Search results for: bond ball mill
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 1026

Search results for: bond ball mill

726 Determination of Resistance to Freezing of Bonded Façade Joint

Authors: B. Nečasová, P. Liška, J. Šlanhof

Abstract:

Verification of vented wooden façade system with bonded joints is presented in this paper. The potential of bonded joints is studied and described in more detail. The paper presents the results of an experimental and theoretical research about the effects of freeze cycling on the bonded joint. For the purpose of tests spruce timber profiles were chosen for the load bearing substructure. Planks from wooden plastic composite and Siberian larch are representing facade cladding. Two types of industrial polyurethane adhesives intended for structural bonding were selected. The article is focused on the preparation as well as on the subsequent curing and conditioning of test samples. All test samples were subjected to 15 cycles that represents sudden temperature changes, i.e. immersion in a water bath at (293.15 ± 3) K for 6 hours and subsequent freezing to (253.15 ± 2) K for 18 hours. Furthermore, the retention of bond strength between substructure and cladding was tested and strength in shear was determined under tensile stress. Research data indicate that little, if any, damage to the bond results from freezing cycles. Additionally, the suitability of selected group of adhesives in combination with timber substructure was confirmed.

Keywords: adhesive system, bonded joints, wooden lightweight façade, timber substructure

Procedia PDF Downloads 371
725 Integrating Qualitative and Behavioural Insights to Increase the Take-Up of an Education Savings Program for Low Income Canadians

Authors: Mathieu Audet, Monica Soliman, Emilie Eve Gravel, Rebecca Friesdorf

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Access to higher education is critical for reducing social inequalities. The Canada Learning Bond (CLB) is a government savings incentive aimed at increasing higher education access for children of low income families by providing money toward a Registered Education Savings Plan. To better understand the educational and financial decision-making of low income families, Employment Social Development Canada conducted qualitative fieldwork with eligible parents and children, teachers, and community organizations promoting the Bond. Insights from this fieldwork were then used to develop letters to better target the needs and experiences of eligible families. In the present study, we conducted a randomized controlled trial with children ages 12 to 13, the oldest cohort of eligible children, to test the effectiveness of the new letters. Parents or caregivers of 150,088 eligible children were assigned to one of five letter conditions promoting the Bond or to a control condition that did not receive a letter. The letter conditions were: (a) the standard letter from past outreach, (b) a letter presenting the exact amount the child was eligible to receive, enhancing the salience of benefits, (c) a letter with a social norm, (d) a letter with an image emphasizing the feasibility of higher education by presenting the diversity of options (i.e., college, trade schools, apprenticeships) – many participants interviewed viewed that university was unfeasible, and (e) a letter minimizing references to 'saving' (i.e., not framing the Bond explicitly as a savings incentive) – a concept that did not resonate with low income families who felt they could not afford to save. The exact amount was also presented in letters (c) through (e). The letter minimizing references to 'saving' and presenting the exact amount had the highest net take-up rate at 6.6%, compared to 3.5% for the standard letter group. Furthermore, this trial’s BI-informed letters showed the largest impact on take-up so far, with a net take-up of 5.7% compared to 3.0% and 3.9% in the first two trials. This research highlights the value of mixed-method approaches combining qualitative and behavioural insights methods for developing context-sensitive interventions for social programs. By gaining a deeper understanding of the needs and experiences of program users through qualitative fieldwork, and then integrating these insights into behaviourally informed communications, we were able to increase take-up of an education savings program, which may ultimately improve access to higher education in children of low income families.

Keywords: access to higher education, behavioral insights, government, innovation, mixed-methods, social programs

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724 Understanding the Fundamental Driver of Semiconductor Radiation Tolerance with Experiment and Theory

Authors: Julie V. Logan, Preston T. Webster, Kevin B. Woller, Christian P. Morath, Michael P. Short

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Semiconductors, as the base of critical electronic systems, are exposed to damaging radiation while operating in space, nuclear reactors, and particle accelerator environments. What innate property allows some semiconductors to sustain little damage while others accumulate defects rapidly with dose is, at present, poorly understood. This limits the extent to which radiation tolerance can be implemented as a design criterion. To address this problem of determining the driver of semiconductor radiation tolerance, the first step is to generate a dataset of the relative radiation tolerance of a large range of semiconductors (exposed to the same radiation damage and characterized in the same way). To accomplish this, Rutherford backscatter channeling experiments are used to compare the displaced lattice atom buildup in InAs, InP, GaP, GaN, ZnO, MgO, and Si as a function of step-wise alpha particle dose. With this experimental information on radiation-induced incorporation of interstitial defects in hand, hybrid density functional theory electron densities (and their derived quantities) are calculated, and their gradient and Laplacian are evaluated to obtain key fundamental information about the interactions in each material. It is shown that simple, undifferentiated values (which are typically used to describe bond strength) are insufficient to predict radiation tolerance. Instead, the curvature of the electron density at bond critical points provides a measure of radiation tolerance consistent with the experimental results obtained. This curvature and associated forces surrounding bond critical points disfavors localization of displaced lattice atoms at these points, favoring their diffusion toward perfect lattice positions. With this criterion to predict radiation tolerance, simple density functional theory simulations can be conducted on potential new materials to gain insight into how they may operate in demanding high radiation environments.

