Search results for: chemical profile
Commenced in January 2007
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Paper Count: 6508

Search results for: chemical profile

5248 Effect of Dietary Fortification with Hibiscus Sabdariffa Calyces Meal on Egg Production and Egg Qualiy of Japanese Quail

Authors: Nomagugu Ndlovu, Kennedy H. Erlwanger, Eliton Chivandi

Abstract:

In order to enhance egg production and egg quality from layer poultry, producers use synthetic feed additives that enhance nutrient digestion and absorption in the gut. Synthetic feed additives have negative effects on consumer health hence the need to replace them with natural alternatives which are deemed safer for consumer health. Hibiscus sabdariffa calyces meal has hypolipidemic, probiotic and antioxidant activities; hence we investigated the effect of fortifying Japanese quail pullet diets with its calyces meal on egg production and egg quality. A standard Japanese quail layer diet was supplemented with H. sabdariffa calyces meal at 0%, 5% and 10% in diets 1, 2 and 3, respectively. Ninety, 5-week old Japanese quail hens were randomly allocated to and fed the layer diets for 56 days. Body mass, feed intake and egg mass, width, length, shell mass and thickness, yolk mass, height and diameter, albumen mass, length, width and height, and the proximate content and fatty acid profile of the egg albumen and yolk were determined. Supplemental fortification of the Japanese quail layer diet with H. sabdariffa calyces meal had no effect on growth performance and feed intake and conversion rate of the quail (P>0.05). The meal delayed the onset of laying and reduced (P < 0.0001) the number of eggs laid. It did not affect the external and internal egg quality parameters of Japanese quail (P > 0.05). Dietary fortification with H. sabdariffa calyces meal at 10% significantly increased the dry matter and reduced the fat content of the yolk and albumin of Japanese quail eggs (P < 0.05). Dietary H. sabdariffa calyces meal reduced the total omega 3 fatty acids in the yolk and significantly increased arachidonic acid (P = 0.0019), an omega 6 fatty acid. Inclusion of Hibiscus sabdariffa meal depressed egg production, suppressed omega 3 fatty acids and increased arachidonic acid thus, using it as a dietary supplement may result in losses to producers of Japanese quail eggs and may result in eggs whose fatty acid profile can compromise consumer health.

Keywords: quail, eggs, hibiscus sabdariffa, quality

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5247 Typology of the Physic-Chemical Quality of the Water of the Area of Touggourt Case: Aquifers of the Intercalary Continental and the Terminal Complex, S-E of Algeria

Authors: Habes Sameh, Bettahar Asma, Nezli Imad Eddine

Abstract:

The region of Touggourt is situated in the southern part is Algeria, it receives important quantities of waters, the latter are extracted from the fossil groundwater (the Intercalary Continental and the Terminal Complex). The mineralization of these waters of the Terminal Complex is between 3 and 6,5 g/l and for waters of Intercalary Continental is 1,8 and 8,7 g/l, thus it constitutes an obstacle as for its use. To highlight the origins of this mineralization, we used the hydrochemical tool. So the chemical analyses in our ownership, were treated by means of the software "Statistica", what allowed us to realize an analysis in main components (ACP), the latter showed a competition between sodic or magnesian chlorinated water and calcic bicarbonate water, rich in potassium for the TC, while for the IC, we have a competition between sodic or calcic chlorinated and magnesian water treated with copper sulphate waters. The simulation realized thermodynamics showed a variation of the index of saturation which do not exceed zero, for waters of two aquifer TC and IC, so indicating one under saturation of waters towards minerals, highlighting the influence of the geologic formation in the outcrop on the quality of waters. However, we notice that these waters remain acceptable for the irrigation of plants but must be treated before what are consumed by the human being.

Keywords: ACP, intercalary, continental, mineralization, SI, Terminal Complex

Procedia PDF Downloads 528
5246 Disparate Use of Chemical and Physical Restraints in the Emergency Department by Race/Ethnicity

Authors: Etta Conteh, Tracy Macintosh

Abstract:

Introduction: Restraints are often used in the Emergency Department when it is necessary for a patient to be restrained in order to decrease their agitation and better treat them. Chemical and physical restraints may be used on these patients at the discretion of the medical provider. Racism and injustice are rampant within our country, and medicine and healthcare are not spared. While racism and racial bias in medicine and healthcare have been studied, information on the differences in the use of restraints by race are scarce. Objective: The objective of this study is to determine if African Americans and Hispanic-American patients are restrained at higher rates compared to their White counterparts. Methods: This study will be carried out through a retrospective analysis utilizing the Hospital Corporation of America (HCA) national Emergency Department (ED) and inpatient database with patient visits from 2016-2019. All patient visits, with patients aged 18 years or older, will be reviewed, looking specifically for the race and the use and type of restraints. Other factors, such a pre-existing psychiatric condition, will be used for sub-analysis. Rationale: The outcome of this project will demonstrate the absence or presence of a racial disparity in the use of restraints in the Emergency Department. These results can be used as a foundation for improving racial equity in healthcare treatment.

Keywords: emergency medicine, public health, racism, restraint use

Procedia PDF Downloads 279
5245 Vulnerability Analysis for Risk Zones Boundary Definition to Support a Decision Making Process at CBRNE Operations

Authors: Aliaksei Patsekha, Michael Hohenberger, Harald Raupenstrauch

Abstract:

An effective emergency response to accidents with chemical, biological, radiological, nuclear, or explosive materials (CBRNE) that represent highly dynamic situations needs immediate actions within limited time, information and resources. The aim of the study is to provide the foundation for division of unsafe area into risk zones according to the impact of hazardous parameters (heat radiation, thermal dose, overpressure, chemical concentrations). A decision on the boundary values for three risk zones is based on the vulnerability analysis that covered a variety of accident scenarios containing the release of a toxic or flammable substance which either evaporates, ignites and/or explodes. Critical values are selected for the boundary definition of the Red, Orange and Yellow risk zones upon the examination of harmful effects that are likely to cause injuries of varying severity to people and different levels of damage to structures. The obtained results provide the basis for creating a comprehensive real-time risk map for a decision support at CBRNE operations.

