Search results for: gas chromatography/mass spectrometry
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 4076

Search results for: gas chromatography/mass spectrometry

3236 Dietary Exposure of Heavy Metals through Cereals Commonly Consumed by Dhaka City Residents

Authors: A. Md. Bayejid Hosen, B. M Zakir Hossain Howlader, C. Yearul Kabir

Abstract:

Contamination of soil and agricultural products by heavy metals resulting from rapid industrial development has caused major concern. Dietary exposure to heavy metals has been associated with toxic and adverse health effects. The main threats to human health from heavy metals are associated with exposure to Pb, Cd and Hg. The aim of this study was to monitor the presence of heavy metals in cereals collected from different wholesale markets of Dhaka City. One hundred and sixty cereal samples were collected and analyzed for determination of heavy metals. Heavy metals were analyzed by inductively coupled plasma mass spectrometry (ICP-MS). A total of six heavy metals– lead, chromium, cadmium, mercury, arsenic and antimony were estimated. The average concentrations of heavy metals in cereals fall within the safe limit established by regulatory organizations except for Pb (152.4 μg/100g) and Hg (15.13 μg/100g) which exceeded the safe limits. BARI gom-26 was the highest source of Pb (304.1 μg/100g) whereas Haski-29 rice variety contained the highest amount of Hg (60.85 μg/100g). Though all the cereal varieties contained approximately same amount of Cr the naizer sail varieties contained huge amount of Cr (171.8 μg/100g). Among all the cereal samples miniket rice varieties contained the least amount of heavy metals. The concentration of Cr (63.24 μg/100g), Cd (5.54 μg/100g) and As (3.26 μg/100g) in all cereals were below the safe limits. The daily intake of heavy metals was determined using the total weight of cereals consumed each day multiplied by the concentrations of heavy metals in cereals. The daily intake was compared with provisional maximum tolerable daily intake set by different regulatory organizations. The daily intake of Cd (23.0 μg), Hg (63.0 μg) and as (13.6 μg) through cereals were below the risk level except for Pb (634.0 μg) and Cr (263.1 μg). As the main meal of average Bangladeshi people is boiled rice served with some sorts of vegetables, our findings indicate that the residents of Dhaka City are at risk from Pb and Cr contamination. Potential health risks from exposure to heavy metals in self-planted cereals need more attention.

Keywords: contamination, dietary exposure, heavy metals, human health, ICP-MS

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3235 Immigration Solutions for the United States

Authors: Philip Robert Alldritt

Abstract:

The continuing increase in human migration is at crisis levels in all areas of the planet. The causes are varied, and the risks are high for the migrants. Migration has been ongoing since the beginning of human emergence on the planet, but for the first time in our historic memory has the, migration reached this level of critical mass. The causes are many. Climate collapse, economic opportunity, drug cartel activity, political upheaval, and gang wars. Many locations are seemingly “within reach” of the migrants, and the push factors are so loaded with hopelessness that almost anyone would be willing to risk anything to improve their conditions. There is no argument about that mass migrations are occurring and will increase in the future. The solutions to this increase are complex. This paper will examine the causes of migration and attempt to provide some reasonable solutions to mitigate the migrations with equitable outcomes that may guide immigration policy in impacted areas.

Keywords: immigration, crisis, climate, cartels

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3234 Design, Modeling, Fabrication, and Testing of a Scaled down Hybrid Rocket Engine

Authors: Pawthawala Nancy Manish, Syed Alay Hashim

Abstract:

A hybrid rocket is a rocket engine which uses propellants in two different states of matter- one is in solid and the other either gas or liquid. A hybrid rocket exhibit advantages over both liquid rockets and solid rockets especially in terms of simplicity, stop-start-restart capabilities, safety and cost. This paper deals the design and development of a hybrid rocket having paraffin wax as solid fuel and liquid oxygen as oxidizer. Due to variation of pressure in combustion chamber there is significantly change in mass flow rate, burning rate and uneven regression along the length of the grain. This project describes the working model of a hybrid propellant rocket motor. We have designed a hybrid rocket thrust chamber based on the predetermined combustion chamber pressure and the properties of hybrid propellant. This project is all ready in working condition with normal oxygen injector. Now we have planned to modify the injector design to improve the combustion property. We will use spray type injector for injecting the oxidizer. This idea will increase the performance followed by the regression rate of the solid fuel. By employing mass conservation law, oxygen mass flux, oxidizer/fuel ratio and regression rate the thrust coefficient can be obtained for our current design. CATIA V5 R20 is our design software for the complete setup. This project is fully based on experimental evaluation and the collection of combustion and flow parameters. The thrust chamber is made of stainless steel and the duration of test is around 15-20 seconds (Maximum). These experiments indicates that paraffin based fuel provides the opportunity to satisfy a broad range of mission requirements for the next generation of the hybrid rocket system.

Keywords: burning rate, liquid oxygen, mass flow rate, paraffin wax and sugar

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3233 Increase of Atmosphere CO2 Concentration and Its Effects on Culture/Weed Interaction

Authors: J. I. Santos, A. E. Cesarin, C. A. R. Sales, M. B. B. Triano, P. F. R. B. Martins, A. F. Braga, N. J. Neto, A., A. M. Barroso, P. L. C. A. Alves, C. A. M. Huaman

Abstract:

Climate change projections based on the emission of greenhouse effect gases suggest an increase in the concentration of atmospheric carbon dioxide, in up to 750 ppm. In this scenario, we have significant changes in plant development, and consequently, in agricultural systems. This study aims to evaluate the interaction between culture (Glycine max) and weed (Amaranthus viridis and Euphorbia heterophylla) in two conditions of CO2, 400 and 800 ppm. The results showed that the coexistence of culture with both weed species resulted in a mutual loss, with decrease in dry mass productivity of culture + weeds, in both conditions of CO2. However, when the culture is grown in association with E. heterophylla, total dry mass of culture + weed was smaller at 800 ppm. Soybean was more aggressive in comparison to the A. viridis in both the concentrations of CO2, but not in relation to the E. heterophylla.

