saving CO₂ emissions.Keywords: CO₂ curing, carbonation, CCU, steel slag
Procedia PDF Downloads 104486 Serum Sickness-Like Reaction to D-Mannose Supplement
Authors: Emma Plante, Charles Ekwunwa, Diego Illanes
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Introduction: Serum Sickness-Like Reaction (SSLR) is an inflammatory immune response characterized by a rash, polyarthralgias, and fever. SSLR usually occurs in response to a new medication (most commonly antibiotics, anticonvulsants, or antiinflammatory agents) and is believed to involve the formation of drug-specific immune complexes. Here we present a case of a 16-year-old female patient who developed an SSLR in response to the D-mannose-containing over-the-counter supplement, Uqora, used to promote bladder health. Methodology: The methodology for this study included a thorough literature search for other cases of SSLR associated with D-Mannose containing products. Data collection was performed through a review of the patient’s medical record, including history, physical examination, relevant laboratory results, and treatment plan. Findings: A 16-year-old female with a history of overactive bladder and anemia presented with a diffuse urticarial rash, headaches, joint pain, and swelling for three days. Her medications included oral contraceptive pills, iron, mirabegron, UQora, and a probiotic. Physical examination revealed a diffuse urticarial rash, and her musculoskeletal exam revealed swelling and tenderness in her wrists. Her CBC, basic metabolic panel, liver function panel, lyme titers, and urinalysis were all within normal limits. The patient was referred to an allergist, who diagnosed her with SSLR. All medications were discontinued, and she was treated with a 7-day course of prednisone and cetirizine. Her symptoms resolved, and her medications were slowly resumed sequentially over several months. However, UQora triggered a recurrence of her symptoms, and it was identified as the culprit medication. Consequently, UQora was permanently discontinued, and the patient has remained symptom-free. Conclusion: This case report describes the first documented case of SSLR caused by UQora (active ingredient D-mannose). D-Mannose is a monosaccharide found in many plants and fruits, and it is commonly used to prevent urinary tract infections. While the clinical features and timeline, in this case, were typical of SSLR, UQora as the trigger was highly unusual. Clinicians should be aware of the diverse triggers of SSLR and the importance of prompt identification and management to enhance patient safety. It is possible D-mannose was not the trigger, and further research is necessary to better understand the potential therapeutic applications of D-mannose, as well as the potential risks and interactions.Keywords: serum sickness-like reaction, d-mannose, hypersensitivity reaction, urticaria
Procedia PDF Downloads 94485 Development and application of Humidity-Responsive Controlled Release Active Packaging Based on Electrospinning Nanofibers and In Situ Growth Polymeric Film in Food preservation
Authors: Jin Yue
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Fresh produces especially fruits, vegetables, meats and aquatic products have limited shelf life and are highly susceptible to deterioration. Essential oils (EOs) extracted from plants have excellent antioxidant and broad-spectrum antibacterial activities, and they can play as natural food preservatives. But EOs are volatile, water insoluble, pungent, and easily decomposing under light and heat. Many approaches have been developed to improve the solubility and stability of EOs such as polymeric film, coating, nanoparticles, nano-emulsions and nanofibers. Construction of active packaging film which can incorporate EOs with high loading efficiency and controlled release of EOs has received great attention. It is still difficult to achieve accurate release of antibacterial compounds at specific target locations in active packaging. In this research, a relative humidity-responsive packaging material was designed, employing the electrospinning technique to fabricate a nanofibrous film loaded with a 4-terpineol/β-cyclodextrin inclusion complexes (4-TA/β-CD ICs). Functioning as an innovative food packaging material, the film demonstrated commendable attributes including pleasing appearance, thermal stability, mechanical properties, and effective barrier properties. The incorporation of inclusion complexes greatly enhanced the antioxidant and antibacterial activity of the film, particularly against Shewanella putrefaciens, with an inhibitory efficiency of up to 65%. Crucially, the film realized controlled release of 4-TA under 98% high relative humidity conditions by inducing the plasticization of polymers caused by water molecules, swelling of polymer chains, and destruction of hydrogen bonds within the cyclodextrin inclusion complex. This film with a long-term antimicrobial effect successfully extended the shelf life of Litopenaeus vannamei