Keywords: density functional theory, GaN, GaP, InAs, InP, MgO, radiation tolerance, rutherford backscatter channeling

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723 Indirect Regeneration and Somatic Embryogenesis from Leaf and Stem Explants of Crassula ovata 42-45 (Mill.) Druce: An Ornamental Medicinal Plant

Authors: A. B. A. Ahmed, D. I. Amar, R. M. Taha

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This research aims to investigate callus induction, somatic embryogenesis and indirect plant regeneration of Crassula ovata (Mill.) Druce – the famous ornamental plant. Experiment no.1: Callus induction was obtained from leaf and stem explants on Murashige and Skoog (MS) medium supplemented with various plant growth regulators (PGRs). Effects of different PGRs, plant regeneration and subsequent plantlet conversion were also assessed. Indirect plant regeneration was achieved from the callus of stem explants by the addition of 1.5 mg/L Kinetin (KN) alone. Best shoot induction was achieved (6.5 shoots/per explant) after 60 days. For successful rooting, regenerated plantlets were sub-cultured on the same MS media supplemented with 1.5 mg/L KN alone. The rooted plantlets were acclimatized and the survival rate was 90%. Experiment no.2: Results revealed that 0.5 mg/L 2,4-D alone and in combination with 1.0 mg/L 6-Benzyladenine (BA) gave 89.8% callus from the stem explants as compared to leaf explants. Callus proliferation and somatic embryo formation were also evaluated by ‘Double Staining Method’ and different stages of somatic embryogenesis were revealed by scanning electron microscope. Full Strength MS medium produced the highest number (49.6%) of cotyledonary stage somatic embryos (SEs). Mature cotyledonary stage SEs developed into plantlets after 12 weeks of culture. Well-rooted plantlets were successfully acclimatized at the survival rate of 85%. Indirectly regenerated plants did not show any detectable variation in morphological and growth characteristics when compared with the donor plant.

Keywords: callus induction, indirect plant regeneration, double staining, somatic embryogenesis, Crassula ovata

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722 Effect of Pressure and Glue Spread on the Bonding Properties of CLT Panels Made from Low-Grade Hardwood

Authors: Sumanta Das, Miroslav Gašparík, Tomáš Kytka, Anil Kumar Sethy

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In this modern century, Cross-laminated timber (CLT) evolved as an excellent material for building and high load-bearing structural applications worldwide. CLT is produced mainly from softwoods such as Norway spruce, White fir, Scots pine, European larch, Douglas fir, and Swiss stone pine. The use of hardwoods in CLT production is still at an early stage, and the utilization of hardwoods is expected to provide the opportunity for obtaining higher bending stiffness and shear resistance to CLT panels. In load-bearing structures like CLT, bonding is an important character that is needed to evaluate. One particular issue with using hardwood lumber in CLT panels is that it is often more challenging to achieve a strong, durable adhesive bond. Several researches in the past years have already evaluated the bonding properties of CLT panels from hardwood both from higher and lower densities. This research aims to identify the effect of pressure and glue spread and evaluate which poplar lumber characteristics affect adhesive bond quality. Three-layered CLT panels were prepared from poplar wood with one-component polyurethane (PUR) adhesive by applying pressure of 0.6 N/mm2 and 1 N/mm2 with a glue spread rate of 160 and 180 g/m2. The delamination and block shear tests were carried out as per EN 16351:2015, and the wood failure percentage was also evaluated. The results revealed that glue spread rate and applied pressure significantly influenced both the shear bond strength and wood failure percentage of the CLT. However, samples with lower pressure 0.6 N/mm2 and less glue spread rate showed delamination, and in samples with higher pressure 1 N/mm2 and higher glue spread rate, no delamination was observed. All the properties determined by this study met the minimum requirement mentioned in EN 16351:2015 standard.

Keywords: cross-laminated timber, delamination, glue spread rate, poplar, pressure, PUR, shear strength, wood failure percentage

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721 Antifeedant Activity of Plant Extracts on the Spongy Moth (Lymantria dispar) Larvae

Authors: Jovana M. Ćirković, Aleksandar M. Radojković, Sanja Z. Perać, Jelena N. Jovanović, Zorica M. Branković, Slobodan D. Milanović, Ivan Lj. Milenković, Jovan N. Dobrosavljević, Nemanja V. Simović, Vanja M. Tadić, Ana R. Žugić, Goran O. Branković

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The protection of forests is a national interest and of strategic importance in every country. The spongy moth (Lymantria dispar) is a damaging invasive pest that can weaken and destroy trees by defoliating them. Chemical pesticides commonly used to protect forests against spongy moths not only have a negative impact on terrestrial and aquatic organisms/ecosystems but also often fail to provide significant protection. Therefore, many eco-friendly alternatives have been considered. Within this research, a new biopesticide was developed based on the method of nanoencapsulation of plant extracts in a biopolymer matrix, which provides a slow release of the active components during a substantial time period. The antifeedant activity of plant extracts of common (Fraxinus excelsior L.), manna (F. ornus L.) ash tree, and the tree of heaven Ailanthus altissima (Mill.) was tested on the spongy moth (Lymantria dispar L, 1758) larvae. To test the antifeedant activity of these compounds, the choice and non-choice tests in laboratory conditions for different plant extract concentrations (0.01, 0.1, 0.5, and 1 % v/v) were carried out. In both cases, the best results showed formulations based on the tree of heaven and common ash for the concentration of 1%, with deterioration indices of 163 and 132, respectively. The main benefit of these formulations is their versatility, effectiveness, prolonged effect, and because they are completely environmentally acceptable. Therefore, they can be considered for suppression of the spongy moth in forest ecosystems.