Keywords: plants interaction, increase of [CO₂], plants of metabolismo C3, glycine max

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3232 The Impact of the Great Irish Famine on Irish Mass Migration to the United States at the Turn of the Twentieth Century

Authors: Gayane Vardanyan, Gaia Narciso, Battista Severgnini

Abstract:

This paper investigates the long-run impact of the Great Irish Famine on emigration from Ireland at the turn of the twentieth century. To do it we combine the 1901 and the 1911 Irish Census data sets with the Ellis Island Administrative Records on Irish migrants to the United States. We find that the migrants were more likely to be Catholic, literate, unmarried, young and Gaelic speaking compared to the ones that stay. Running individual level specifications, our preliminary findings suggest that being born in a place where the Famine was more severe increases the probability of becoming a migrant in the long-run. We also intend to explore the mechanisms through which this impact occurs.

Keywords: Great Famine, mass migration, long-run impact, mechanisms

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3231 Impact of Fermentation Time and Microbial Source on Physicochemical Properties, Total Phenols and Antioxidant Activity of Finger Millet Malt Beverage

Authors: Henry O. Udeha, Kwaku G. Duodub, Afam I. O. Jideanic

Abstract:

Finger millet (FM) [Eleusine coracana] is considered as a potential ‘‘super grain’’ by the United States National Academies as one of the most nutritious among all the major cereals. The regular consumption of FM-based diets has been associated with reduced risk of diabetes, cataract and gastrointestinal tract disorder. Hyperglycaemic, hypocholesterolaemic and anticataractogenic, and other health improvement properties have been reported. This study examined the effect of fermentation time and microbial source on physicochemical properties, phenolic compounds and antioxidant activity of two finger millet (FM) malt flours. Sorghum was used as an external reference. The grains were malted, mashed and fermented using the grain microflora and Lactobacillus fermentum. The phenolic compounds of the resulting beverage were identified and quantified using ultra-performance liquid chromatography (UPLC) and mass spectrometer system (MS). A fermentation-time dependent decrease in pH and viscosities of the beverages, with a corresponding increase in sugar content were noted. The phenolic compounds found in the FM beverages were protocatechuic acid, catechin and epicatechin. Decrease in total phenolics of the beverages was observed with increased fermentation time. The beverages exhibited 2, 2-diphenyl-1-picrylhydrazyl, 2, 2՛-azinobis-3-ethylbenzthiazoline-6-sulfonic acid radical scavenging action and iron reducing activities, which were significantly (p < 0.05) reduced at 96 h fermentation for both microbial sources. The 24 h fermented beverages retained a higher amount of total phenolics and had higher antioxidant activity compared to other fermentation periods. The study demonstrates that FM could be utilised as a functional grain in the production of non-alcoholic beverage with important phenolic compounds for health promotion and wellness.

Keywords: antioxidant activity, eleusine coracana, fermentation, phenolic compounds

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3230 Production and Purification of Pectinase by Aspergillus Niger

Authors: M. Umar Dahot, G. S. Mangrio

Abstract:

In this study Agro-industrial waste was used as a carbon source, which is a low cost substrate. Along with this, various sugars and molasses of 2.5% and 5% were investigated as substrate/carbon source for the growth of A.niger and Pectinase production. Different nitrogen sources were also used. An overview of results obtained show that 5% sucrose, 5% molasses and 0.4% (NH4)2SO4 were found the best carbon and nitrogen sources for the production of pectinase by A. niger. The maximum production of pectinase (26.87units/ml) was observed at pH 6.0 after 72 hrs incubation. The optimum temperature for the maximum production of pectinase was achieved at 35ºC when maximum production of pectinase was obtained as 28.25Units/ml.Pectinase enzyme was purified with ammonium sulphate precipitation and dialyzed sample was finally applied on gel filtration chromatography (Sephadex G-100) and Ion Exchange DEAE A-50. The enzyme was purified 2.5 fold by gel chromatography on Sephadex G-100 and Four fractions were obtained, Fraction 1, 2, 4 showed single band while Fraction -3 showed multiple bands on SDS Page electrophoresis. Fraction -3 was pooled, dialyzed and separated on Sephdex A-50 and two fractions 3a and 3b showed single band. The molecular weights of the purified fractions were detected in the range of 33000 ± 2000 and 38000± 2000 Daltons. The purified enzyme was specifically most active with pure pectin, while pectin, Lemon pectin and orange peel given lower activity as compared to (control). The optimum pH and temperature for pectinase activity was found between pH 5.0 and 6.0 and 40°- 50°C, respectively. The enzyme was stable over the pH range 3.0-8.0. The thermostability of was determined and it was observed that the pectinase activity is heat stable and retains activity more than 40% when incubated at 90°C for 10 minutes. The pectinase activity of F3a and F3b was increased with different metal ions. The Pectinase activity was stimulated in the presence of CaCl2 up to 10-30%. ZnSO4, MnSO4 and Mg SO4 showed higher activity in fractions F3a and F3b, which indicates that the pectinase belongs to metalo-enzymes. It is concluded that A. niger is capable to produce pH stable and thermostable pectinase, which can be used for industrial purposes.

Keywords: pectinase, a. niger, production, purification, characterization

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3229 Investigation of Airship Motion Sensitivity to Geometric Parameters

Authors: Han Ding, Wang Xiaoliang, Duan Dengping

Abstract:

During the process of airship design, the layout and the geometric shape of the hull and fins are crucial to the motion characteristics of the airship. In this paper, we obtained the quantification motion sensitivity of the airship to geometric parameters through turning circles and horizontal/vertical zigzag maneuvers by the parameterization of airship shape and building the dynamic model using Lagrangian approach and MATLAB Simulink program. In the dynamics simulation program, the affection of geometric parameters to the mass, center of gravity, moments of inertia, product of inertia, added mass and the aerodynamic forces and moments have been considered.

Keywords: airship, Lagrangian approach, turning circles, horizontal/vertical zigzag maneuvers

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3228 The Relationship between the Speed of Light and Cosmic Background Potential

Authors: Youping Dai, Xinping Dai, Xiaoyun Li

Abstract:

In this paper, the effect of Cosmic Background Gravitational Potential (CBGP) was discussed. It is helpful to reveal the equivalence of gravitational and inertial mass, and to understand the origin of inertia. The derivation is similar to the classic approach adopted by Landau in the book 'Classical Theory of Fields'.The main differences are that we used CBGP = Lambda^2 instead of c^2, and used CBGP energy E = m*Lambda^2 instead of kinetic energy E = (1/2)m*v^2 as initial assumptions (where Lambda has the same units for measuring velocity). It showed that Lorentz transformation, rest energy and Newtonian mechanics are all affected by $CBGP$, and the square of the speed of light is equal to CBGP too. Finally, the top value of cosmic mass density and cosmic radius were discussed.