shrimp to 7 days at 4 °C. To further improve the loading efficiency and long-acting release of EOs, we synthesized the γ-cyclodextrin-metal organic frameworks (γ-CD-MOFs), and then efficiently anchored γ-CD-MOFs on chitosan-cellulose (CS-CEL) composite film by in situ growth method for controlled releasing of carvacrol (CAR). We found that the growth efficiency of γ-CD-MOFs was the highest when the concentration of CEL dispersion was 5%. The anchoring of γ-CD-MOFs on CS-CEL film significantly improved the surface area of CS-CEL film from 1.0294 m2/g to 43.3458 m2/g. The molecular docking and 1H NMR spectra indicated that γ-CD-MOF has better complexing and stabilizing ability for CAR molecules than γ-CD. In addition, the release of CAR reached 99.71±0.22% on the 10th day, while under 22% RH, the release pattern of CAR was a plateau with 14.71 ± 4.46%. The inhibition rate of this film against E. coli, S. aureus and B. cinerea was more than 99%, and extended the shelf life of strawberries to 7 days. By incorporating the merits of natural biopolymers and MOFs, this active packaging offers great potential as a substitute for traditional packaging materials.Keywords: active packaging, antibacterial activity, controlled release, essential oils, food quality control
Procedia PDF Downloads 64484 Water Desalination by Membrane Distillation with MFI Zeolite Membranes
Authors: Angelo Garofalo, Laura Donato, Maria Concetta Carnevale, Enrico Drioli, Omar Alharbi, Saad Aljlil, Alessandra Criscuoli, Catia Algieri
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Nowadays, water scarcity may be considered one of the most important and serious questions concerning our community: in fact, there is a remarkable mismatch between water supply and water demand. Exploitation of natural fresh water resources combined with higher water demand has led to an increased requirement for alternative water resources. In this context, desalination provides such an alternative source, offering water otherwise not accessible for irrigational, industrial and municipal use. Considering the various drawbacks of the polymeric membranes, zeolite membranes represent a potential device for water desalination owing to their high thermal and chemical stability. In this area wide attention was focused on the MFI (silicalite, ZSM-5) membranes, having a pore size lower (about 5.5 Å) than the major kinetic diameters of hydrated ions. In the present work, a scale-up for the preparation of supported silicalite membranes was performed. Therefore, tubular membranes 30 cm long were synthesized by using the secondary growth method coupled with the cross flow seeding procedure. The secondary growth presents two steps: seeding and growth of zeolite crystals on the support. This process, decoupling zeolite nucleation from crystals growth, permits to control the conditions of each step separately. The seeding procedure consists of a cross-flow filtration through a porous support coupled with the support rotation and tilting. The combination of these three different aspects allows a homogeneous and uniform coverage of the support with the zeolite seeds. After characterization by scanning electron microscope (SEM), X-ray diffractometry (XRD) and Energy-dispersive X-ray (EDX) analysis, the prepared membranes were tested by means of single gas permeation and then by Vacuum Membrane Distillation (VMD) using both deionized water and NaCl solutions. The experimental results evidenced the possibility to perform the scale up for the preparation of almost defect free silicalite membranes. VMD tests indicated the possibility to prepare membranes that exhibit interesting performance in terms of fluxes and salt rejections for concentrations from 0.2 M to 0.9 M. Furthermore, it was possible to restore the original performance of the membrane after an identified cleaning procedure. Acknowledgements: The authors gratefully acknowledge the support of the King Abdulaziz City for Science and Technology (KACST) for funding the research Project 895/33 entitled ‘Preparation and Characterization of Zeolite Membranes for Water Treatment’.Keywords: desalination, MFI membranes, secondary growth, vacuum membrane distillation
Procedia PDF Downloads 255483 Bioaccessible Phenolics, Phenolic Bioaccessibility and Antioxidant Activity of Pumpkin Flour
Authors: Emine Aydin, Duygu Gocmen