Keywords: Ailanthus altissima (Mill.), Fraxinus excelsior L., encapsulation, Lymantria dispar

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720 Determination of the Pull-Out/ Holding Strength at the Taper-Trunnion Junction of Hip Implants

Authors: Obinna K. Ihesiulor, Krishna Shankar, Paul Smith, Alan Fien

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Excessive fretting wear at the taper-trunnion junction (trunnionosis) apparently contributes to the high failure rates of hip implants. Implant wear and corrosion lead to the release of metal particulate debris and subsequent release of metal ions at the taper-trunnion surface. This results in a type of metal poisoning referred to as metallosis. The consequences of metal poisoning include; osteolysis (bone loss), osteoarthritis (pain), aseptic loosening of the prosthesis and revision surgery. Follow up after revision surgery, metal debris particles are commonly found in numerous locations. Background: A stable connection between the femoral ball head (taper) and stem (trunnion) is necessary to prevent relative motions and corrosion at the taper junction. Hence, the importance of component assembly cannot be over-emphasized. Therefore, the aim of this study is to determine the influence of head-stem junction assembly by press fitting and the subsequent disengagement/disassembly on the connection strength between the taper ball head and stem. Methods: CoCr femoral heads were assembled with High stainless hydrogen steel stem (trunnion) by Push-in i.e. press fit; and disengaged by Pull-out test. The strength and stability of the two connections were evaluated by measuring the head pull-out forces according to ISO 7206-10 standards. Findings: The head-stem junction strength linearly increases with assembly forces.

Keywords: wear, modular hip prosthesis, taper head-stem, force assembly and disassembly

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719 Comparison Between Nano Composite and Pits and Fissure Sealant: In Vitro Study

Authors: Osama Safwat Mohamed

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Pits and fissures dental caries can be prevented using sealant material. This study aimed to compare the microleakage and interfacial morphology of flowable nanocomposites and conventional pit and fissure sealants. 60 extracted intact and caries-free permanent mandibular third molars. The teeth were randomly divided into three groups (n = 20) according to the material used for pit and fissure sealant. Group I: Unfilled resin-based pits and fissure sealant, Group II: Unfilled resin-based pits and fissure sealant with bond and Group III: Nano flowable composite resin with bond. The results showed that nano-flowable composite was significantly better than the conventional sealants groups p = 0.000. As well there was better as well, there were gaps between sealants and the tooth surfaces in groups I and II, but for group III, there was close contact between the nano-flowable composite and tooth surfaces. It was concluded that nano-flowable composite showed better microleakage and interfacial morphology results than conventional pits and fissure sealant and offered promising results at the fissure sealing.

Keywords: pits and fissures, Sealant, nanocomposite, dental caries

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718 Application of 3-6 Years Old Children Basketball Appropriate Forms of Teaching Auxiliary Equipment in Early Childhood Basketball Game

Authors: Hai Zeng, Anqing Liu, Shuguang Dan, Ying Zhang, Yan Li, Zihang Zeng

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Children are strong; the country strong, the development of children Basketball is a strategic advantage. Common forms of basketball equipment has been difficult to meet the needs of young children teaching the game of basketball, basketball development for 3-6 years old children in the form of appropriate teaching aids is a breakthrough basketball game teaching children bottlenecks, improve teaching critical path pleasure, but also the development of early childhood basketball a necessary requirement. In this study, literature, questionnaires, focus group interviews, comparative analysis, for domestic and foreign use of 12 kinds of basketball teaching aids (cloud computing MINI basketball, adjustable basketball MINI, MINI basketball court, shooting assist paw print ball, dribble goggles, dribbling machine, machine cartoon shooting, rebounding machine, against the mat, elastic belt, ladder, fitness ball), from fun and improve early childhood shooting technique, dribbling technology, as well as offensive and defensive rebounding against technology conduct research on conversion technology. The results show that by using appropriate forms of teaching children basketball aids, can effectively improve children's fun basketball game, targeted to improve a technology, different types of aids from different perspectives enrich the connotation of children basketball game. Recommended for children of color psychology, cartoon and environmentally friendly material production aids, and increase research efforts basketball aids children, encourage children to sports teachers aids applications.

Keywords: appropriate forms of children basketball, auxiliary equipment, appli, MINI basketball, 3-6 years old children, teaching

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717 The Relationship between Spanish Economic Variables: Evidence from the Wavelet Techniques

Authors: Concepcion Gonzalez-Concepcion, Maria Candelaria Gil-Fariña, Celina Pestano-Gabino

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We analyze six relevant economic and financial variables for the period 2000M1-2015M3 in the context of the Spanish economy: a financial index (IBEX35), a commodity (Crude Oil Price in euros), a foreign exchange index (EUR/USD), a bond (Spanish 10-Year Bond), the Spanish National Debt and the Consumer Price Index. The goal of this paper is to analyze the main relations between them by computing the Wavelet Power Spectrum and the Cross Wavelet Coherency associated with Morlet wavelets. By using a special toolbox in MATLAB, we focus our interest on the period variable. We decompose the time-frequency effects and improve the interpretation of the results by non-expert users in the theory of wavelets. The empirical evidence shows certain instability periods and reveals various changes and breaks in the causality relationships for sample data. These variables were individually analyzed with Daubechies Wavelets to visualize high-frequency variance, seasonality, and trend. The results are included in Proceeding 20th International Academic Conference, 2015, International Institute of Social and Economic Sciences (IISES), Madrid.