Keywords: boundary values, CBRNE threats, decision making process, hazardous effects, vulnerability analysis, risk zones

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5244 Application of Crude Palm Oil Liquid Sludge Sewage On Maize (Zea mays. L) as Re-Cycle Possibility to Fertilizer

Authors: Hasan Basri Jumin, Henni Rosneti, Agusnimar

Abstract:

Crude palm oil liquid sludge sewage was treated to maize with 400 cc/plant could be increased mean relative growth rates, net assimilation rate, leaf area and dry weight of seed. There are indicated that 400 cc / plant treated to maize significantly increase the average of mean relative growth rates into 0.32 g.day-1. Net assimilation rates increase from 13.5 mg.m-2.day-1 into 34.5 mg.m-2.day-1, leaf area at 50 days after planting increase from 1419 cm-2 into 2458 cm-2 and dry weight of seed from 38 g per plant into 43 g per plant. Crude palm oil liquid sludge waste chemical analysis indicated that, there are no exceed threshold content of dangerous metals and biology effects. Cadmium content as heavy metal is lower than threshold of human healthy tolerance. Therefore, it has no syndrome effect to human health. Biological oxygen demands and chemical oxygen demands as indicators for micro-organism activities, there are under the threshold of human healthy tolerance.

Keywords: crude-palm-oil, fertilizer, liquid-sludge, maize, pollutant, waste

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5243 Biological Control of Sclerotium rolfsii, Damping-off Disease on Centella asiatica

Authors: K. Sunitra, T. Srisuda

Abstract:

Centella asiatica, asiatic pennywort is a medicinal herb plant used widely which held in herbal health care group. The problem of asiatic pennywort production is the outbreak of Sclerotium rolfsii causing a damp-off disease which caused plant stem turn yellowish, finally they begin to die and result in extremely damaging to growers. Therefore, the studies were caried out to control damping off with Trichoderma sp., Bacillus subtilis and fermented banana as compared to the control to suppress with bi-culture under the laboratory condition. It was found that Trichoderma harzianum showed the highest percentage of inbihition, 69.44%. The pot experiments in greenhouse condition showed that chemical had minimum of damping-off (31.54%) and highest yield (1.20 tons/rai) and following by Trichoderma harzianum and Bacillus subtilis treatment. Due to the chemical usage leaving toxic residues on plants and affect the human bodies. Trichoderma harzianum and Bacillus subtilis should be considered as alternatives which have percent of damp-off disease and yields as follows: 45.50 and 43.75%, and 1.12 and 1.09 tons/rai, respectively. These two products are known that they have no health risk for growers and consumers in the future.

Keywords: Centella asiatica, Sclerotium rolfsii, Trichoderma harzianum, Bacillus subtilis

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5242 Processing and Evaluation of Jute Fiber Reinforced Hybrid Composites

Authors: Mohammad W. Dewan, Jahangir Alam, Khurshida Sharmin

Abstract:

Synthetic fibers (carbon, glass, aramid, etc.) are generally utilized to make composite materials for better mechanical and thermal properties. However, they are expensive and non-biodegradable. In the perspective of Bangladesh, jute fibers are available, inexpensive, and comprising good mechanical properties. The improved properties (i.e., low cost, low density, eco-friendly) of natural fibers have made them a promising reinforcement in hybrid composites without sacrificing mechanical properties. In this study, jute and e-glass fiber reinforced hybrid composite materials are fabricated utilizing hand lay-up followed by a compression molding technique. Room temperature cured two-part epoxy resin is used as a matrix. Approximate 6-7 mm thick composite panels are fabricated utilizing 17 layers of woven glass and jute fibers with different fiber layering sequences- only jute, only glass, glass, and jute alternatively (g/j/g/j---) and 4 glass - 9 jute – 4 glass (4g-9j-4g). The fabricated composite panels are analyzed through fiber volume calculation, tensile test, bending test, and water absorption test. The hybridization of jute and glass fiber results in better tensile, bending, and water absorption properties than only jute fiber-reinforced composites, but inferior properties as compared to only glass fiber reinforced composites. Among different fiber layering sequences, 4g-9j-4g fibers layering sequence resulted in better tensile, bending, and water absorption properties. The effect of chemical treatment on the woven jute fiber and chopped glass microfiber infusion are also investigated in this study. Chemically treated jute fiber and 2 wt. % chopped glass microfiber infused hybrid composite shows about 12% improvements in flexural strength as compared to untreated and no micro-fiber infused hybrid composite panel. However, fiber chemical treatment and micro-filler do not have a significant effect on tensile strength.

Keywords: compression molding, chemical treatment, hybrid composites, mechanical properties

Procedia PDF Downloads 159
5241 Introduction of a New and Efficient Nematicide, Abamectin by Gyah Corporation, Iran, for Root-knot Nematodes Management Planning Programs

Authors: Shiva Mardani, Mehdi Nasr-Esfahani, Majid Olia, Hamid Molahosseini, Hamed Hassanzadeh Khankahdani

Abstract:

Plant-parasitic nematodes cause serious diseases on plants and effectively reduce food production in quality and quantity worldwide, with at least 17 nematode species in the three important and major genera, including Meloidogyne, Heterodera, and Pratylenchus. Root-knot nematodes (RKN), Meloidogyne spp. with the dominant species, Meloidogynejavanica, are considered as the important plant pathogens of agricultural products globally. The hosts range can be vegetables, bedding plants, grasses, shrubs, numerous weeds, and trees, including forests. In this study, chemical management was carried out on RKN, M. javanica, to investigate the efficacy of Iranian Abamectin insecticide product [acaricide Abamectin (Vermectin® 2% EC, Gyah Corp., Iran)] verses imported normal Abamectin available in the Iran markets [acaricide Abamectin (Vermectin® 1.8% EC, Cropstar Chemical Industry Co., Ltd.)] each of which at the rate of 8 L./ha, on Tomatoes, Solanumlycopersicum L., (No. 29-41, Dutch company Siemens) as a test plant, and the controls (infested to RKN and without any chemical pesticides treatments); and (sterile soil without any RKN and chemical pesticides treatments) at the greenhouse in Isfahan, Iran. The trails were repeated thrice. The results indicated a highly significant reduction in RKN population and an increase in biomass parameters at 1% level of significance, respectively. Relatively similar results were obtained in all the three experiments conducted on tomato root-knot nematodes. The treatments of Gyah-Abamectin (51.6%) and external Abamectin (40.4%) had the highest to least effect on reducing the number of larvae in the soil compared to the infected controls, respectively. Gyah-Abamectin by 44.1% and then external one by 31.9% had the highest effect on reducing the number of larvae and eggs in the root and 31.4% and 24.1% reduction in the number of galls compared to the infected controls, respectively. Based on priority, Gyah-Abamectin (47.4 % ) and external Abamectin (31.1 %) treatments had the highest effect on reducing the number of egg- masses in the root compared to the infected controls, with no significant difference between Gyah-Abamectin and external Abamectin. The highest reproduction of larvae and egg in the root was observed in the infected controls (75.5%) and the lowest in the healthy controls (0.0%). The highest reduction in the larval and egg reproduction in the roots compared to the infected controls was observed in Gyah-Abamectin and the lowest in the external one. Based on preference, Gyah-Abamectin (37.6%) and external Abamectin (26.9%) had the highest effect on the reduction of the larvae and egg reproduction in the root compared to the infected controls, respectively. Regarding growth parameters factors, the lowest stem length was observed in external Abamectin (51.9 cm), with nosignificantly different from Gyah-Abamectin and healthy controls. The highest root fresh weight was recorded in the infected controls (19.81 gr.) and the lowest in the healthy ones (9.81 gr.); the highest root length in the healthy controls (22.4 cm), and the lowest in the infected controls and external Abamectin (12.6 and 11.9 cm), respectively. Conclusively, the results of these three tests on tomato plants revealed that Gyah-Abamectin 2% compared to external Abamectin 1.8% is competitive in the chemical management of the root nematodes of these types of products and is a suitable alternative in this regard.