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Pumpkin flour (PF) has a long shelf life and can be used as a nutritive, functional (antioxidant properties, phenolic contents, etc.) and coloring agent in many food items, especially in bakery products, sausages, instant noodles, pasta and flour mixes. Pre-treatment before drying is one of the most important factors affecting the quality of a final powdered product. Pretreatment, such as soaking in a bisulfite solution, provides that total carotenoids in raw materials rich in carotenoids, especially pumpkins, are retained in the dried product. This is due to the beneficial effect of antioxidant additives in the protection of carotenoids in the dehydrated plant foods. The oxygen present in the medium is removed by the radical SO₂, and thus the carotene degradation caused by the molecular oxygen is inhibited by the presence of SO₂. In this study, pumpkin flours (PFs) produced by two different applications (with or without metabisulfite pre-treatment) and then dried in a freeze dryer. The phenolic contents and antioxidant activities of pumpkin flour were determined. In addition to this, the compound of bioavailable phenolic substances which is obtained by PF has also been investigated using in vitro methods. As a result of researches made in recent years, it has been determined that all nutrients taken with foodstuffs are not bioavailable. Bioavailability changes depending on physical properties, chemical compounds, and capacities of individual digestion of foods. Therefore in this study; bioaccessible phenolics and phenolic bioaccessibility were also determined. The phenolics of the samples with metabisulfite application were higher than those of the samples without metabisulfite pre-treatment. Soaking in metabisulfite solution might have a protective effect for phenolic compounds. Phenolics bioaccessibility of pumpkin flours was investigated in order to assess pumpkin flour as sources of accessible phenolics. The higher bioaccessible phenolics (384.19 mg of GAE 100g⁻¹ DW) and phenolic bioaccessibility values (33.65 mL 100 mL⁻¹) were observed in the pumpkin flour with metabisulfite pre-treatment. Metabisulfite application caused an increase in bioaccessible phenolics of pumpkin flour. According to all assay (ABTS, CUPRAC, DPPH, and FRAP) results, both free and bound phenolics of pumpkin flour with metabisulfite pre-treatment had higher antioxidant activity than those of the sample without metabisulfite pre-treatment. The samples subjected to MS pre-treatment exhibited higher antioxidant activities than those of the samples without MS pre-treatment, this possibly due to higher phenolic contents of the samples with metabisulfite applications. As a result, metabisulfite application caused an increase in phenolic contents, bioaccessible phenolics, phenolic bioaccessibility and antioxidant activities of pumpkin flour. It can be said that pumpkin flour can be used as an alternative functional and nutritional ingredient in bakery products, dairy products (yoghurt, ice-cream), soups, sauces, infant formulae, confectionery, etc.Keywords: pumpkin flour, bioaccessible phenolics, phenolic bioaccessibility, antioxidant activity
Procedia PDF Downloads 325482 Oblique Radiative Solar Nano-Polymer Gel Coating Heat Transfer and Slip Flow: Manufacturing Simulation
Authors: Anwar Beg, Sireetorn Kuharat, Rashid Mehmood, Rabil Tabassum, Meisam Babaie
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Nano-polymeric solar paints and sol-gels have emerged as a major new development in solar cell/collector coatings offering significant improvements in durability, anti-corrosion and thermal efficiency. They also exhibit substantial viscosity variation with temperature which can be exploited in solar collector designs. Modern manufacturing processes for such nano-rheological materials frequently employ stagnation flow dynamics under high temperature which invokes radiative heat transfer. Motivated by elaborating in further detail the nanoscale heat, mass and momentum characteristics of such sol gels, the present article presents a mathematical and computational study of the steady, two-dimensional, non-aligned thermo-fluid boundary layer transport of copper metal-doped water-based nano-polymeric sol gels under radiative heat flux. To simulate real nano-polymer boundary interface dynamics, thermal slip is analysed at the wall. A temperature-dependent viscosity is also considered. The Tiwari-Das nanofluid model is deployed which features a volume fraction for the nanoparticle concentration. This approach also features a Maxwell-Garnet model for the nanofluid thermal conductivity. The conservation equations for mass, normal and tangential momentum and energy (heat) are normalized via appropriate transformations to generate a multi-degree, ordinary differential, non-linear, coupled boundary value problem. Numerical solutions are obtained via the stable, efficient Runge-Kutta-Fehlberg scheme with shooting quadrature in MATLAB symbolic software. Validation of solutions is achieved with a Variational Iterative Method (VIM) utilizing Langrangian multipliers. The impact of key emerging dimensionless parameters i.e. obliqueness parameter, radiation-conduction Rosseland number (Rd), thermal slip parameter (α), viscosity parameter (m), nanoparticles volume fraction (ϕ) on non-dimensional normal and tangential velocity components, temperature, wall shear stress, local heat flux and streamline distributions is visualized graphically. Shear stress and temperature are boosted with increasing radiative effect whereas local heat flux is reduced. Increasing wall thermal slip parameter depletes temperatures. With greater volume fraction of copper nanoparticles temperature and thermal boundary layer thickness is elevated. Streamlines are found to be skewed markedly towards the left with positive obliqueness parameter.Keywords: non-orthogonal stagnation-point heat transfer, solar nano-polymer coating, MATLAB numerical quadrature, Variational Iterative Method (VIM)