Keywords: economic and financial variables, Spain, time-frequency domain, wavelet coherency

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716 Porcelain Paste Processing by Robocasting 3D: Parameters Tuning

Authors: A. S. V. Carvalho, J. Luis, L. S. O. Pires, J. M. Oliveira

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Additive manufacturing technologies (AM) experienced a remarkable growth in the latest years due to the development and diffusion of a wide range of three-dimensional (3D) printing techniques. Nowadays we can find techniques available for non-industrial users, like fused filament fabrication, but techniques like 3D printing, polyjet, selective laser sintering and stereolithography are mainly spread in the industry. Robocasting (R3D) shows a great potential due to its ability to shape materials with a wide range of viscosity. Industrial porcelain compositions showing different rheological behaviour can be prepared and used as candidate materials to be processed by R3D. The use of this AM technique in industry is very residual. In this work, a specific porcelain composition with suitable rheological properties will be processed by R3D, and a systematic study of the printing parameters tuning will be shown. The porcelain composition was formulated based on an industrial spray dried porcelain powder. The powder particle size and morphology was analysed. The powders were mixed with water and an organic binder on a ball mill at 200 rpm/min for 24 hours. The batch viscosity was adjusted by the addition of an acid solution and mixed again. The paste density, viscosity, zeta potential, particle size distribution and pH were determined. In a R3D system, different speed and pressure settings were studied to access their impact on the fabrication of porcelain models. These models were dried at 80 °C, during 24 hours and sintered in air at 1350 °C for 2 hours. The stability of the models, its walls and surface quality were studied and their physical properties were accessed. The microstructure and layer adhesion were observed by SEM. The studied processing parameters have a high impact on the models quality. Moreover, they have a high impact on the stacking of the filaments. The adequate tuning of the parameters has a huge influence on the final properties of the porcelain models. This work contributes to a better assimilation of AM technologies in ceramic industry. Acknowledgments: The RoboCer3D project – project of additive rapid manufacturing through 3D printing ceramic material (POCI-01-0247-FEDER-003350) financed by Compete 2020, PT 2020, European Regional Development Fund – FEDER through the International and Competitive Operational Program (POCI) under the PT2020 partnership agreement.

Keywords: additive manufacturing, porcelain, robocasting, R3D

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715 Potential of Palm Oil Mill Effluent in Algae Cultivation for Biodiesel Production

Authors: Nur Azreena Idris, Soh Kheang Loh, Harrison Lau Lik Nang, Yuen May Choo, Eminour Muzalina Mustafa, Vijaysri Vello, Cheng Yau Tan, Siew Moi Phang

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It is estimated that about 0.65-0.67 m3 of palm oil mill effluent (POME) is generated when one tonne of fresh fruit bunches is processed. Owning to the high content of nutrients in POME, it has high potential as a medium for microalgae growth. This study attempted determining the growth rate, biomass productivity and biochemical composition of microalgae (Chlorella sp.) grown in different POME concentrations i.e. 6.25%, 12.5%, 25% and 50% at outdoor conditions using a 200-mL capacity high rate algae pond (HRAP) and 2 closed photobioreactors (PBRs) i.e. annular and flat panel. The strain, Chlorella sp. grown on 12.5% of POME in flat panel PBR exhibited the highest specific growth rate of 0.32/day and biomass productivity (27.1 mg/L/day) followed by those in HRAP and annular PBR. It further showed that a good growth of Chlorella sp. in 12.5% of POME could sufficiently reduce the nutrients of POME such as phosphate (PO4), nitrate (NO3), nitrite (NO2) and chemical oxygen demand (COD). The extracted algal oil from POME culture showed that the saturated fatty acids decreased while polyunsaturated fatty acids increased compared to those cultured in standard culture medium (Bold’s Basal medium). The biochemical compositions of the algae grown in flat panel PBR were the highest with lipid, protein and carbohydrate productivity of 17.91 mg/L/day, 34.65 mg/L/day and 21.44 mg/L/day, respectively. The microalgae cultivation in diluted POME had not only shown potential as biodiesel feedstock based on the fatty acids profile but also the ability to reduce pollutants e.g. PO4, NO3, NO2 and COD in biological wastewater treatment.

Keywords: wastewater treatment, photobioreactors, biomass productivity, specific growth rate

Procedia PDF Downloads 235
714 Impact of School-Based Gymnastic Program on Skill-Related Fitness in Early Adolescent Students

Authors: Dinko Vuleta, Dejan Madić, Goran Sporiš, Nebojša Trajković

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The aim of this study was to determine the effects of gymnastics program in school on skill-related fitness in early adolescent students. The study involved 58 adolescent students (12.82±0.54 years; Height 156.81±8.16 cm; 53.46±12.31 kg) from primary school divided into two groups, following the randomization. The gymnastic group was involved in a 12 week of gymnastics classes, while the control group only participated in usual PE classes which consisted of multi-sport activities. The variables were selected within the several fitness batteries, measuring coordination (polygon backwards), upper and lower body strength standing long jump and medicine ball throw), speed (20 m sprint) and agility (4x10 test). Pre-test to post-test values showed significant improvements in all tested variables (p<0.05), except for the 4x10m test, where there were no significant improvements in neither of the groups (p>0.05). Significant interactions of time by group were observed for coordination, sprint speed, standing long jump and medicine ball throw (p<0.05). The results showed significant increase in skill-related fitness of the participants in the gymnastic group compared to the control group. Therefore, participation in gymnastics must be recommended as a positive foundational activity for school-aged children, from early childhood to adulthood. Additionally, the results can provide useful information in optimizing the training loads of pupils involved in gymnastic training throughout PE classes.