Keywords: the origin of inertia, Mach's principle, equivalence principle, cosmic background potential

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3227 The Media and Reportage of Boko Haram Insurgency in Nigeria

Authors: Priscilla Marcus

Abstract:

The mass media was a force to reckon with in the struggle and attainment of Nigeria’s independence in 1960 and since then, the Nigerian media has carved a niche for itself in performing its traditional role of education, information, entertainment, shaping of opinions and swinging of views of the society on knotty national issues. Boko Haram insurgency in Nigeria which emerged from an unnoticed, negligible and quiet beginning, has turned out daring, monstrous and unstoppable. This paper examines The Media and Reportage of Boko Haram Insurgency in Nigeria and to suggest strategies the mass media could adopt in combating this form of terrorism. Data for the study were collected from a variety of sources including the print and electronic media. The major observation of this study is that the mass media have an enormous role to play if Boko Haram’s activities are to be combated. It argued that even though the media houses are just doing their job – reporting the incident(s) as they occur, thus keeping the citizens abreast of facts; the rate at which news keeps coming regarding the activities of the sect has portrayed the media as information dissemination and terror campaign spread. It also argued that the ceaseless reporting has not translated to a decrease in the activities of the sect or increase in the level of government actions to check the insurgency. However, the information being disseminated is enlightening the populace and also creating an atmosphere of panic and insecurity. It further argued that the media should move beyond mere recitation of events to providing the public with knowledge needed to make things better. This is because the sect has been accorded too much undeserved and unnecessary publicity while the government on the other hand has been portrayed, albeit indirectly as a weak organization incapable of handling the ‘more organized’ Boko Haram. The study, concluded that, to effectively address the problem of this form of terrorism in Nigeria, the media have to brace up to the task of uncovering activities of the sect in appreciation of their watch-dog role.

Keywords: Boko Haram, insurgency, mass media, Nigeria

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3226 Life Cycle Assessment of Bioethanol from Feedstocks in Thailand

Authors: Thanapat Chaireongsirikul, Apichit Svang-Ariyaskul

Abstract:

An analysis of mass balance, energy performance, and environmental impact assessment were performed to evaluate bioethanol production in Thailand. Thailand is an agricultural country. Thai government plans to increase the use of alternative energy to 20 percent by 2022. One of the primary campaigns is to promote a bioethanol production from abundant biomass resources such as bitter cassava, molasses and sugarcane. The bioethanol production is composed of three stages: cultivation, pretreatment, and bioethanol conversion. All of mass, material, fuel, and energy were calculated to determine the environmental impact of three types of bioethanol production: bioethanol production from cassava (CBP), bioethanol production from molasses (MBP), and bioethanol production from rice straw (RBP). The results showed that bioethanol production from cassava has the best environmental performance. CBP contributes less impact when compared to the other processes.

Keywords: bioethanol production, biofuel, LCA, chemical engineering

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3225 Insulin Resistance in Children and Adolescents in Relation to Body Mass Index, Waist Circumference and Body Fat Weight

Authors: E. Vlachopapadopoulou, E. Dikaiakou, E. Anagnostou, I. Panagiotopoulos, E. Kaloumenou, M. Kafetzi, A. Fotinou, S. Michalacos

Abstract:

Aim: To investigate the relation and impact of Body Mass Index (BMI), Waist Circumference (WC) and Body Fat Weight (BFW) on insulin resistance (MATSUDA INDEX < 2.5) in children and adolescents. Methods: Data from 95 overweight and obese children (47 boys and 48 girls) with mean age 10.7 ± 2.2 years were analyzed. ROC analysis was used to investigate the predictive ability of BMI, WC and BFW for insulin resistance and find the optimal cut-offs. The overall performance of the ROC analysis was quantified by computing area under the curve (AUC). Results: ROC curve analysis indicated that the optimal-cut off of WC for the prediction of insulin resistance was 97 cm with sensitivity equal to 75% and specificity equal to 73.1%. AUC was 0.78 (95% CI: 0.63-0.92, p=0.001). The sensitivity and specificity of obesity for the discrimination of participants with insulin resistance from those without insulin resistance were equal to 58.3% and 75%, respectively (AUC=0.67). BFW had a borderline predictive ability for insulin resistance (AUC=0.58, 95% CI: 0.43-0.74, p=0.101). The predictive ability of WC was equivalent with the correspondence predictive ability of BMI (p=0.891). Obese subjects had 4.2 times greater odds for having insulin resistance (95% CI: 1.71-10.30, p < 0.001), while subjects with WC more than 97 had 8.1 times greater odds for having insulin resistance (95% CI: 2.14-30.86, p=0.002). Conclusion: BMI and WC are important clinical factors that have significant clinical relation with insulin resistance in children and adolescents. The cut off of 97 cm for WC can identify children with greater likelihood for insulin resistance.

Keywords: body fat weight, body mass index, insulin resistance, obese children, waist circumference

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3224 A Comparative Analysis of Self-help Housing and Government Mass Housing Scheme in Addressing the Challenge of Housing Access in Mararaba Area of Karu Local Government Area, Nasarawa State, Nigeria

Authors: John Abubakar

Abstract:

Access to decent housing is a global challenge. An estimated one billion people currently live in slum settlements globally. About 80 percent of these slum dwellers are in Asia and Africa. Nigeria accounts for a significant percentage of African slum dwellers because of its size. Addressing the challenge of slum settlement in Nigeria can have far reaching positive implications in Africa. A major slum settlement in Nigeria is Mararaba slum in Karu local government of Nasarawa state. The importance of this slum settlement hinges on its proximity to Abuja, Nigeria’s capital city. This study is an attempt at identifying the impact of self-help housing and government mass housing scheme in addressing the problem of housing access in Mararaba area of Karu local government, Nasarawa state. The research method used is the content analysis of existing literature. After the review of existing literature, the paper argues that self-help house is more impactful in addressing housing access in Mararaba area of Karu local government. Therefore, self-help housing should be recognized and incorporated into the housing policy of Nasarawa state. Both self-help housing and government mass housing programs are reviewed comparatively, and their strengths and weaknesses analyses.