Procedia PDF Downloads 135481 Sentiment Analysis of Creative Tourism Experiences: The Case of Girona, Spain
Authors: Ariadna Gassiot, Raquel Camprubi, Lluis Coromina
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Creative tourism involves the participation of tourists in the co-creation of their own experiences in a tourism destination. Consequently, creative tourists move from a passive behavior to an active behavior, and tourism destinations address this type of tourism by changing the scenario and making tourists learn and participate while they travel instead of merely offering tourism products and services to them. In creative tourism experiences, tourists are in close contact with locals and their culture. In destinations where culture (i.e. food, heritage, etc.) is the basis of their offer, such as Girona, Spain, tourism stakeholders must especially consider, analyze, and further foster the co-creation of authentic tourism experiences. They should focus on discovering more about these experiences, their main attributes, visitors’ opinions, etc. Creative tourists do not only participate while they travel around the world, but they also have and active post-travel behavior. They feel free to write about tourism experiences in different channels. User-generated content becomes crucial for any tourism destination when analyzing the market, making decisions, planning strategies, and when addressing issues, such as their reputation and performance. Sentiment analysis is a methodology used to automatically analyze semantic relationships and meanings in texts, so it is a way to extract tourists’ emotions and feelings. Tourists normally express their views and opinions regarding tourism products and services. They may express positive, neutral or negative feelings towards these products or services. For example, they may express anger, love, hate, sadness or joy towards tourism services and products. They may also express feelings through verbs, nouns, adverbs, adjectives, among others. Sentiment analysis may help tourism professionals in a range of areas, from marketing to customer service. For example, sentiment analysis allows tourism stakeholders to forecast tourism expenditure and tourist arrivals, or to analyze tourists’ profile. While there is an increasing presence of creativity in tourists’ experiences, there is also an increasing need to explore tourists’ expressions about these experiences. There is a need to know how they feel about participating in specific tourism activities. Thus, the main objective of this study is to analyze the meanings, emotions and feelings that tourists express about their creative experiences in Girona, Spain. To do so, sentiment analysis methodology is used. Results show the diversity of tourists who actively participate in tourism in Girona. Their opinions refer both to tangible aspects (e.g. food, museums, etc.) and to intangible aspects (e.g. friendliness, nightlife, etc.) of tourism experiences. Tourists express love, likeliness and other sentiments towards tourism products and services in Girona. This study can help tourism stakeholders in understanding tourists’ experiences and feelings. Consequently, they can offer more customized products and services and they can efficiently make them participate in the co-creation of their own tourism experiences.Keywords: creative tourism, sentiment analysis, text mining, user-generated content
Procedia PDF Downloads 180480 Periareolar Zigzag Incision in the Conservative Surgical Treatment of Breast Cancer
Authors: Beom-Seok Ko, Yoo-Seok Kim, Woo-Sung Lim, Ku-Sang Kim, Hyun-Ah Kim, Jin-Sun Lee, An-Bok Lee, Jin-Gu Bong, Tae-Hyun Kim, Sei-Hyun Ahn
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Background: Breast conserving surgery (BCS) followed by radiation therapy is today standard therapy for early breast cancer. It is safe therapeutic procedure in early breast cancers, because it provides the same level of overall survival as mastectomy. There are a number of different types of incisions used to BCS. Avoiding scars on the breast is women’s desire. Numerous minimal approaches have evolved due to this concern. Periareolar incision is often used when the small tumor relatively close to the nipple. But periareolar incision has a disadvantages include limited exposure of the surgical field. In plastic surgery, various methods such as zigzag incisions have been recommended to achieve satisfactory esthetic results. Periareolar zigzag incision has the advantage of not only good surgical field but also contributed to better surgical scars. The