Keywords: solanum lycopersicum, vermectin, biomass, tomato

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5240 N Doped Multiwall Carbon Nanotubes Growth over a Ni Catalyst Substrate

Authors: Angie Quevedo, Juan Bussi, Nestor Tancredi, Juan Fajardo-Díaz, Florentino López-Urías, Emilio Muñóz-Sandoval

Abstract:

In this work, we study the carbon nanotubes (CNTs) formation by catalytic chemical vapor deposition (CCVD) over a catalyst with 20 % of Ni supported over La₂Zr₂O₇ (Ni20LZO). The high C solubility of Ni made it one of the most used in CNTs synthesis. Nevertheless, Ni presents also sintering and coalescence at high temperature. These troubles can be reduced by choosing a suitable support. We propose La₂Zr₂O₇ as for this matter since the incorporation of Ni by co-precipitation and calcination at 900 °C allows a good dispersion and interaction of the active metal (in the oxidized form, NiO) with this support. The CCVD was performed using 1 g of Ni20LZO at 950 °C during 30 min in Ar:H₂ atmosphere (2.5 L/min). The precursor, benzylamine, was added by a nebulizer-sprayer. X ray diffraction study shows the phase separation of NiO and La₂Zr₂O₇ after the calcination and the reduction to Ni after the synthesis. Raman spectra show D and G bands with a ID/IG ratio of 0.75. Elemental study verifies the incorporation of 1% of N. Thermogravimetric analysis shows the oxidation process start at around 450 °C. Future studies will determine the application potential of the samples.

Keywords: N doped carbon nanotubes, catalytic chemical vapor deposition, nickel catalyst, bimetallic oxide

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5239 Highly Responsive p-NiO/n-rGO Heterojunction Based Self-Powered UV Photodetectors

Authors: P. Joshna, Souvik Kundu

Abstract:

Detection of ultraviolet (UV) radiation is very important as it has exhibited a profound influence on humankind and other existences, including military equipment. In this work, a self-powered UV photodetector was reported based on oxides heterojunctions. The thin films of p-type nickel oxide (NiO) and n-type reduced graphene oxide (rGO) were used for the formation of p-n heterojunction. Low-Cost and low-temperature chemical synthesis was utilized to prepare the oxides, and the spin coating technique was employed to deposit those onto indium doped tin oxide (ITO) coated glass substrates. The top electrode platinum was deposited utilizing physical vapor evaporation technique. NiO offers strong UV absorption with high hole mobility, and rGO prevents the recombination rate by separating electrons out from the photogenerated carriers. Several structural characterizations such as x-ray diffraction, atomic force microscope, scanning electron microscope were used to study the materials crystallinity, microstructures, and surface roughness. On one side, the oxides were found to be polycrystalline in nature, and no secondary phases were present. On the other side, surface roughness was found to be low with no pit holes, which depicts the formation of high-quality oxides thin films. Whereas, x-ray photoelectron spectroscopy was employed to study the chemical compositions and oxidation structures. The electrical characterizations such as current-voltage and current response were also performed on the device to determine the responsivity, detectivity, and external quantum efficiency under dark and UV illumination. This p-n heterojunction device offered faster photoresponse and high on-off ratio under 365 nm UV light illumination of zero bias. The device based on the proposed architecture shows the efficacy of the oxides heterojunction for efficient UV photodetection under zero bias, which opens up a new path towards the development of self-powered photodetector for environment and health monitoring sector.

Keywords: chemical synthesis, oxides, photodetectors, spin coating

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5238 Chemical Characterization and Antioxidant Capacity of Flour From Two Soya Bean Cultivars (Glycine Max)

Authors: Meziani Samira, Menadi Noreddine, Labga Lahouaria, Chenni Fatima Zohra, Toumi Asma

Abstract:

A comparative study between two varieties of soya beans was carried out in this work. The method consists of studying and proceeding to prepare a by-product (Flour) from two varieties of soybeans, a Chinese variety imported and marketed in Algeria. The chemical composition of ash, protein and fat was determined in this study. The minerals, namely potassium and sodium, were measured by flame spectrophotometer. In addition, the estimation of the polyphenol content and evaluation of the antioxidant activity Ferric Reducing Antioxidant Power assay (FRAP) f the methanol extracts of the flours were also carried out. The result revealed that soy flour from two cultivars, on average, contained 8% moisture, more than 50% protein, 1.58-1.87g fat, and 0.28-0.30g of ash. A slight difference was found for contents of 489 mg/ml of K + and 20 mg/ml of NA +. In addition, the phenolic content of the methanolic extracts gives a value of almost 37 mg EAG / g for both cultivars of soy flour. The estimated Reductive Antioxidant Iron (FRAP) potency of soy flour might be related to its polyphenol richness, which is similar to the variety of China. The flour Soya varieties tested contained a significant amount of protein and phenolic compounds with good antioxidant properties.

Keywords: soye beans, soya flour, protein, total polyphenols

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5237 Treatment Performance of Waste Stabilization Ponds: A Look at Physic-Chemical Parameters in Ghana

Authors: Emmanuel Adu-Ofori, Richard Amfo-Otu, Isaac O. A. Hodgson

Abstract:

The study was conducted to determine the treatment performance of waste stabilization ponds in Akosombo. A total of 15 samples were taken for four consecutive months from the inlet, facultative pond and outlet of maturation pond. The samples were preserved and transported to Water Research Institute for laboratory analysis. The wastewater quality parameters analysed to assess the treatment performance were total suspended solids (TSS), biochemical oxygen demand (BOD), chemical oxygen demand (COD), ammonia and phosphate. The results of the laboratory analysis showed that the ponds achieved TSS, BOD and COD removals of about 30, 82 and 75 per cent respectively. Statistically, the BOD (t = 10.27, p = 6.68 x 10-6) and COD (t = 4.23, p = 0.0029) of the raw sewage were significantly different from the total effluent at 95% confidence interval. The ammonia and phosphate removal was as high as 92% and 84% respectively. The quality parameters analysed for the final effluent from the Waste Stabilisation Pond was within the EPA guideline values. The general treatment performances were very good with respect to the parameters studied and does not pose threat to the receiving water body. A further study to examine the bacteriological treatment performance was recommended.