Keywords: effects, PE classes, physical fitness, training

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713 VII Phytochemistry UNIT-IV Glycoside

Authors: Magy Magdy Danial Riad

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Introduction: Glycosides: Enzymatic and hydrolysis reactions of glycosides, mechanism of action, SAR, therapeutic uses and toxicity of glycosides. Cardiac glycosides of digitalis, bufa and squill. Structure of salicin, hesperidin and rutin. Glycosides are certain molecules in which a sugar part is bound to some other part. Glycosides play numerous important roles in living organisms. Formally, a glycoside is any molecule in which a sugar group is bonded through its anomeric carbon to another group and form glycosidic bonds via an O-glycosidic bond or an S-glycosidic bond; glycosides involving the latter are also called thioglycosides. The purpose: the addition of sugar be bonded to a non-sugar for the molecule to qualify as a glycoside, The sugar group is then known as the glycone and the non-sugar group as the aglycone or genin part of the glycoside. The glycone can consist of a single sugar group (monosaccharide) or several sugar groups (oligosaccharide). The glycone and aglycone portions can be chemically separated by hydrolysis in the presence of acid. Methods: There are also numerous enzymes that can form and break glycosidic bonds. Results: The most important cleavage enzymes are the glycoside hydrolases, and the most important synthetic enzymes in nature are glycosyltransferases. Mutant enzymes termed glycosynthases have been developed that can form glycosidic bonds. Conclusions: There are a great many ways to chemically synthesize glycosidic bonds.

Keywords: glycosides, bufa, squill, thioglycosides

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712 Synthesis of Biologically Active Heterocyclic Compounds via C-H Bond Activation

Authors: Neeraj Kumar Mishra, In Su Kim

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The isoindoline, indazole and indole heterocycles are ubiquitous structural motif found in heterocyclic compounds as they exhibit biological and medicinal applications. For example, isoindoline motif is present in molecules that act as endothelin-A receptor antagonists and dipeptidyl peptidase inhibitors. Moreover, isoindoline derivatives are very crucial constituents in the field of materials science as attractive candidates for organic light-emitting devices. However, compounds containing the indazole motif are known to exhibit to a variety of biological activities, such as estrogen receptor, HIV protease inhibition and anti-tumor activity. The prevalence of indazoles and indoles has led to the development of many useful methods for their preparation. Thus, isoindoline, indazole and indole heterocycles can be new candidates for the next generation of pharmaceuticals. Therefore, the development of highly efficient strategies for the formation of these heterocyclic architectures is an area of great interest in organic synthesis. The past years, transition-metal-catalyzed C−H activation followed by annulation reaction has been frequently used as a powerful tool to construct various heterocycles. Herein, we describe our recent achievements about the transition-metal-catalyzed tandem cyclization reactions of N-benzyltriflamides, 1,2-disubstituted arylhydrazines, acetanilides, etc. via C−H bond activation to access the corresponding bioactive heterocylic scaffolds.

Keywords: biologically active, C-H activation, heterocyclic compounds, transition-metal catalysts

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711 Combining Nitrocarburisation and Dry Lubrication for Improving Component Lifetime

Authors: Kaushik Vaideeswaran, Jean Gobet, Patrick Margraf, Olha Sereda

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Nitrocarburisation is a surface hardening technique often applied to improve the wear resistance of steel surfaces. It is considered to be a promising solution in comparison with other processes such as flame spraying, owing to the formation of a diffusion layer which provides mechanical integrity, as well as its cost-effectiveness. To improve other tribological properties of the surface such as the coefficient of friction (COF), dry lubricants are utilized. Currently, the lifetime of steel components in many applications using either of these techniques individually are faced with the limitations of the two: high COF for nitrocarburized surfaces and low wear resistance of dry lubricant coatings. To this end, the current study involves the creation of a hybrid surface using the impregnation of a dry lubricant on to a nitrocarburized surface. The mechanical strength and hardness of Gerster SA’s nitrocarburized surfaces accompanied by the impregnation of the porous outermost layer with a solid lubricant will create a hybrid surface possessing both outstanding wear resistance and a low friction coefficient and with high adherence to the substrate. Gerster SA has the state-of-the-art technology for the surface hardening of various steels. Through their expertise in the field, the nitrocarburizing process parameters (atmosphere, temperature, dwelling time) were optimized to obtain samples that have a distinct porous structure (in terms of size, shape, and density) as observed by metallographic and microscopic analyses. The porosity thus obtained is suitable for the impregnation of a dry lubricant. A commercially available dry lubricant with a thermoplastic matrix was employed for the impregnation process, which was optimized to obtain a void-free interface with the surface of the nitrocarburized layer (henceforth called hybrid surface). In parallel, metallic samples without nitrocarburisation were also impregnated with the same dry lubricant as a reference (henceforth called reference surface). The reference and the nitrocarburized surfaces, with and without the dry lubricant were tested for their tribological behavior by sliding against a quenched steel ball using a nanotribometer. Without any lubricant, the nitrocarburized surface showed a wear rate 5x lower than the reference metal. In the presence of a thin film of dry lubricant ( < 2 micrometers) and under the application of high loads (500 mN or ~800 MPa), while the COF for the reference surface increased from ~0.1 to > 0.3 within 120 m, the hybrid surface retained a COF < 0.2 for over 400m of sliding. In addition, while the steel ball sliding against the reference surface showed heavy wear, the corresponding ball sliding against the hybrid surface showed very limited wear. Observations of the sliding tracks in the hybrid surface using Electron Microscopy show the presence of the nitrocarburized nodules as well as the lubricant, whereas no traces of the lubricant were found in the sliding track on the reference surface. In this manner, the clear advantage of combining nitrocarburisation with the impregnation of a dry lubricant towards forming a hybrid surface has been demonstrated.