Keywords: slum settlement, informal settlement, progressive improvement, holistic planning

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3223 The Association of Vitamin B12 with Body Weight-and Fat-Based Indices in Childhood Obesity

Authors: Mustafa Metin Donma, Orkide Donma

Abstract:

Vitamin deficiencies are common in obese individuals. Particularly, the status of vitamin B12 and its association with vitamin B9 (folate) and vitamin D is under investigation in recent time. Vitamin B12 is closely related to many vital processes in the body. In clinical studies, its involvement in fat metabolism draws attention from the obesity point of view. Obesity, in its advanced stages and in combination with metabolic syndrome (MetS) findings, may be a life-threatening health problem. Pediatric obesity is particularly important because it may be a predictor of severe chronic diseases during the adulthood period of the child. Due to its role in fat metabolism, vitamin B12 deficiency may disrupt metabolic pathways of the lipid and energy metabolisms in the body. The association of low B12 levels with obesity degree may be an interesting topic to be investigated. Obesity indices may be helpful at this point. Weight- and fat-based indices are available. Of them, body mass index (BMI) is in the first group. Fat mass index (FMI), fat-free mass index (FFMI) and diagnostic obesity notation model assessment-II (D2I) index lie in the latter group. The aim of this study is to clarify possible associations between vitamin B12 status and obesity indices in the pediatric population. The study comprises a total of one hundred and twenty-two children. Thirty-two children were included in the normal body mass index (N-BMI) group. Forty-six and forty-four children constitute groups with morbid obese children without MetS and with MetS, respectively. Informed consent forms and the approval of the institutional ethics committee were obtained. Tables prepared for obesity classification by World Health Organization were used. Metabolic syndrome criteria were defined. Anthropometric and blood pressure measurements were taken. Body mass index, FMI, FFMI, D2I were calculated. Routine laboratory tests were performed. Vitamin B9, B12, D concentrations were determined. Statistical evaluation of the study data was performed. Vitamin B9 and vitamin D levels were reduced in MetS group compared to children with N-BMI (p>0.05). Significantly lower values were observed in vitamin B12 concentrations of MetS group (p<0.01). Upon evaluation of blood pressure as well as triglyceride levels, there exist significant increases in morbid obese children. Significantly decreased concentrations of high density lipoprotein cholesterol were observed. All of the obesity indices and insulin resistance index exhibit increasing tendency with the severity of obesity. Inverse correlations were calculated between vitamin D and insulin resistance index as well as vitamin B12 and D2I in morbid obese groups. In conclusion, a fat-based index, D2I, was the most prominent body index, which shows a strong correlation with vitamin B12 concentrations in the late stage of obesity in children. A negative correlation between these two parameters was a confirmative finding related to the association between vitamin B12 and obesity degree.

Keywords: body mass index, children, D2I index, fat mass index, obesity

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3222 From Binary Solutions to Real Bio-Oils: A Multi-Step Extraction Story of Phenolic Compounds with Ionic Liquid

Authors: L. Cesari, L. Canabady-Rochelle, F. Mutelet

Abstract:

The thermal conversion of lignin produces bio-oils that contain many compounds with high added-value such as phenolic compounds. In order to efficiently extract these compounds, the possible use of choline bis(trifluoromethylsulfonyl)imide [Choline][NTf2] ionic liquid was explored. To this end, a multistep approach was implemented. First, binary (phenolic compound and solvent) and ternary (phenolic compound and solvent and ionic liquid) solutions were investigated. Eight binary systems of phenolic compound and water were investigated at atmospheric pressure. These systems were quantified using the turbidity method and UV-spectroscopy. Ternary systems (phenolic compound and water and [Choline][NTf2]) were investigated at room temperature and atmospheric pressure. After stirring, the solutions were let to settle down, and a sample of each phase was collected. The analysis of the phases was performed using gas chromatography with an internal standard. These results were used to quantify the values of the interaction parameters of thermodynamic models. Then, extractions were performed on synthetic solutions to determine the influence of several operating conditions (temperature, kinetics, amount of [Choline][NTf2]). With this knowledge, it has been possible to design and simulate an extraction process composed of one extraction column and one flash. Finally, the extraction efficiency of [Choline][NTf2] was quantified with real bio-oils from lignin pyrolysis. Qualitative and quantitative analysis were performed using gas chromatographic connected to mass spectroscopy and flame ionization detector. The experimental measurements show that the extraction of phenolic compounds is efficient at room temperature, quick and does not require a high amount of [Choline][NTf2]. Moreover, the simulations of the extraction process demonstrate that [Choline][NTf2] process requires less energy than an organic one. Finally, the efficiency of [Choline][NTf2] was confirmed in real situations with the experiments on lignin pyrolysis bio-oils.

Keywords: bio-oils, extraction, lignin, phenolic compounds

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3221 The Study of Heat and Mass Transfer for Ferrous Materials' Filtration Drying

Authors: Dmytro Symak

Abstract:

Drying is a complex technologic, thermal and energy process. Energy cost of drying processes in many cases is the most costly stage of production, and can be over 50% of total costs. As we know, in Ukraine over 85% of Portland cement is produced moist, and the finished product energy costs make up to almost 60%. During the wet cement production, energy costs make up over 5500 kJ / kg of clinker, while during the dry only 3100 kJ / kg, that is, switching to a dry Portland cement will allow result into double cutting energy costs. Therefore, to study raw materials drying process in the manufacture of Portland cement is very actual task. The fine ferrous materials drying (small pyrites, red mud, clay Kyoko) is recommended to do by filtration method, that is one of the most intense. The essence of filtration method drying lies in heat agent filtering through a stationary layer of wet material, which is located on the perforated partition, in the "layer-dispersed material - perforated partition." For the optimum drying purposes, it is necessary to establish the dependence of pressure loss in the layer of dispersed material, and the values of heat and mass transfer, depending on the speed of the gas flow filtering. In our research, the experimentally determined pressure loss in the layer of dispersed material was generalized based on dimensionless complexes in the form and coefficients of heat exchange. We also determined the relation between the coefficients of mass and heat transfer. As a result of theoretic and experimental investigations, it was possible to develop a methodology for calculating the optimal parameters for the thermal agent and the main parameters for the filtration drying installation. The comparison of calculated by known operating expenses methods for the process of small pyrites drying in a rotating drum and filtration method shows to save up to 618 kWh per 1,000 kg of dry material and 700 kWh during filtration drying clay.