Keywords: waste stabilization pond, wast water, treatment performance, nutrient, Ghana

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5236 A Survey of Mental and Personality Profiles of Malingerer Clients of an Iranian Forensic Medicine Center Based on the Revised NEO Personality Inventory and the Minnesota Multiphasic Personality Inventory Questionnaires

Authors: Morteza Rahbar Taramsari, Arya Mahdavi Baramchi, Mercedeh Enshaei, Ghazaleh Keshavarzi Baramchi

Abstract:

Introduction: Malingering is one of the most challenging issues in the forensic psychology and imposes a heavy financial burden on health care and legal systems. It seems that some mental and personality abnormalities might have a crucial role in developing this condition. Materials and Methods: In this cross-sectional study, we aimed to assess 100 malingering clients of Gilan province general office of forensic medicine, all filled the related questionnaires. The data about some psychometric characteristics were collected through the 71-items version- short form- of Minnesota Multiphasic Personality Inventory (MMPI) questionnaire and the personality traits were assessed by NEO Personality Inventory-Revised (NEO PI-R) - including 240 items- as a reliable and accurate measure of the five domains of personality. Results: The 100 malingering clients (55 males and 45 females) ranged from 23 to 45 (32+/- 5.6) years old. Regarding marital status, 36% were single, 57% were married and 7% were divorced. Almost two-thirds of the participants (64%) were unemployed, 21% were self-employed and the rest of them were employed. The data of MMPI clinical scales revealed that the mean (SD) T score of Hypochondrias (Hs) was 67(9.2), Depression (D) was 87(7.9), Hysteria (Hy) was 74(5.8), Psychopathic Deviate (Pd) was 62(8.5), Masculinity-Feminity (MF) was 76(8.4), Paranoia (Pa) was 62(4.5), Psychasthenia (Pt) was 80(7.9), Schizophrenia (Sc) was 69(6.8), Hypomania (Ma) was 64(5.9)and Social Introversion (Si) was 58(4.3). NEO PI-R test showed five domains of personality. The mean (SD) T score of Neuroticism was 65(9.2), Extraversion was 51(7.9), Openness was 43(5.8), Agreeableness was 35(3.4) and Conscientiousness was 42(4.9). Conclusion: According to MMPI test in our malingering clients, Hypochondriasis (Hs), depression (D), Hysteria (Hy), Muscularity-Feminity (MF), Psychasthenia (Pt) and Schizophrenia (Sc) had high scores (T >= 65) which means pathological range and psychological significance. Based on NEO PI-R test Neuroticism was in high range, on the other hand, Openness, Agreeableness, and Conscientiousness were in low range. Extroversion was in average range. So it seems that malingerers require basic evaluations of different psychological fields. Additional research in this area is needed to provide stronger evidence of the possible positive effects of the mentioned factors on malingering.

Keywords: malingerers, mental profile, MMPI, NEO PI-R, personality profile

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5235 Chemical Reaction Method for Growing Uniform Photomechanical Organic Crystlas

Authors: Rabih O. Al-Kaysi, Lingyan Zhu, Muhannah K. Al-Muhannah, Christopher J. Bardeen

Abstract:

(E)-3-(Anthracen-9-yl)acrylic acid (9-AYAA) 1 exhibits a strong photomechanical response in bulk crystals but is challenging to grow in microcrystalline form. High quality microcrystals of this molecule could not be grown using techniques like sublimation, reprecipitation, and the floating drop method. If the tertbutyl ester of 9-AYAA is used as a starting material, however, high quality, size-uniform microwires could be grown via acid catalyzed hydrolysis. 9-AYAA microwires with uniform length and thickness were produced after a suspension of (E)-tert-butyl 3-(anthracen-9-yl)acrylate ester 2 microparticles was tumble-mixed in a mixture of phosphoric acid and sodium dodecyl sulfate at 35 °C. The dependence of the results on temperature, surfactant and precursor concentration, and mixing mode was investigated. This chemical reaction-growth method was extended to grow microplates of 9-anthraldehyde 3 using the corresponding acylal 4 as the starting material. Under 475 nm irradiation, the 9-AYAA microwires undergo a photoinduced coiling–uncoiling transition, while the 9-anthraldehyde microplates undergo a folding–unfolding transition.

Keywords: photomechanical, surfactant, organic crystals, uniform

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5234 Preconcentration and Determination of Lead Ion in Environmental Samples by Poly Urea-Formaldehyde

Authors: Elham Moniri, Parvane Bozorgniya, Hamidreza Shahbazi

Abstract:

In this research, poly urea-formaldehyde was prepared. The poly urea-formaldehyde was characterized by fourier transform infra-red spectroscopy. Then the effects of various parameters on Pb(II) sorption such as pH, contact time were studied. The optimum pH value for sorption of Pb(II) was 5. The sorption capacity of poly urea-formaldehyde for Pb(II) were 40 mg g−1. A Pb(II) removal of 90% was obtained. The profile of Pb(II) uptake on this sorbent reflects good accessibility of the chelating sites in the poly urea-formaldehyde. The developed method was utilized for determination of Pb(II) in environmental water samples by flame atomic absorption spectrometry with satisfactory results.