Keywords: dry lubrication, hybrid surfaces, improved wear resistance, nitrocarburisation, steels

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710 Supramolecular Approach towards Novel Applications: Battery, Band Gap and Gas Separation

Authors: Sudhakara Naidu Neppalli, Tejas S. Bhosale

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It is well known that the block copolymer (BCP) can form a complex molecule, through non-covalent bonds such as hydrogen bond, ionic bond and co-ordination bond, with low molecular weight compound as well as with macromolecules, which provide vast applications, includes the alteration of morphology and properties of polymers. Hence we covered the research that, the importance of non-covalent bonds in increasing the non-favourable segmental interactions of the blocks was well examined by attaching and detaching the bonds between the BCP and additive. We also monitored the phase transition of block copolymer and effective interaction parameter (χeff) for Li-doped polymers using small angle x-ray scattering and transmission electron microscopy. The effective interaction parameter (χeff) between two block components was evaluated using Leibler theory based on the incompressible random phase approximation (RPA) for ionized BCP in a disordered state. Furthermore, conductivity experiments demonstrate that the ionic conductivity in the samples quenched from the different structures is morphology-independent, while it increases with increasing ion salt concentration. Morphological transitions, interaction parameter, and thermal stability also examined in quarternized block copolymer. D-spacing was used to estimate effective interaction parameter (χeff) of block components in weak and strong segregation regimes of ordered phase. Metal-containing polymer has been the topic of great attention in recent years due to their wide range of potential application. Similarly, metal- ligand complex is used as a supramolecular linker between the polymers giving rise to a ‘Metallo-Supramolecule assembly. More precisely, functionalized polymer end capped with 2, 2’:6’, 2”- terpyridine ligand can be selectively complexed with wide range of transition metal ions and then subsequently attached to other terpyridine terminated polymer block. In compare to other supramolecular assembly, BCP involved metallo-supramolecule assembly offers vast applications such as optical activity, electrical conductivity, luminescence and photo refractivity.

Keywords: band gap, block copolymer, conductivity, interaction parameter, phase transition

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709 Using Sugar Mill Waste for Biobased Epoxy Composites

Authors: Ulku Soydal, Mustafa Esen Marti, Gulnare Ahmetli

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In this study, precipitated calcium carbonate lime waste (LW) from sugar beet process was recycled as the raw material for the preparation of composite materials. Epoxidized soybean oil (ESO) was used as a co-matrix in 50 wt% with DGEBA type epoxy resin (ER). XRD was used for characterization of composites. Effects of ESO and LW filler amounts on mechanical properties of neat ER were investigated. Modification of ER with ESO remarkably enhanced plasticity of ER.

Keywords: epoxy resin, biocomposite, lime waste, properties

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708 Producing of Amorphous-Nanocrystalline Composite Powders

Authors: K. Tomolya, D. Janovszky, A. Sycheva, M. Sveda, A. Roosz

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CuZrAl amorphous alloys have attracted high interest due to unique physical and mechanical properties, which can be enhanced by adding of Ni and Ti elements. It is known that this properties can be enhanced by crystallization of amorphous alloys creating nanocrystallines in the matrix. The present work intends to produce nanosized crystalline parti-cle reinforced amorphous matrix composite powders by crystallization of amorphous powders. As the first step the amorphous powders were synthe-tized by ball-milling of crystalline powders. (Cu49Zr45Al6) 80Ni10Ti10 and (Cu49Zr44Al7) 80Ni10Ti10 (at%) alloys were ball-milled for 12 hours in order to reach the fully amorphous structure. The impact en-ergy of the balls during milling causes the change of the structure in the powders. Scanning electron microscopical (SEM) images shows that the phases mixed first and then changed into a fully amorphous matrix. Furthermore, nanosized particles in the amorphous matrix were crystallized by heat treatment of the amorphous powders that was confirmed by TEM measurement. It was of importance to define the tem-perature when the amorphous phase starts to crystal-lize. Amorphous alloys have a special heating curve and characteristic temperatures, which can be meas-ured by differential scanning calorimetry (DSC). A typical DSC curve of an amorphous alloy exhibits an endothermic event characteristic of the equilibrium glass transition (Tg) and a distinct undercooled liquid region, followed by one or two exothermic events corresponding to crystallization processes (Tp). After measuring the DSC traces of the amorphous powders, the annealing temperatures should be determined between Tx and Tp. In our experiments several temperatures from the annealing temperature range were selected and de-pendency of crystallized nanoparticles fraction on their hardness was investigated.

Keywords: amorphous structure, composite, mechanical milling, powder, scanning electron microscopy (SEM), differential scanning calorimetry (DSC), transmission electronmocroscopy (TEM)

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707 Olive-Mill Wastewater and Organo-Mineral Fertlizers Application for the Control of Parasitic Weed Phelipanche ramosa L. Pomel in Tomato

Authors: Grazia Disciglio, Francesco Lops, Annalisa Tarantino, Emanuele Tarantino

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The parasitic weed specie Phelipanche ramosa (L) Pomel is one of the major constraints in tomato crop in Apulia region (southern Italy). The experimental was considered to investigate the effect of six organic compounds (Olive miller wastewater, Allil isothiocyanate®, Alfa plus K®, Radicon®, Rizosum Max®, Kendal Nem®) on the naturally infested field of tomato growing season in 2016. The randomized block design with 3 replicates was adopted. Tomato seedling were transplant on 19 May 2016. During the growing cycle of the tomato at 74, 81, 93 and 103 days after transplantation (DAT), the number of parasitic shoots (branched plants) that had emerged in each plot was determined. At harvesting on 13 September 2016 the major quanti-qualitative yield parameters were determined, including marketable yield, mean weight, dry matter, soluble solids, fruit colour, pH and titratable acidity. The treatments provided the results show that none of treatments provided complete control against P. ramosa. However, among the products tested Olive miller wastewater, Alfa plus K®, Rizosum Max® and Kendal Nem® products applied to the soil show the number of emerged shoots significantly lower than Radicon® and especially than the Allil isothiocyanate® treatment and the untreated control. Regarding the effect of different treatments on the tomato productive parameters, the marketable yield resulted significantly higher in the same mentioned treatments which gave the lower P. ramosa infestation. No significative differences for the other fruit characteristics were observed.