Keywords: drying, cement, heat and mass transfer, filtration method

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3220 Molecular Dynamics Analysis onI mpact Behaviour of Carbon Nanotubes and Graphene Sheets

Authors: Sajjad Seifoori

Abstract:

Impact behavior of striker on graphene sheet and carbon nanotube is investigated based on molecular dynamics (MD) simulations. A MD simulation is conducted to obtain the maximum dynamic deflections of a square and rectangular single-layered graphene sheets (SLGSs) with various values of side-length and striker parameter. Effect of (i) chirality, (ii) graphene side-length and nanotube length, (iii) striker mass on the maximum dynamic deflections of graphene and nanotube are investigated. The effect of different types of boundary condition on the maximum dynamic deflections is studied for zigzag and armchair SWCNTs with various aspect ratios (Length/Diameter).

Keywords: impact, molecular dynamic, graphene, spring mass

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3219 Motif Search-Aided Screening of the Pseudomonas syringae pv. Maculicola Genome for Genes Encoding Tertiary Alcohol Ester Hydrolases

Authors: M. L. Mangena, N. Mokoena, K. Rashamuse, M. G. Tlou

Abstract:

Tertiary alcohol ester (TAE) hydrolases are a group of esterases (EC 3.1.1.-) that catalyze the kinetic resolution of TAEs and as a result, they are sought-after for the production of optically pure tertiary alcohols (TAs) which are useful as building blocks for number biologically active compounds. What sets these enzymes apart is, the presence of a GGG(A)X-motif in the active site which appears to be the main reason behind their activity towards the sterically demanding TAEs. The genome of Pseudomonas syringae pv. maculicola (Psm) comprises a multitude of genes that encode esterases. We therefore, hypothesize that some of these genes encode TAE hydrolases. In this study, Psm was screened for TAE hydrolase activity using the linalyl acetate (LA) plate assay and a positive reaction was observed. As a result, the genome of Psm was screened for esterases with a GGG(A)X-motif using the motif search tool and two potential TAE hydrolase genes (PsmEST1 and 2, 1100 and 1000bp, respectively) were identified, PsmEST1 was amplified by PCR and the gene sequenced for confirmation. Analysis of the sequence data with the SingnalP 4.1 server revealed that the protein comprises a signal peptide (22 amino acid residues) on the N-terminus. Primers specific for the gene encoding the mature protein (without the signal peptide) were designed such that they contain NdeI and XhoI restriction sites for directional cloning of the PCR products into pET28a. The gene was expressed in E. coli JM109 (DE3) and the clones screened for TAE hydrolase activity using the LA plate assay. A positive clone was selected, overexpressed and the protein purified using nickel affinity chromatography. The activity of the esterase towards LA was confirmed using thin layer chromatography.

Keywords: hydrolases, tertiary alcohol esters, tertiary alcohols, screening, Pseudomonas syringae pv., maculicola genome, esterase activity, linalyl acetate

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3218 Study of the Efficiency of a Synthetic Wax for Corrosion Protection of Steel in Aggressive Environments

Authors: Laidi Babouri

Abstract:

The remarkable properties of steel, such as hardness and impact resistance, motivate their use in the automotive manufacturing industry. However, due to the very vulnerable environmental conditions of use, the steel that makes up the car body can corrode. This situation is motivating more and more automobile manufacturers to develop research to develop processes minimizing the rate of degradation of the physicomechanical properties of these materials. The present work falls within this perspective; it presents the results of a research study focused on the use of synthetic wax for the protection of steel, type XES (DC04), against corrosion in aggressive environments. The media used in this study are an acid medium with a pH=5.6, a 3% chloride medium, and a dry medium. Evaluation of the protective power of synthetic wax in different environments was carried out using mass loss techniques (immersion), completed by electrochemical techniques (stationary and transient). The results of the immersion of the steel samples, with a surface area of (1.44 cm²), in the various media, for a period of 30 days, using the immersion technique, showed high protective efficiency of synthetic wax in acidic and saline environments, with a lesser degree in a dry environment. Moreover, the study of the protective power, using electrochemical techniques, confirmed the results obtained in static mode (loss of mass), the protective efficiency of synthetic wax, against the corrosion of steel, in different environments, which reaches a maximum rate of 99.87% in a saline environment.

Keywords: corrosion, steel, industrial wax, environment, mass loss, electrochemical techniques

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3217 Yield and Composition of Bio-Oil from Co-Pyrolysis of Corn Cobs and Plastic Waste of HDPE in a Fixed Bed Reactor

Authors: Dijan Supramono, Eny Kusrini, Haisya Yuana

Abstract:

Pyrolysis, a thermal cracking process in inert environment, may be used to produce bio-oil from biomass and plastic waste thus accommodating the use of renewable energy. Abundant amount of biomass waste in Indonesia are not utilised and plastic wastes are not well processed for clean environment. The aim of present work was to evaluate effect of mass ratio of plastic material to biomass in the feed blend of corn cobs and high density polyethylene (HDPE) of co-pyrolysis on bio-oil yield and chemical composition of bio-oil products. The heating rate of the co-pyrolysis was kept low and residence time was in the order of seconds to accommodate high yield of oil originating from plastic pyrolysis. Corn cobs have high cellulose and hemicellulose content (84%) which is potential to produce bio-oil. The pyrolysis was conducted in a laboratory-scale using a fixed bed reactor with final temperature of 500°C, heating rate 5 °C/min, flow rate N2 750 mL/min, total weight of biomass and plastic material of 20 g, and hold time after peak temperature of 30 min. Set up of conditions of co-pyrolysis should lead to accommodating the production of oil originating from HDPE due to constraint of HDPE pyrolysis residence time. Mass ratio of plastics to biomass in the feed blend was varied 0:100, 25:75, 50:50, 75:25 and 100:0. It was found that by increasing HDPE content up to 100% in the feed blend, the yield of bio-oil at different mass ratios prescribed above were 28.05, 21.55, 14.55, 9.5, and 6.3wt%, respectively. Therefore, in the fixed bed reactor, producing bio-oil is constrained by low contribution of plastic feedstock to the pyrolysis liquid yield. Furthermore, for the same variation of the mass ratio, yields of the mixture of paraffins, olefins and cycloalkanes contained in bio-oil were of 0, 28.35, 40.75, 47.17, and 67.05wt%, respectively. Olefins and cycloalkanes are easily hydrogenised to produce paraffins, suitable to be used as bio-fuel. By increasing composition of HDPE in the feed blend, viscosity and pH of bio-oil change approaching to those of commercial diesel oil.