purpose of this study was to evaluate the oncological safety of procedures by studying the status of the surgical margins of the excised tumor specimen and reduces the need for further surgery. Methods: Between January 2016 and September 2016, 148 women with breast cancer underwent BCS or mastectomy by the same surgeon in ASAN medical center. Patients with exclusion criteria were excluded from this study if they had a bilateral breast cancer or underwent resection of the other tumors or taken axillary dissection or performed other incision methods. Periareolar zigzag incision was performed and excision margins of the specimen were identified frozen sections and paraffin-embedded or permanent sections in all patients in this study. We retrospectively analyzed tumor characteristics, the operative time, size of specimen, the distance from the tumor to nipple. Results: A total of 148 patients were reviewed, 72 included in the final analysis, 76 excluded. The mean age of the patients was 52.6 (range 25-19 years), median tumor size was 1.6 cm (range, 0.2-8.8), median tumor distance from the nipple was 4.0 cm (range, 1.0-9.0), median excised specimen sized was 5.1 cm (range, 2.8-15.0), median operation time was 70.0 minute (range, 39-138). All patients were discharged with no sign of infection or skin necrosis. Free resection margin was confirmed by frozen biopsy and permanent biopsy in all samples. There were no patients underwent reoperation. Conclusions: We suggest that periareolar zigzag incision can provide a good surgical field to remove a relatively large tumor and may provide cosmetically good outcomes.Keywords: periareolar zigzag incision, breast conserving surgery, breast cancer, resection margin
Procedia PDF Downloads 230479 Sovereign Debt Restructuring: A Study of the Inadequacies of the Contractual Approach
Authors: Salamah Ansari
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In absence of a comprehensive international legal regime for sovereign debt restructuring, majority of the complications arising from sovereign debt restructuring are frequently left to the uncertain market forces. The resort to market forces for sovereign debt restructuring has led to a phenomenal increase in litigations targeting assets of defaulting sovereign nations, internationally across jurisdictions with the first major wave of lawsuits against sovereigns in the 1980s with the Latin American crisis. Recent experiences substantiate that majority of obstacles faced during sovereign debt restructuring process are caused by inefficient creditor coordination and collective action problems. Collective action problems manifest as grab race, rush to exits, holdouts, the free rider problem and the rush to the courthouse. On defaulting, for a nation to successfully restructure its debt, all the creditors involved must accept some reduction in the value of their claims. As a single holdout creditor has the potential to undermine the restructuring process, hold-out creditors are snowballing with the increasing probability of earning high returns through litigations. This necessitates a mechanism to avoid holdout litigations and reinforce collective action on the part of the creditor. This can be done either through a statutory reform or through market-based contractual approach. In absence of an international sovereign bankruptcy regime, the impetus is mostly on inclusion of collective action clauses in debt contracts. The preference to contractual mechanisms vis- a vis a statutory approach can be explained with numerous reasons, but that's only part of the puzzle in trying to understand the economics of the underlying system. The contractual approach proposals advocate the inclusion of certain clauses in the debt contract for an orderly debt restructuring. These include clauses such as majority voting clauses, sharing clauses, non- acceleration clauses, initiation clauses, aggregation clauses, temporary stay on litigation clauses, priority financing clauses, and complete revelation of relevant information. However, voluntary market based contractual approach to debt workouts has its own complexities. It is a herculean task to enshrine clauses in debt contracts that are detailed enough to create an orderly debt restructuring mechanism while remaining attractive enough for creditors. Introduction of collective action clauses into debt contracts can reduce the barriers in efficient debt restructuring and also have the potential to improve the terms on which sovereigns are able to borrow. However, it should be borne in mind that such clauses are not a panacea to the huge institutional inadequacy that persists and may lead to worse restructuring outcomes.Keywords: sovereign debt restructuring, collective action clauses, hold out creditors, litigations
Procedia PDF Downloads 156478 Polar Nanoregions in Lead-Free Relaxor Ceramics: Unveiling through Impedance Spectroscopy
Authors: Mohammed Mesrar, Hamza El Malki, Hamza Mesrar