Keywords: processing tomato crop, Phelipanche ramosa, olive-mill wastewater, organic fertilizers

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706 Naturalization of Aliens in Consideration of Turkish Constitutional Law: Recent Governmental Practices

Authors: Zeynep Ozkan, Cigdem Serra Uzunpinar

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Citizenship is a legal bond that binds a person to a certain state. How constitutions define ‘the citizen’ and how they regulate the elements of citizenship have great importance in terms of individuals’ duties before the state as well as the rights they own. Especially in multi-segmented societies that contain foreign elements, it becomes necessary to examinate the institution of naturalization in terms of individuals’ duty of constitutional citizenship. The meaning of citizenship in Turkey has transformed due to the changes in practices of naturalization, in parallel to receiving huge amount of immagrants with the recent Syrian Crisis, the change in the governmental system and facing economic crisis. This transformation took place in the way of a diversion from the states’ initial motive of building the bond of citizenship with the aim of founding/sustaining political unity. Hence, rising of the economic and political motives in naturalization practices are in question, instead of objective and subjective criterias, that are traditionally used on defining the notion of nation. In this study, firstly the regime of citizenship and the legal regime of aliens in Turkish legislation will be given place. Then, the transformation, that the notion of constitutional citizenship underwent, will be studied, especially on the basis of governmental practices of naturalization. The assessment will be made in the context of legal institutions brought with the new governmental system as a result of recent constitutional amendment.

Keywords: constitutional citizenship, naturalization, naturalization practices in Turkish legal system, transformation of the notion of constitutional citizenship

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705 Teachers' Emphatic Concern for Their Learners

Authors: Prakash Singh

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The focus of this exploratory study is on whether teachers demonstrate emphatic concern for their learners in planning, implementing and assessing learning outcomes in their regular classrooms. Empathy must be shown to all learners equally and not only for high-risk learners at the expense of other ability learners. Empathy demonstrated by teachers allows them to build a stronger bond with all their learners. This bond based on trust leads to positive outcomes for learners to be able to excel in their work. Empathic teachers must make every effort to simplify the subject matter for high risk learners so that these learners not only enjoy their learning activities but are also successful like their more able peers. A total of 87.5% of the participants agreed that empathy allows teachers to demonstrate humanistic values in their choice of learning materials for learners of different abilities. It is therefore important for teachers to select content and instructional materials that will contribute to the learners’ success in the mainstream of education. It is also imperative for teachers to demonstrate empathic skills and consequently, to be attuned to the emotions and emotional needs of their learners. Schools need to be reformed, not by simply lengthening the school day or by simply adding more content in the curriculum, but by making school more satisfying to learners. This must be consistent with their diverse learning needs and interests so that they gain a sense of power, fulfillment, and importance in their regular classrooms. Hence, teacher - pupil relationships based on empathic concern for the latter’s educational needs lays the foundation for quality education to be offered.

Keywords: emotional intelligence, empathy, learners’ emotional needs, teachers’ empathic skills

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704 QTAIM View of Metal-Metal Bonding in Trinuclear Mixed-Metal Bridged Ligand Clusters Containing Ruthenium and Osmium

Authors: Nadia Ezzat Al-Kirbasee, Ahlam Hussein Hassan, Shatha Raheem Helal Alhimidi, Doaa Ezzat Al-Kirbasee, Muhsen Abood Muhsen Al-Ibadi

Abstract:

Through DFT/QTAIM calculations, we have provided new insights into the nature of the M-M, M-H, M-O, and M-C bonds of the (Cp*Ru)n(Cp*Os)3−n(μ3-O)2(μ-H)(Cp* = η5-C5Me5, n= 3,2,1,0). The topological analysis of the electron density reveals important details of the chemical bonding interactions in the clusters. Calculations confirm the absence of bond critical points (BCP) and the corresponding bond paths (BP) between Ru-Ru, Ru-Os, and Os-Os. The position of bridging hydrides and Oxo atoms coordinated to Ru-Ru, Ru-Os, and Os-Os determines the distribution of the electron densities and which strongly affects the formation of the bonds between these transition metal atoms. On the other hand, the results confirm that the four clusters contain a 6c–12e and 4c–2e bonding interaction delocalized over M3(μ-H)(μ-O)2 and M3(μ-H), respectively, as revealed by the non-negligible delocalization indexes calculations. The small values for electron density ρ(b) above zero, together with the small values, again above zero, for laplacian ∇2ρ(b) and the small negative values for total energy density H(b) are shown by the Ru-H, Os-H, Ru-O, and Os-O bonds in the four clusters are typical of open shell interactions. Also, the topological data for the bonds between Ru and Os atoms with the C atoms of the pentamethylcyclopentadienyl (Cp*) ring ligands are basically similar and show properties very consistent with open shell interactions in the QTAIM classification.