Keywords: co-pyrolysis, corn cobs, fixed bed reactor, HDPE

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3216 Preparation and Characterization of Dendrimer-Encapsulated Ytterbium Nanoparticles to Produce a New Nano-Radio Pharmaceutical

Authors: Aghaei Amirkhizi Navideh, Sadjadi Soodeh Sadat, Moghaddam Banaem Leila, Athari Allaf Mitra, Johari Daha Fariba

Abstract:

Dendrimers are good candidates for preparing metal nanoparticles because they can structurally and chemically well-defined templates and robust stabilizers. Poly amidoamine (PAMAM) dendrimer-based multifunctional cancer therapeutic conjugates have been designed and synthesized in pharmaceutical industry. In addition, encapsulated nanoparticle surfaces are accessible to substrates so that catalytic reactions can be carried out. For preparation of dendimer-metal nanocomposite, a dendrimer solution containing an average of 55 Yb+3 ions per dendrimer was prepared. Prior to reduction, the pH of this solution was adjusted to 7.5 using NaOH. NaBH4 was used to reduce the dendrimer-encapsulated Yb+3 to the zerovalent metal. The pH of the resulting solution was then adjusted to 3, using HClO4, to decompose excess BH4-. The UV-Vis absorption spectra of the mixture were recorded to ensure the formation of Yb-G5-NH2 complex. High-resolution electron microscopy (HRTEM) and size distribution results provide additional information about dendimer-metal nanocomposite shape, size, and size distribution of the particles. The resulting mixture was irradiated in Tehran Research Reactor 2h and neutron fluxes were 3×1011 n/cm2.Sec and the specific activity was 7MBq. Radiochemical and chemical and radionuclide quality control testes were carried. Gamma Spectroscopy and High-performance Liquid Chromatography HPLC, Thin-Layer Chromatography TLC were recorded. The injection of resulting solution to solid tumor in mice shows that it could be resized the tumor. The studies about solid tumors and nano composites show that ytterbium encapsulated-dendrimer radiopharmaceutical could be introduced as a new therapeutic for the treatment of solid tumors.

Keywords: nano-radio pharmaceutical, ytterbium, PAMAM, dendrimers

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3215 Thermodynamic Analysis of Ammonia-Water Based Regenerative Rankine Cycle with Partial Evaporation

Authors: Kyoung Hoon Kim

Abstract:

A thermodynamic analysis of a partial evaporating Rankine cycle with regeneration using zeotropic ammonia-water mixture as a working fluid is presented in this paper. The thermodynamic laws were applied to evaluate the system performance. Based on the thermodynamic model, the effects of the vapor quality and the ammonia mass fraction on the system performance were extensively investigated. The results showed that thermal efficiency has a peak value with respect to the vapor quality as well as the ammonia mass fraction. The partial evaporating ammonia based Rankine cycle has a potential to improve recovery of low-grade finite heat source.

Keywords: ammonia-water, Rankine cycle, partial evaporating, thermodynamic performance

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3214 Gas Chromatographic: Mass Spectroscopic Analysis of Citrus reticulata Fruit Peel, Zingiber officinale Rhizome, and Sesamum indicum Seed Ethanolic Extracts Possessing Antioxidant Activity and Lipid Profile Effects

Authors: Samar Saadeldin Abdelmotalab Omer, Ikram Mohamed Eltayeb Elsiddig, Saad Mohammed Hussein Ayoub

Abstract:

A variety of herbal medicinal plants are known to confer beneficial effects in regards to modification of cardiovascular ri’=sk factors. The anti-hypercholesterolaemic and antioxidant activities of the crude ethanolic extracts of Citrus reticulate fruit peel, Zingiber officinale rhizome and Sesamum indicum seed extracts have been demonstrated. These plants are assumed to possess biologically active principles, which impart their pharmacologic activities. GC-MS analysis of the ethanolic extracts was carried out to identify the active principles and their percentages of occurrence in the analytes. Analysis of the extracts was carried out using (GS-MS QP) type Schimadzu 2010 equipped with a capillary column RTX-50 (restec), (length 30mm, diameter 0.25mm, and thickness 0.25mm). Helium was used as a carrier gas, the temperature was programmed at 200°C for 5 minutes at a rate of 15ml/minute, and the extracts were injected using split injection mode. The identification of different components was achieved from their Mass Spectra and Retention time, compared with those in the NIST library. The results revealed the presence of 80 compounds in Sudanese locally grown C. reticulata fruit peel extract, most of which were monoterpenoid compounds including Limonene (3.03%), Alpha & Gamma - terpinenes (2.61%), Linalool (1.38%), Citral (1.72%) which are known to have profound antioxidant effects. The Sesquiterpenoids Humulene (0.26%) and Caryophyllene (1.97%) were also identified, the latter known to have profound anti-anxiety and anti-depressant activity in addition to the beneficiary effects in lipid regulation. The analysis of the locally grown S. indicum oily and water soluble portions of seed extract revealed the presence of a total of 64 compounds with considerably high percentage of the mono-unsaturated fatty acid ester methyl oleate (66.99%) in addition to methyl stearate (9.35%) and palmitate (15.71%) of oil portion, whereas, plant sterols including Gamma-sitosterol (13.5%), fucosterol (2.11%) and stigmasterol (1.95%) in addition to gamma-tocopherol (1.16%) were detected in extract water-soluble portion. The latter indicate various principles known to have valuable pharmacological benefits including antioxidant activities and beneficiary effects on intestinal cholesterol absorption and regulation of serum cholesterol levels. Z. officinale rhizome extract analysis revealed the presence of 93 compounds, the most abundant were alpha-zingeberine (16.5%), gingerol (9.25%), alpha-sesquiphellandrene (8.3%), zingerone (6.78%), beta-bisabolene (4.19%), alpha-farnesene (3.56%), ar-curcumene (3.29%), gamma-elemene (1.25%) and a variety of other compounds. The presence of these active principles reflected on the activity of the extract. Activity could be assigned to a single or a combination of two or more extract components. GC-MS analysis concluded the occurrence of compounds known to possess antioxidant activity and lipid profile effects.