Keywords: poly urea-formaldehyde, lead Ion, environmental sample, determination

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5233 Evaluation of the Gasification Process for the Generation of Syngas Using Solid Waste at the Autónoma de Colombia University

Authors: Yeraldin Galindo, Soraida Mora

Abstract:

Solid urban waste represents one of the largest sources of global environmental pollution due to the large quantities of these that are produced every day; thus, the elimination of such waste is a major problem for the environmental authorities who must look for alternatives to reduce the volume of waste with the possibility of obtaining an energy recovery. At the Autónoma de Colombia University, approximately 423.27 kg/d of solid waste are generated mainly paper, cardboard, and plastic. A large amount of these solid wastes has as final disposition the sanitary landfill of the city, wasting the energy potential that these could have, this, added to the emissions generated by the collection and transport of the same, has as consequence the increase of atmospheric pollutants. One of the alternative process used in the last years to generate electrical energy from solid waste such as paper, cardboard, plastic and, mainly, organic waste or biomass to replace the use of fossil fuels is the gasification. This is a thermal conversion process of biomass. The objective of it is to generate a combustible gas as the result of a series of chemical reactions propitiated by the addition of heat and the reaction agents. This project was developed with the intention of giving an energetic use to the waste (paper, cardboard, and plastic) produced inside the university, using them to generate a synthesis gas with a gasifier prototype. The gas produced was evaluated to determine their benefits in terms of electricity generation or raw material for the chemical industry. In this process, air was used as gasifying agent. The characterization of the synthesis gas was carried out by a gas chromatography carried out by the Chemical Engineering Laboratory of the National University of Colombia. Taking into account the results obtained, it was concluded that the gas generated is of acceptable quality in terms of the concentration of its components, but it is a gas of low calorific value. For this reason, the syngas generated in this project is not viable for the production of electrical energy but for the production of methanol transformed by the Fischer-Tropsch cycle.

Keywords: alternative energies, gasification, gasifying agent, solid urban waste, syngas

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5232 Feasibility Study of Plant Design with Biomass Direct Chemical Looping Combustion for Power Generation

Authors: Reza Tirsadi Librawan, Tara Vergita Rakhma

Abstract:

The increasing demand for energy and concern of global warming are intertwined issues of critical importance. With the pressing needs of clean, efficient and cost-effective energy conversion processes, an alternative clean energy source is needed. Biomass is one of the preferable options because it is clean and renewable. The efficiency for biomass conversion is constrained by the relatively low energy density and high moisture content from biomass. This study based on bio-based resources presents the Biomass Direct Chemical Looping Combustion Process (BDCLC), an alternative process that has a potential to convert biomass in thermal cracking to produce electricity and CO2. The BDCLC process using iron-based oxygen carriers has been developed as a biomass conversion process with in-situ CO2 capture. The BDCLC system cycles oxygen carriers between two reactor, a reducer reactor and combustor reactor in order to convert coal for electric power generation. The reducer reactor features a unique design: a gas-solid counter-current moving bed configuration to achieve the reduction of Fe2O3 particles to a mixture of Fe and FeO while converting the coal into CO2 and steam. The combustor reactor is a fluidized bed that oxidizes the reduced particles back to Fe2O3 with air. The oxidation of iron is an exothermic reaction and the heat can be recovered for electricity generation. The plant design’s objective is to obtain 5 MW of electricity with the design of the reactor in 900 °C, 2 ATM for the reducer and 1200 °C, 16 ATM for the combustor. We conduct process simulation and analysis to illustrate the individual reactor performance and the overall mass and energy management scheme of BDCLC process that developed by Aspen Plus software. Process simulation is then performed based on the reactor performance data obtained in multistage model.

Keywords: biomass, CO2 capture, direct chemical looping combustion, power generation

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5231 Stationary Methanol Steam Reforming to Hydrogen Fuel for Fuel-Cell Filling Stations

Authors: Athanasios A. Tountas, Geoffrey A. Ozin, Mohini M. Sain

Abstract:

Renewable hydrogen (H₂) carriers such as methanol (MeOH), dimethyl ether (DME), oxymethylene dimethyl ethers (OMEs), and conceivably ammonia (NH₃) can be reformed back into H₂ and are fundamental chemical conversions for the long-term viability of the H₂ economy due to their higher densities and ease of transportability compared to H₂. MeOH is an especially important carrier as it is a simple C1 chemical that can be produced from green solar-PV-generated H₂ and direct-air-captured CO₂ with a current commercially practical solar-to-fuel efficiency of 10% from renewable solar energy. MeOH steam reforming (MSR) in stationary systems next to H₂ fuel-cell filling stations can eliminate the need for onboard mobile reformers, and the former systems can be more robust in terms of attaining strict H₂ product specifications, and MeOH is a safe, lossless, and compact medium for long-term H₂ storage. Both thermal- and photo-catalysts are viable options for achieving the stable, long-term performance of stationary MSR systems.

Keywords: fuel-cell vehicle filling stations, methanol steam reforming, hydrogen transport and storage, stationary reformer, liquid hydrogen carriers

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5230 An Evaluation and Guidance for mHealth Apps

Authors: Tareq Aljaber

Abstract:

The number of mobile health apps is growing at a fast frequency as it's nearly doubled in a year between 2015 and 2016. Though, there is a lack of an effective evaluation framework to verify the usability and reliability of mobile phone health education applications which would help saving time and effort for the numerous user groups. This abstract describing a framework for evaluating mobile applications in specifically mobile health education applications, along with a guidance select tool to assist different users to select the most suitable mobile health education apps. The effective framework outcome is intended to meet the requirements and needs of the different stakeholder groups additionally to enhancing the development of mobile health education applications with software engineering approaches, by producing new and more effective techniques to evaluate such software. This abstract highlights the significance and consequences of mobile health education apps, before focusing the light on the required to create an effective evaluation framework for these apps. An explanation of the effective evaluation framework is going to be delivered in the abstract, beside with some specific evaluation metrics: an efficient hybrid of selected heuristic evaluation (HE) and usability evaluation (UE) metrics to enable the determination of the usefulness and usability of health education mobile apps. Moreover, an explanation of the qualitative and quantitative outcomes for the effective evaluation framework was accomplished using Epocrates mobile phone app in addition to some other mobile phone apps. This proposed framework-An Evaluation Framework for Mobile Health Education Apps-consists of a hybrid of 5 metrics designated from a larger set in usability evaluation and heuristic evaluation, illuminated grounded on 15 unstructured interviews from software developers (SD), health professionals (HP) and patients (P). These five metrics corresponding to explicit facets of usability recognised through a requirements analysis of typical stakeholders of mobile health apps. These five hybrid selected metrics were scattered across 24 specific questionnaire questions, which are available on request from first author. This questionnaire has been sent to 81 participants distributed in three sets of stakeholders from software developers (SD), health professionals (HP) and patients/general users (P/GU) on the purpose of ranking three sets of mobile health education applications. Finally, the outcomes from the questionnaire data helped us to approach our aims which are finding the profile for different stakeholders, finding the profile for different mobile health educations application packages, ranking different mobile health education application and guide us to build the select guidance too which is apart from the Evaluation Framework for Mobile Health Education Apps.