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In this study, ceramics of (1-x)(Na0.5Bi0.5)TiO3 x(K0.5 Bi0.5)TiO3 were synthesized through a conventional calcination process (solid-state method) at 1000°C for 4 hours, with x(%) values ranging from 0.0 to 100. Room temperature XRD patterns confirmed the phase formation of the samples. The Rietveld refinement method was employed to verify the morphotropic phase boundary (MPB) at x(%)=16-20. We investigated the average crystallite size and lattice strain using Scherrer's formula and Williamson-Hall (W-H) analysis. SEM image analyses provided additional evidence of the impact of doping on structural growth under low temperatures. Relaxation time extracted from Z″(f) and M″(f) spectra for x(%) = 0.0, 12, 16, 20, and 30 followed the Arrhenius law, revealing the presence of three distinct relaxation mechanisms with varying activation energies. The shoulder response in M″(f) indirectly indicated the existence of highly polarizable entities in the samples, serving as a signature of polar nanoregions (PNRs) within the grains.In this study, ceramics of (1-x)(Na0.5Bi0.5)TiO3 x(K0.5 Bi0.5)TiO3 were synthesized through a conventional calcination process (solid-state method) at 1000°C for 4 hours, with x(%) values ranging from 0.0 to 100. Room temperature XRD patterns confirmed the phase formation of the samples. The Rietveld refinement method was employed to verify the morphotropic phase boundary (MPB) at x(%)=16-20. We investigated the average crystallite size and lattice strain using Scherrer's formula and Williamson-Hall (W-H) analysis. SEM image analyses provided additional evidence of the impact of doping on structural growth under low temperatures. Relaxation time extracted from Z″(f) and M″(f) spectra for x(%) = 0.0, 12, 16, 20, and 30 followed the Arrhenius law, revealing the presence of three distinct relaxation mechanisms with varying activation energies. The shoulder response in M″(f) indirectly indicated the existence of highly polarizable entities in the samples, serving as a signature of polar nanoregions (PNRs) within the grains.Keywords: (1-x)(Na0.5Bi0.5)TiO3 x(K0.5 Bi0.5)TiO3, Rietveld refinement, Scanning electron microscopy (SEM), Williamson-Hall plots, charge density distribution, dielectric properties
Procedia PDF Downloads 63477 Metformin Protects Cardiac Muscle against the Pro-Apoptotic Effects of Hyperglycaemia, Elevated Fatty Acid and Nicotine
Authors: Christopher R. Triggle, Hong Ding, Khaled Machaca, Gnanapragasam Arunachalam
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The antidiabetic drug, metformin, has been in clinical use for over 50 years and remains the first choice drug for the treatment of type two diabetes. In addition to its effectiveness as an oral anti-hyperglycaemic drug metformin also possesses vasculoprotective effects that are assumed to be secondary to its ability to reduce insulin resistance and control glycated hemoglobin levels; however, recent data from our laboratory indicate that metformin also has direct vasoprotective effects that are mediated, at least in part, via the anti-ageing gene, SIRT1. Diabetes is a major risk factor for the development of cardiovascular disease (CVD) and it is also well established that tobacco use further enhances the risk of CVD; however, it is not known whether treatment with metformin can offset the negative effects of diabetes and tobacco use on cardiac function. The current study was therefore designed to investigate 1: the effects of hyperglycaemia (HG) either alone or in the presence of elevated fatty acids (palmitate) and nicotine on the protein expression levels of the deacetylase sirtuin 1 (the protein product of SIRT1), anti-apoptotic Bcl-2, pro-apoptotic BIM and the pro-apoptotic, tumour suppressor protein, acetylated p53 in cardiomyocytes. 2: the ability of metformin to prevent the detrimental effects of HG, palmitate and nicotine on cardiomyocyte survival. Cell culture protocols were designed using a rat cardiomyocyte cell line, H9c2, either under normal glycaemic (NG) conditions of 5.5mM glucose, or hyperglycaemic conditions (HG) of 25mM glucose with, or without, added palmitate (250μM) or nicotine (1.0mM) for 24h. Immuno-blotting was used to detect the expression of sirtuin 1, Bcl-2, BIM, acetylated (Ac)-p53, p53 with β-actin used as the reference protein. Exposure to HG, palmitate, or nicotine alone significantly reduced expression of sirtuin1, Bcl-2 and raised the expression levels of acetylated p53 and BIM; however, the combination of HG, palmitate and nicotine had a synergistic effect to significantly suppress the expression levels of sirtuin 1 and Bcl-2, but further enhanced the expression of Ac-p53, and BIM. The inclusion of 1000μM, but not 50μM, metformin in the H9c2 cell culture protocol prevented the effects of HG, palmitate and nicotine on the pro-apoptotic pathways. Collectively these data indicate that metformin, in addition to its anti-hyperglycaemic and vasculoprotective properties, also has direct cardioprotective actions that offset the negative effects of hyerglycaemia, elevated free fatty acids and nicotine on cardiac cell survival. These data are of particular significance for the treatment of patients with diabetes who are also smokers as the inclusion of metformin in their therapeutic treatment plan should help reduce cardiac-related morbidity and mortality.Keywords: apoptosis, cardiac muscle, diabetes, metformin, nicotine