Keywords: gas chromatography, indicum, officinale, reticulata

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3213 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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3212 A Descriptive Study of the Mineral Content of Conserved Forage Fed to Horses in the United Kingdom, Ireland, and France

Authors: Louise Jones, Rafael De Andrade Moral, John C. Stephens

Abstract:

Background: Minerals are an essential component of correct nutrition. Conserved hay/haylage is an important component of many horse's diets. Variations in the mineral content of conserved forage should be considered when assessing dietary intake. Objectives: This study describes the levels and differences in 15 commonly analysed minerals in conserved forage fed to horses in the United Kingdom (UK), Ireland (IRL), and France (FRA). Methods: Hay (FRA n=92, IRL n=168, UK n=152) and haylage samples (UK n=287, IRL n=49) were collected during 2017-2020. Mineral analysis was undertaken using inductively coupled plasma-mass spectrometry (ICP-MS). Statistical analysis was performed using beta regression, Gaussian, or gamma models, depending on the nature of the response variable. Results: There are significant differences in the mineral content of the UK, IRL, and FRA conserved forage samples. FRA hay samples had a significantly higher (p < 0.05) levels of Sulphur (0.16 ± 0.0051 %), Calcium (0.56 ± 0.0342%), Magnesium (0.16 ± 0.0069 mg/ kg DM), Iron (194 ± 23.0 mg/kg DM), Cobalt (0.21 ± 0.0244 mg/kg DM) and Copper (4.94 ± 0.196 mg/kg DM) content compared to hay from the other two countries. UK hay samples had significantly less (p < 0.05) Selenium (0.07 ± 0.0084 mg/kg DM), whilst IRL hay samples were significantly (p < 0.05) higher in Chloride (0.9 ± 0.026mg/kg DM) compared to hay from the other two countries. IRL haylage samples were significantly (p < 0.05) higher in Phosphorus (0.26 ± 0.0102 %), Sulphur (0.17 ± 0.0052 %), Chloride (1.01 ± 0.0519 %), Calcium (0.54 ± 0.0257 %), Selenium (0.17 ± 0.0322 mg/kg DM) and Molybdenum (1.47 ± 0.137 mg/kg DM) compared to haylage from the UK. Main Limitations: Forage samples were obtained from professional yards and may not be reflective of forages fed by most horse owners. Information regarding soil type, species of grass, fertiliser treatment, harvest, or storage conditions were not included in this study. Conclusions: At a DM intake of 2% body weight, conserved forage as sampled in this study will be insufficient to meet Zinc, Iodine, and Copper NRC maintenance requirements, and Se intake will also be insufficient for horses fed the UK conserved forage. Many horses receive hay/haylage as the main component of their diet; this study highlights the need to consider forage analysis when making dietary recommendations.

Keywords: conserved forage, hay, haylage, minerals

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3211 Wood as a Climate Buffer in a Supermarket

Authors: Kristine Nore, Alexander Severnisen, Petter Arnestad, Dimitris Kraniotis, Roy Rossebø

Abstract:

Natural materials like wood, absorb and release moisture. Thus wood can buffer indoor climate. When used wisely, this buffer potential can be used to counteract the outer climate influence on the building. The mass of moisture used in the buffer is defined as the potential hygrothermal mass, which can be an energy storage in a building. This works like a natural heat pump, where the moisture is active in damping the diurnal changes. In Norway, the ability of wood as a material used for climate buffering is tested in several buildings with the extensive use of wood, including supermarkets. This paper defines the potential of hygrothermal mass in a supermarket building. This includes the chosen ventilation strategy, and how the climate impact of the building is reduced. The building is located above the arctic circle, 50m from the coastline, in Valnesfjord. It was built in 2015, has a shopping area, including toilet and entrance, of 975 m². The climate of the area is polar according to the Köppen classification, but the supermarket still needs cooling on hot summer days. In order to contribute to the total energy balance, wood needs dynamic influence to activate its hygrothermal mass. Drying and moistening of the wood are energy intensive, and this energy potential can be exploited. Examples are to use solar heat for drying instead of heating the indoor air, and raw air with high enthalpy that allow dry wooden surfaces to absorb moisture and release latent heat. Weather forecasts are used to define the need for future cooling or heating. Thus, the potential energy buffering of the wood can be optimized with intelligent ventilation control. The ventilation control in Valnesfjord includes the weather forecast and historical data. That is a five-day forecast and a two-day history. This is to prevent adjustments to smaller weather changes. The ventilation control has three zones. During summer, the moisture is retained to dampen for solar radiation through drying. In the winter time, moist air let into the shopping area to contribute to the heating. When letting the temperature down during the night, the moisture absorbed in the wood slow down the cooling. The ventilation system is shut down during closing hours of the supermarket in this period. During the autumn and spring, a regime of either storing the moisture or drying out to according to the weather prognoses is defined. To ensure indoor climate quality, measurements of CO₂ and VOC overrule the low energy control if needed. Verified simulations of the Valnesfjord building will build a basic model for investigating wood as a climate regulating material also in other climates. Future knowledge on hygrothermal mass potential in materials is promising. When including the time-dependent buffer capacity of materials, building operators can achieve optimal efficiency of their ventilation systems. The use of wood as a climate regulating material, through its potential hygrothermal mass and connected to weather prognoses, may provide up to 25% energy savings related to heating, cooling, and ventilation of a building.

Keywords: climate buffer, energy, hygrothermal mass, ventilation, wood, weather forecast

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3210 The Effect of Impact on the Knee Joint Due to the Shocks during Double Impact Phase of Gait Cycle

Authors: Jobin Varghese, V. M. Akhil, P. K. Rajendrakumar, K. S. Sivanandan

Abstract:

The major contributor to the human locomotion is the knee flexion and extension. During heel strike, a huge amount of energy is transmitted through the leg towards knee joint, which in fact is damped at heel and leg muscles. During high shocks, although it is damped to a certain extent, the balance force transmits towards knee joint which could damage the knee. Due to the vital function of the knee joint, it should be protected against damage due to additional load acting on it. This work concentrates on the development of spring mass damper system which exactly replicates the stiffness at the heel and muscles and the objective function is optimized to minimize the force acting at the knee joint. Further, the data collected using force plate are put into the model to verify its integrity and are found to be in good agreement.