Keywords: evaluation framework, heuristic evaluation, usability evaluation, metrics

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5229 The Use of Fertilizers in the Context of Agricultural Extension

Authors: Ahmed Altalb

Abstract:

Fertilizers are natural materials, or industrial contain nutrients, which help to improve soil fertility and is considered (nitrogen, phosphorus, and potassium) is important elements for the growth of crops properly. Fertilization is necessary in order to improve the quality of agricultural products and the recovery in agricultural activities. The use of organic fertilizers and chemical lead to reduce the loss of nutrients in agricultural soils, and this leads to an increase in the production of agricultural crops. Fertilizers are one of the key factors in the increase of agricultural production as well as other factors such as irrigation and improved seeds and Prevention and others; the fertilizers will continue to be a cornerstone of the agriculture in order to produce the food to feed of world population. The use of fertilizers has become commonplace today, especially the chemical fertilizers for the development of agricultural production, due to the provision of nutrients for plants and in high concentrations and easily dissolves in water and ease of use. The choose the right type of fertilizer depends on the soil type and the type of crop. In this subject, find the relationship between the agricultural extension and the optimal use of fertilizers. The extension plays the important role in the advise and educate of farmers in how they optimal use the fertilizers in a scientific way. This article aims to identify the concept the fertilizers. Identify the role of fertilizers in increasing the agricultural production, identify the role of agricultural extension in the optimal use of fertilizers and rural development.

Keywords: agricultural, extension, fertilizers, production

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5228 Evaluating the Efficacy of Tasquinimod in Covid-19

Authors: Raphael Udeh, Luis García De Guadiana Romualdo, Xenia Dolje-Gore

Abstract:

Background: Quite disturbing is the huge public health impact of COVID-19: As at today [25th March 2021, the COVID-19 global burden shows over 123 million cases and over 2.7 million deaths worldwide. Rationale: Recent evidence shows calprotectin’s potential as a therapeutic target, stating that tasquinimod, from the Quinoline-3-Carboxamide family is capable of blocking the interaction between calprotectin and TLR4. Hence preventing the cytokine release syndrome, that heralds the functional exhaustion in COVID-19. Early preclinical studies showed that tasquinimod inhibit tumor growth and prevent angiogenesis/cytokine storm. Phase I – III clinical studies in prostate cancer showed it has a good safety profile with good radiologic progression free survival but no effect on overall survival. Rationale/hypothesis: Strategic endeavors have been amplified globally to assess new therapeutic interventions for COVID-19 management – thus the clinical and antiviral efficacy of tasquinimod in COVID-19 remains to be explored. Hence the primary objective of this trial will be to evaluate the efficacy of tasquinimod in the treatment of adult patients with severe COVID-19 infections. Therefore, I hypothesise that among adults with COVID19 infection, tasquinimod will reduce the severe respiratory distress associated with COVID-19 compared to placebo, over a 28-day study period. Method: The setting is in Europe. Design – a randomized, placebo-controlled, phase II double-blinded trial. Trial lasts for 28 days from randomization, Tasquinimod capsule given as 0.5mg daily 1st fortnight, then 1mg daily 2nd fortnight. I0 outcome - assessed using six-point ordinal scale alongside eight 20 outcomes. 125 participants to be enrolled, data collection at baseline and subsequent data points, and safety reporting monitored via serological profile. Significance: This work could potentially establish tasquinimod as an effective and safe therapeutic agent for COVID-19 by reducing the severe respiratory distress, related time to recovery, time on oxygen/admission. It will also drive future research – as in larger multi-centre RCT.

Keywords: Calprotectin, COVID-19, Phase II Trial, Tasquinimod

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5227 The Development of the Prototype of Bamboo Shading Device

Authors: Nuanwan Tuaycharoen, Wanarat Konisranukul

Abstract:

The main aim of this research was to investigate the prototype of bamboo shading device. There were two objectives of this study. The first objective was to investigate the effect of non-chemical treatments on damage of bamboo shading device by powder-post beetle and fungi. The second aim of this study was to develop a prototype of bamboo shading device. The study of the effect of non-chemical treatments on damage of bamboo shading device by powder-post beetle in laboratory showed that, among seven treatments tested, wood vinegar treatment can protect powder-post beetle better than the original method up to 92.91%. It was also found that wood vinegar treatment can show the best performance in fungi protection and work better than the original method up to 40%. The second experiment was carried out by constructing four bamboo shading devices and installing them on a building for 28 days. All aspects of shading device were investigated in terms of their beauty, durability, and ease of construction and assembly. The final prototype was developed from the lessons drawn from these tested options. In conclusion this study showed the effectiveness of some natural preservatives against insect and fungi damage. It also illustrated the characteristics of the prototype of bamboo shading device that can constructed by rural workers within one week.

Keywords: bamboo, shading device, energy conservation, alternative material

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5226 Scanning Electron Microscopy of Cement Clinkers Produced Using Alternative Fuels

Authors: Sorour Semsari Parapari, Mehmet Ali Gülgün, Melih Papila

Abstract:

Cement production is one of the most energy-intensive processes consuming a high amount of thermal energy. Nowadays, alternative fuels are being used in cement manufacturing in a large scale as a help to provide the necessary energy. The alternative fuels could consist of any disposal like waste plastics, used tires and biomass. It has been suggested that the clinker properties might be affected by using these fuels because of foreign elements incorporation to the composition. Studying the distribution of clinker phases and their chemical composition is possible with scanning electron microscopy (SEM). In this study, clinker samples were produced using different alternative fuels in cement firing kilns. The microstructural observations by back-scattered electrons (BSE) mode in SEM (JEOL JSM-6010LV) showed that the clinker phase distribution was dissimilar in samples prepared with different alternative fuels. The alite to belite (a/b) phase content of samples was quantified by image analysis. The results showed that the a/b varied between 5.2 and 1.5 among samples as the average value for six clinker nodules. The elemental analysis by energy-dispersive x-ray spectroscopy (EDS) mounted on SEM indicated the variation in chemical composition among samples. Higher amounts of sulfur and alkalis seemed to reduce the alite phase formation in clinkers.