Procedia PDF Downloads 317476 Early Adolescents Motivation and Engagement Levels in Learning in Low Socio-Economic Districts in Sri Lanka (Based on T-Tests Results)
Authors: Ruwandika Perera
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Even though the Sri Lankan government provides a reasonable level of support for students at all levels of the school system, for example, free education, textbooks, school uniforms, subsidized public transportation, and school meals, low participation in learning among secondary students is an issue warranting investigation, particularly in low socio-economic districts. This study attempted to determine the levels of motivation and engagement amongst students in a number of schools in two low socio-economic districts of Sri Lanka. This study employed quantitative research design in an attempt to determine levels of motivation and engagement amongst Sri Lankan secondary school students. Motivation and Engagement Scale-Junior School (MES-JS) was administered among 100 Sinhala-medium and 100 Tamil-medium eighth-grade students (50 students from each gender). The mean age of the students was 12.8 years. Schools were represented by type 2 government schools located in Monaragala and Nuwara Eliya districts in Sri Lanka. Confirmatory factor analysis (CFA) was conducted to measure the construct validity of the scale. Since this did not provide a robust solution, exploratory factor analysis (EFA) was conducted. Four factors were identified; Failure Avoidance and Anxiety (FAA), Positive Motivation (PM), Uncertain Control (UC), and Positive Engagement (PE). An independent-samples t-test was conducted to compare PM, PE, FAA, and UC in gender and ethnic groups. There was no significant difference identified for PE, FAA, and UC scales based upon gender. These results indicate that for the participants in this study, there were no significant differences based on gender in the levels of failure avoidance and anxiety, uncertain control, and positive engagement in the school experience. But, the result for the PM scale was close to significant, indicating there may be differences based on gender for positive motivation. A significant difference exists for all scales based on ethnicity, with the mean result for the Tamil students being significantly higher than that for the Sinhala students. These results indicate those Sinhala-medium students’ levels of positive motivation and positive engagement in learning was lower than Tamil-medium students. Also, these results indicate those Tamil-medium students’ levels of failure avoidance, anxiety, and uncertain control was higher than Sinhala-medium students. It could be concluded that male students levels of PM were significantly lower than female students. Also, Sinhala-medium students’ levels of PM and PE was lower than Tamil-medium students, and Tamil-medium students levels of FAA and UC was significantly higher than Sinhala-medium students. Thus, there might be particular school-related conditions affecting this situation, which are related to early adolescents’ motivation and engagement in learning.Keywords: early adolescents, engagement, low socio-economic districts, motivation
Procedia PDF Downloads 163475 Effects of Acacia Honey Drink Ingestion during Rehydration after Exercise Compared to Sports Drink on Physiological Parameters and Subsequent Running Performance in the Heat
Authors: Foong Kiew Ooi, Aidi Naim Mohamad Samsani, Chee Keong Chen, Mohamed Saat Ismail
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Introduction: Prolonged exercise in a hot and humid environment can result in glycogen depletion and associated with loss of body fluid. Carbohydrate contained in sports beverages is beneficial for improving sports performance and preventing dehydration. Carbohydrate contained in honey is believed can be served as an alternative form of carbohydrate for enhancing sports performance. Objective: To investigate the effectiveness of honey drink compared to sports drink as a recovery aid for running performance and physiological parameters in the heat. Method: Ten male recreational athletes (age: 22.2 ± 2.0 years, VO2max: 51.5 ± 3.7 ml.kg-1.min-1) participated in this randomized cross-over study. On each trial, participants were required to run for 1 hour in the glycogen depletion phase (Run-1), followed by a rehydration phase for 2 hours and subsequently a 20 minutes time trial performance (Run-2). During Run-1, subjects were required to run on the treadmill in the heat (31°C) with 70% relative humidity at 70 % of their VO2max. During