Keywords: spring, mass, damper, knee joint

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3209 A Parametric Investigation into the Free Vibration and Flutter Characteristics of High Aspect Ratio Aircraft Wings Using Polynomial Distributions of Stiffness and Mass Properties

Authors: Ranjan Banerjee, W. D. Gunawardana

Abstract:

The free vibration and flutter analysis plays a major part in aircraft design which is indeed, a mandatory requirement. In particular, high aspect ratio transport airliner wings are prone to free vibration and flutter problems that must be addressed during the design process as demanded by the airworthiness authorities. The purpose of this paper is to carry out a detailed free vibration and flutter analysis for a wide range of high aspect ratio aircraft wings and generate design curves to provide useful visions and understandings of aircraft design from an aeroelastic perspective. In the initial stage of the investigation, the bending and torsional stiffnesses of a number of transport aircraft wings are looked at and critically examined to see whether it is possible to express the stiffness distributions in polynomial form, but in a sufficiently accurate manner. A similar attempt is made for mass and mass moment of inertia distributions of the wing. Once the choice of stiffness and mass distributions in polynomial form is made, the high aspect ratio wing is idealised by a series of bending-torsion coupled beams from a structural standpoint. Then the dynamic stiffness method is applied to compute the natural frequencies and mode shape of the wing. Next the wing is idealised aerodynamically and to this end, unsteady aerodynamic of Theodorsen type is employed to represent the harmonically oscillating wing. Following this step, a normal mode method through the use of generalised coordinates is applied to formulate the flutter problem. In essence, the generalised mass, stiffness and aerodynamic matrices are combined to obtain the flutter matrix which is subsequently solved in the complex domain to determine the flutter speed and flutter frequency. In the final stage of the investigation, an exhaustive parametric study is carried out by varying significant wing parameters to generate design curves which help to predict the free vibration and flutter behaviour of high aspect ratio transport aircraft wings in a generic manner. It is in the aeroelastic context of aircraft design where the results are expected to be most useful.

Keywords: high-aspect ratio wing, flutter, dynamic stiffness method, free vibration, aeroelasticity

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3208 Glacier Dynamics and Mass Fluctuations in Western Himalayas: A Comparative Analysis of Pir-Panjal and Greater Himalayan Ranges in Jhelum Basin, India

Authors: Syed Towseef Ahmad, Fatima Amin, Pritha Acharya, Anil K. Gupta, Pervez Ahmad

Abstract:

Glaciers being the sentinels of climate change, are the most visible evidence of global warming. Given the unavailability of observed field-based data, this study has focussed on the use of geospatial techniques to obtain information about the glaciers of Pir-Panjal (PPJ) and the Great Himalayan Regions of Jhelum Basin (GHR). These glaciers need to be monitored in line with the variations in climatic conditions because they significantly contribute to various sectors in the region. The main aim of this study is to map the glaciers in the two adjacent regions (PPJ and GHR) in the north-western Himalayas with different topographies and compare the changes in various glacial attributes during two different time periods (1990-2020). During the last three decades, both PPJ as well as GHR regions have observed deglaciation of around 36 and 26 percent, respectively. The mean elevation of GHR glaciers has increased from 4312 to 4390 masl, while the same for PPJ glaciers has increased from 4085 to 4124 masl during the observation period. Using accumulation area ratio (AAR) method, mean mass balance of -34.52 and -37.6 cm.w.e was recorded for the glaciers of GHR and PPJ, respectively. The difference in areal and mass loss of glaciers in these regions may be due to (i) the smaller size of PPJ glaciers which are all smaller than 1 km² and are thus more responsive to climate change (ii) Higher mean elevation of GHR glaciers (iii) local variations in climatic variables in these glaciated regions. Time series analysis of climate variables indicates that both the mean maximum and minimum temperatures of Qazigund station (Tmax= 19.2, Tmin= 6.4) are comparatively higher than the Pahalgam station (Tmax= 18.8, Tmin= 3.2). Except for precipitation in Qazigund (Slope= - 0.3 mm a⁻¹), each climatic parameter has shown an increasing trend during these three decades, and with the slope of 0.04 and 0.03°c a⁻¹, the positive trend in Tmin (pahalgam) and Tmax (qazigund) are observed to be statistically significant (p≤0.05).

Keywords: glaciers, climate change, Pir-Panjal, greater Himalayas, mass balance

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3207 Molecular Topology and TLC Retention Behaviour of s-Triazines: QSRR Study

Authors: Lidija R. Jevrić, Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević

Abstract:

Quantitative structure-retention relationship (QSRR) analysis was used to predict the chromatographic behavior of s-triazine derivatives by using theoretical descriptors computed from the chemical structure. Fundamental basis of the reported investigation is to relate molecular topological descriptors with chromatographic behavior of s-triazine derivatives obtained by reversed-phase (RP) thin layer chromatography (TLC) on silica gel impregnated with paraffin oil and applied ethanol-water (φ = 0.5-0.8; v/v). Retention parameter (RM0) of 14 investigated s-triazine derivatives was used as dependent variable while simple connectivity index different orders were used as independent variables. The best QSRR model for predicting RM0 value was obtained with simple third order connectivity index (3χ) in the second-degree polynomial equation. Numerical values of the correlation coefficient (r=0.915), Fisher's value (F=28.34) and root mean square error (RMSE = 0.36) indicate that model is statistically significant. In order to test the predictive power of the QSRR model leave-one-out cross-validation technique has been applied. The parameters of the internal cross-validation analysis (r2CV=0.79, r2adj=0.81, PRESS=1.89) reflect the high predictive ability of the generated model and it confirms that can be used to predict RM0 value. Multivariate classification technique, hierarchical cluster analysis (HCA), has been applied in order to group molecules according to their molecular connectivity indices. HCA is a descriptive statistical method and it is the most frequently used for important area of data processing such is classification. The HCA performed on simple molecular connectivity indices obtained from the 2D structure of investigated s-triazine compounds resulted in two main clusters in which compounds molecules were grouped according to the number of atoms in the molecule. This is in agreement with the fact that these descriptors were calculated on the basis of the number of atoms in the molecule of the investigated s-triazine derivatives.

Keywords: s-triazines, QSRR, chemometrics, chromatography, molecular descriptors

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