Keywords: alternative fuels, cement clinker, microstructure, SEM

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5225 Identification of Accumulated Hydrocarbon Based on Heat Propagation Analysis in Order to Develop Mature Field: Case Study in South Sumatra Basin, Indonesia

Authors: Kukuh Suprayogi, Muhamad Natsir, Olif Kurniawan, Hot Parulian, Bayu Fitriana, Fery Mustofa

Abstract:

The new approach by utilizing the heat propagation analysis carried out by studying and evaluating the effect of the presence of hydrocarbons to the flow of heat that goes from the bottom surface to surface. Heat propagation is determined by the thermal conductivity of rocks. The thermal conductivity of rock itself is a quantity that describes the ability of a rock to deliver heat. This quantity depends on the constituent rock lithology, large porosity, and pore fluid filler. The higher the thermal conductivity of a rock, the more easily the flow of heat passing through these rocks. With the same sense, the heat flow will more easily pass through the rock when the rock is filled with water than hydrocarbons, given the nature of the hydrocarbons having more insulator against heat. The main objective of this research is to try to make the model the heat propagation calculations in degrees Celsius from the subsurface to the surface which is then compared with the surface temperature is measured directly at the point of location. In calculating the propagation of heat, we need to first determine the thermal conductivity of rocks, where the rocks at the point calculation are not composed of homogeneous but consist of strata. Therefore, we need to determine the mineral constituent and porosity values of each stratum. As for the parameters of pore fluid filler, we assume that all the pores filled with water. Once we get a thermal conductivity value of each unit of the rock, then we begin to model the propagation of heat profile from the bottom to the surface. The initial value of the temperature that we use comes from the data bottom hole temperature (BHT) is obtained from drilling results. Results of calculations per depths the temperature is displayed in plotting temperature versus depth profiles that describe the propagation of heat from the bottom of the well to the surface, note that pore fluid is water. In the technical implementation, we can identify the magnitude of the effect of hydrocarbons in reducing the amount of heat that crept to the surface based on the calculation of propagation of heat at a certain point and compared with measurements of surface temperature at that point, assuming that the surface temperature measured is the temperature that comes from the asthenosphere. This publication proves that the accumulation of hydrocarbon can be identified by analysis of heat propagation profile which could be a method for identifying the presence of hydrocarbons.

Keywords: thermal conductivity, rock, pore fluid, heat propagation

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5224 Synthesis of TiO₂/Graphene Nanocomposites with Excellent Visible-Light Photocatalytic Activity Based on Chemical Exfoliation Method

Authors: Nhan N. T. Ton, Anh T. N. Dao, Kouichirou Katou, Toshiaki Taniike

Abstract:

Facile electron-hole recombination and the broad band gap are two major drawbacks of titanium dioxide (TiO₂) when applied in visible-light photocatalysis. Hybridization of TiO₂ with graphene is a promising strategy to lessen these pitfalls. Recently, there have been many reports on the synthesis of TiO₂/graphene nanocomposites, in most of which graphene oxide (GO) was used as a starting material. However, the reduction of GO introduced a large number of defects on the graphene framework. In addition, the sensitivity of titanium alkoxide to water (GO usually contains) significantly obstructs the uniform and controlled growth of TiO₂ on graphene. Here, we demonstrate a novel technique to synthesize TiO₂/graphene nanocomposites without the use of GO. Graphene dispersion was obtained through the chemical exfoliation of graphite in titanium tetra-n-butoxide with the aid of ultrasonication. The dispersion was directly used for the sol-gel reaction in the presence of different catalysts. A TiO₂/reduced graphene oxide (TiO₂/rGO) nanocomposite, which was prepared by a solvothermal method from GO, and the commercial TiO₂-P25 were used as references. It was found that titanium alkoxide afforded the graphene dispersion of a high quality in terms of a trace amount of defects and a few layers of dispersed graphene. Moreover, the sol-gel reaction from this dispersion led to TiO₂/graphene nanocomposites featured with promising characteristics for visible-light photocatalysts including: (I) the formation of a TiO₂ nano layer (thickness ranging from 1 nm to 5 nm) that uniformly and thinly covered graphene sheets, (II) a trace amount of defects on the graphene framework (low ID/IG ratio: 0.21), (III) a significant extension of the absorption edge into the visible light region (a remarkable extension of the absorption edge to 578 nm beside the usual edge at 360 nm), and (IV) a dramatic suppression of electron-hole recombination (the lowest photoluminescence intensity compared to reference samples). These advantages were successfully demonstrated in the photocatalytic decomposition of methylene blue under visible light irradiation. The TiO₂/graphene nanocomposites exhibited 15 and 5 times higher activity than TiO₂-P25 and the TiO₂/rGO nanocomposite, respectively.

Keywords: chemical exfoliation, photocatalyst, TiO₂/graphene, sol-gel reaction

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5223 Development of Corn (Zea mays L.) Stalk Geotextile Net for Soil Erosion Mitigation

Authors: Cristina S. Decano, Vitaliana U. Malamug, Melissa E. Agulto, Helen F. Gavino

Abstract:

This study aimed to introduce new natural fiber to be used in the production of geotextile net for mitigation of soil erosion. Fiber extraction from the stalks was the main challenge faced during the processing of stalks to ropes. Thus, an investigation on the extraction procedures of corn (Zea mays L.) stalk under biological and chemical retting was undertaken. Results indicated significant differences among percent fiber yield as affected by the retting methods used with values of 15.07%, 12.97%, 11.60%, and 9.01%, for dew, water, chemical (1 day after harvest and15 days after harvest), respectively, with the corresponding average extracting duration of 70, 82, 89, and 94 minutes. Physical characterization of the developed corn stalk geotextile net resulted to average mass per unit area of 806.25 g/m2 and 241% water absorbing capacity. The effect of corn stalk geotextile net in mitigating soil erosion was evaluated in a laboratory experiment for 30o and 60o inclinations with three treatments: bare soil (A1), corn stalk geotextile net (A2) and combined cornstalk geotextile net and vegetation cover (A3). Results revealed that treatment A2 and A3 significantly decreased sediment yield and an increase in terms of soil loss reduction efficiency. The cost of corn stalk geotextile net is Php 62.41 per square meter.

Keywords: corn stalk, natural geotextile, retting, soil erosion

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5222 A Supramolecular Cocrystal of 2-Amino-4-Chloro-6-Methylpyrimidine with 4-Methylbenzoic Acid: Synthesis, Structural Determinations and Quantum Chemical Investigations

Authors: Nuridayanti Che Khalib, Kaliyaperumal Thanigaimani, Suhana Arshad, Ibrahim Abdul Razak

Abstract:

The 1:1 co-crystal of 2-amino-4-chloro-6-methylpyrimidine (2A4C6MP) with 4-methylbenzoic acid (4MBA) (I) has been prepared by slow evaporation method in methanol, which was crystallized in monoclinic C2/c space group, Z = 8, a = 28.431 (2) Å, b = 7.3098 (5) Å, c = 14.2622 (10) Å, and β = 109.618 (3)°. The presence of unionized –COOH functional group in co-crystal I was identified both by spectral methods (1H and 13C NMR, FTIR) and X-ray diffraction structural analysis. The 2A4C6MP molecule interact with the carboxylic group of the respective 4MBA molecule through N—H⋯O and O—H⋯N hydrogen bonds, forming a cyclic hydrogen –bonded motif R22(8). The crystal structure was stabilized by Npyrimidine-H⋯O=C and C=O-H⋯Npyrimidine types hydrogen bonding interactions. Theoretical investigations have been computed by HF and density function (B3LYP) method with 6-311+G(d,p) basis set. The vibrational frequencies together with 1H and 13C NMR chemical shifts have been calculated on the fully optimized geometry of co-crystal I. Theoretical calculations are in good agreement with the experimental results. Solvent-free formation of this co-crystal I is confirmed by powder X-ray diffraction analysis.