rehydration phase, participants drank either honey drink or sports drink, or plain water with amount equivalent to 150% of body weight loss in dispersed interval (60 %, 50 % and 40 %) at 0 min, 30 min and 60 min respectively. Subsequently, time trial was performed by the participants in 20 minutes and the longest distance covered was recorded. Physiological parameters were analysed using two-way ANOVA with repeated measure and time trial performance was analysed using one-way ANOVA. Results: Result showed that Acacia honey elicited a better time trial performance with significantly longer distance compared to water trial (P<0.05). However, there was no significant difference between Acacia honey and sport drink trials (P > 0.05). Acacia honey and sports drink trials elicited 249 m (8.24 %) and 211 m (6.79 %) longer in distance compared to the water trial respectively. For physiological parameters, plasma glucose, plasma insulin and plasma free fatty acids in Acacia honey and sports drink trials were significantly higher compared to the water trial respectively during rehydration phase and time trial running performance phase. There were no significant differences in body weight changes, oxygen uptake, hematocrit, plasma volume changes and plasma cortisol in all the trials. Conclusion: Acacia honey elicited greatest beneficial effects on sports performance among the drinks, thus it has potential to be used for rehydration in athletes who train and compete in hot environment.Keywords: honey drink, rehydration, sports performance, plasma glucose, plasma insulin, plasma cortisol
Procedia PDF Downloads 309474 Molecular Dynamics Study of Ferrocene in Low and Room Temperatures
Authors: Feng Wang, Vladislav Vasilyev
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Ferrocene (Fe(C5H5)2, i.e., di-cyclopentadienyle iron (FeCp2) or Fc) is a unique example of ‘wrong but seminal’ in chemistry history. It has significant applications in a number of areas such as homogeneous catalysis, polymer chemistry, molecular sensing, and nonlinear optical materials. However, the ‘molecular carousel’ has been a ‘notoriously difficult example’ and subject to long debate for its conformation and properties. Ferrocene is a dynamic molecule. As a result, understanding of the dynamical properties of ferrocene is very important to understand the conformational properties of Fc. In the present study, molecular dynamic (MD) simulations are performed. In the simulation, we use 5 geometrical parameters to define the overall conformation of Fc and all the rest is a thermal noise. The five parameters are defined as: three parameters d---the distance between two Cp planes, α and δ to define the relative positions of the Cp planes, in which α is the angle of the Cp tilt and δ the angle the two Cp plane rotation like a carousel. Two parameters to position the Fe atom between two Cps, i.e., d1 for Fe-Cp1 and d2 for Fe-Cp2 distances. Our preliminary MD simulation discovered the five parameters behave differently. Distances of Fe to the Cp planes show that they are independent, practically identical without correlation. The relative position of two Cp rings, α, indicates that the two Cp planes are most likely not in a parallel position, rather, they tilt in a small angle α≠ 0°. The mean plane dihedral angle δ ≠ 0°. Moreover, δ is neither 0° nor 36°, indicating under those conditions, Fc is neither in a perfect eclipsed structure nor a perfect staggered structure. The simulations show that when the temperature is above 80K, the conformers are virtually in free rotations, A very interesting result from the MD simulation is the five C-Fe bond distances from the same Cp ring. They are surprisingly not identical but in three groups of 2, 2 and 1. We describe the pentagon formed by five carbon atoms as ‘turtle swimming’ for the motion of the Cp rings of Fc as shown in their dynamical animation video. The Fe- C(1) and Fe-C(2) which are identical as ‘the turtle back legs’, Fe-C(3) and Fe-C(4) which are also identical as turtle front paws’, and Fe-C(5) ---’the turtle head’. Such as ‘turtle swimming’ analog may be able to explain the single substituted derivatives of Fc. Again, the mean Fe-C distance obtained from MD simulation is larger than the quantum mechanically calculated Fe-C distances for eclipsed and staggered Fc, with larger deviation with respect to the eclipsed Fc than the staggered Fc. The same trend is obtained for the five Fe-C-H angles from same Cp ring of Fc. The simulated mean IR spectrum at 7K shows split spectral peaks at approximately 470 cm-1 and 488 cm-1, in excellent agreement with quantum mechanically calculated gas phase IR spectrum for eclipsed Fc. As the temperature increases over 80K, the clearly splitting IR spectrum become a very board single peak. Preliminary MD results will be presented.Keywords: ferrocene conformation, molecular dynamics simulation, conformer orientation, eclipsed and staggered ferrocene
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