Keywords: supramolecular co-crystal, 2-amino-4-chloro-6-methylpyrimidine, Harthree-Fock and DFT studies, spectroscopic analysis

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5221 Relationship between Prolonged Timed up and Go Test and Worse Cardiometabolic Diseases Risk Factors Profile in a Population Aged 60-65 Years

Authors: Bartłomiej K. Sołtysik, Agnieszka Guligowska, Łukasz Kroc, Małgorzata Pigłowska, Elizavetta Fife, Tomasz Kostka

Abstract:

Introduction: Functional capacity is one of the basic determinants of health in older age. Functional capacity may be influenced by multiple disorders, including cardiovascular and metabolic diseases. Nevertheless, there is relatively little evidence regarding the association of functional status and cardiometabolic risk factors. Aim: The aim of this research is to check possible association between functional capacity and cardiovascular risk factor in a group of younger seniors. Materials and Methods: The study group consisted of 300 participants aged 60-65 years (50% were women). Total cholesterol (TC), triglycerides (TG), high density lipoprotein cholesterol (HDL-C), low density lipoprotein cholesterol (LDL-C), glucose, uric acid, body mass index (BMI), waist-to-height ratio (WHtR) and blood pressure were measured. Smoking status and physical activity level (by Seven Day Physical Activity Recall Questionnaire ) were analysed. Functional status was assessed with the Timed Up and Go (TUG) Test. The data were compared according to gender, and then separately for both sexes regarding prolonged TUG score (>7 s). The limit of significance was set at p≤0.05 for all analyses. Results: Women presented with higher serum lipids and longer TUG. Men had higher blood pressure, glucose, uric acid, the prevalence of hypertension and history of heart infarct. In women group, those with prolonged TUG displayed significantly higher obesity rate (BMI, WHTR), uric acid, hypertension and ischemic heart disease (IHD), but lower physical activity level, TC or LDL-C. Men with prolonged TUG were heavier smokers, had higher TG, lower HDL and presented with higher prevalence of diabetes and IHD. Discussion: This study shows association between functional status and risk profile of cardiometabolic disorders. In women, the relationship of lower functional status to cardiometabolic diseases may be mediated by overweight/obesity. In men, locomotor problems may be related to smoking. Higher education level may be considered as a protective factor regardless of gender.

Keywords: cardiovascular risk factors, functional capacity, TUG test, seniors

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5220 Corporate Social Responsibility (CSR) and Energy Efficiency: Empirical Evidence from the Manufacturing Sector of India

Authors: Baikunthanath Sahoo, Santosh Kumar Sahu, Krishna Malakar

Abstract:

With the essence of global environmental sustainability and green business management, the wind of business research moved towards Corporate Social Responsibility. In addition to international and national treaties, businesses have also started realising environmental protection and energy efficiency through CSR as part of business strategy in response to climate change. Considering the ambitious emission reduction target and rapid economic development of India, this study is an attempt to explore the effect of CSR on the energy efficiency management of manufacturing firms in India. By using firm-level data, the panel fixed effect model shows that the CSR dummy variable is negatively influencing the energy intensity or technically, they are energy efficient. The result demonstrates that in the presence of CSR, all the production economic variables are significant. The result also shows that doing environmental expenditure does not improve energy efficiency might be because very few firms are motivated to do such expenditure and also not common to all sectors. The interactive effect model result conforms that without considering CSR dummy as an intervening variable only Manufacturers of Chemical and Chemical products, Manufacturers of Pharmaceutical, medical chemical, and botanical products firms energy intensity low but after considering CSR in their business practices all six sub-sector firms become energy efficient. The empirical result also validate that firms are continuously engaged in CSR activities they are highly energy efficient. It is an important motivational factor for firms to become economically and environmentally sustainable in the corporate world. This analysis would help business practitioners to know how to manage today’s profitability and tomorrow’s sustainability to achieve a comparative advantage in the emerging market economy. The paper concludes that reducing energy consumption as part of their social responsibility to care for the environment, will need collaborative efforts of business society and policy bodies.

Keywords: CSR, Energy Efficiency, Indian manufacturing Sector, Business strategy

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5219 De Novo Design of Functional Metalloproteins for Biocatalytic Reactions

Authors: Ketaki D. Belsare, Nicholas F. Polizzi, Lior Shtayer, William F. DeGrado

Abstract:

Nature utilizes metalloproteins to perform chemical transformations with activities and selectivities that have long been the inspiration for design principles in synthetic and biological systems. The chemical reactivities of metalloproteins are directly linked to local environment effects produced by the protein matrix around the metal cofactor. A complete understanding of how the protein matrix provides these interactions would allow for the design of functional metalloproteins. The de novo computational design of proteins have been successfully used in design of active sites that bind metals like di-iron, zinc, copper containing cofactors; however, precisely designing active sites that can bind small molecule ligands (e.g., substrates) along with metal cofactors is still a challenge in the field. The de novo computational design of a functional metalloprotein that contains a purposefully designed substrate binding site would allow for precise control of chemical function and reactivity. Our research strategy seeks to elucidate the design features necessary to bind the cofactor protoporphyrin IX (hemin) in close proximity to a substrate binding pocket in a four helix bundle. First- and second-shell interactions are computationally designed to control orientation, electronic structure, and reaction pathway of the cofactor and substrate. The design began with a parameterized helical backbone that positioned a single histidine residue (as an axial ligand) to receive a second-shell H-bond from a Threonine on the neighboring helix. The metallo-cofactor, hemin was then manually placed in the binding site. A structural feature, pi-bulge was introduced to give substrate access to the protoporphyrin IX. These de novo metalloproteins are currently being tested for their activity towards hydroxylation and epoxidation. The de novo designed protein shows hydroxylation of aniline to 4-aminophenol. This study will help provide structural information of utmost importance in understanding de novo computational design variables impacting the functional activities of a protein.

Keywords: metalloproteins, protein design, de novo protein, biocatalysis

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