Keywords: metal-metal and metal-ligand interactions, organometallic complexes, topological analysis, DFT and QTAIM analyses

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703 Estimation of Rock Strength from Diamond Drilling

Authors: Hing Hao Chan, Thomas Richard, Masood Mostofi

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The mining industry relies on an estimate of rock strength at several stages of a mine life cycle: mining (excavating, blasting, tunnelling) and processing (crushing and grinding), both very energy-intensive activities. An effective comminution design that can yield significant dividends often requires a reliable estimate of the material rock strength. Common laboratory tests such as rod, ball mill, and uniaxial compressive strength share common shortcomings such as time, sample preparation, bias in plug selection cost, repeatability, and sample amount to ensure reliable estimates. In this paper, the authors present a methodology to derive an estimate of the rock strength from drilling data recorded while coring with a diamond core head. The work presented in this paper builds on a phenomenological model of the bit-rock interface proposed by Franca et al. (2015) and is inspired by the now well-established use of the scratch test with PDC (Polycrystalline Diamond Compact) cutter to derive the rock uniaxial compressive strength. The first part of the paper introduces the phenomenological model of the bit-rock interface for a diamond core head that relates the forces acting on the drill bit (torque, axial thrust) to the bit kinematic variables (rate of penetration and angular velocity) and introduces the intrinsic specific energy or the energy required to drill a unit volume of rock for an ideally sharp drilling tool (meaning ideally sharp diamonds and no contact between the bit matrix and rock debris) that is found well correlated to the rock uniaxial compressive strength for PDC and roller cone bits. The second part describes the laboratory drill rig, the experimental procedure that is tailored to minimize the effect of diamond polishing over the duration of the experiments, and the step-by-step methodology to derive the intrinsic specific energy from the recorded data. The third section presents the results and shows that the intrinsic specific energy correlates well to the uniaxial compressive strength for the 11 tested rock materials (7 sedimentary and 4 igneous rocks). The last section discusses best drilling practices and a method to estimate the rock strength from field drilling data considering the compliance of the drill string and frictional losses along the borehole. The approach is illustrated with a case study from drilling data recorded while drilling an exploration well in Australia.

Keywords: bit-rock interaction, drilling experiment, impregnated diamond drilling, uniaxial compressive strength

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702 Synthesis Modified Electrodes with Au/Pt Nanoparticles and Two New Coordination Polymers of Ag(I) and Cu(II) Constructed by Pyrazine and 3-Nitrophthalic Acid as a Novel Electrochemical Sensing Platform

Authors: Zohreh Derikvand, Hadis Cheraghi, Azadeh Azadbakht, Vaclav Eigner, Michal Dusek

Abstract:

Two new one and two dimensional metal organic coordination polymers of Cu(II), [Cu(3-nph)2(H2O)2pz]n (1) and Ag(I), {[Ag(3-nph)pz].H2O}n (2) with pyrazine (pz) and 3- nitrophthalic acid (3-nph) have been synthesized and characterized by elemental analysis, spectral (IR, UV-Vis), thermal (TG/DTG) analysis and single crystal X-ray diffraction. We used these compounds to preparation modified electrode with Au/Pt nanosparticles in order to investigation electrochemistry and electrocatalysis activities. The surface structure and composition of the sensor were characterized by scanning electron microscopy (SEM). The Ag(I) coordination polymer shows a 2D layer structure constructed from dinuclear silver (I) building blocks in which two crystallographically Ag+ ions are connected to each other by a covalent bond. The pyrazine ligands adopt μ2 bridging modes, linking the metal centers into a one and two -dimensional coordination framework in 1 and 2. The two AgI cations are surrounded by pyrazine and 3-nitrophthalate mono anions and indicate distorted tetrahedral geometry. In the crystal structures of Ag(I) complex there are non-classical hydrogen bonding arrangements, C–O•••π and π–π stacking interactions. In Cu(II) coordination polymer, the coordination geometry around Cu(II) atom is a distorted octahedron. Interestingly, the structural analysis illustrates that the strong and weak hydrogen bond accompanied with C–H•••π and C–O•••π stacking interactions assemble the crystal structure of 1 and 2 into fascinating 3D supramolecular architecture.

Keywords: 3-nithrophethalic acid, crystal structure, coordination polymer, electrocatalysis

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701 A Review of Blog Assisted Language Learning Research: Based on Bibliometric Analysis

Authors: Bo Ning Lyu

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Blog assisted language learning (BALL) has been trialed by educators in language teaching with the development of Web 2.0 technology. Understanding the development trend of related research helps grasp the whole picture of the use of blog in language education. This paper reviews current research related to blogs enhanced language learning based on bibliometric analysis, aiming at (1) identifying the most frequently used keywords and their co-occurrence, (2) clustering research topics based on co-citation analysis, (3) finding the most frequently cited studies and authors and (4) constructing the co-authorship network. 330 articles were searched out in Web of Science, 225 peer-viewed journal papers were finally collected according to selection criteria. Bibexcel and VOSviewer were used to visualize the results. Studies reviewed were published between 2005 to 2016, most in the year of 2014 and 2015 (35 papers respectively). The top 10 most frequently appeared keywords are learning, language, blog, teaching, writing, social, web 2.0, technology, English, communication. 8 research themes could be clustered by co-citation analysis: blogging for collaborative learning, blogging for writing skills, blogging in higher education, feedback via blogs, blogging for self-regulated learning, implementation of using blogs in classroom, comparative studies and audio/video blogs. Early studies focused on the introduction of the classroom implementation while recent studies moved to the audio/video blogs from their traditional usage. By reviewing the research related to BALL quantitatively and objectively, this paper reveals the evolution and development trends as well as identifies influential research, helping researchers and educators quickly grasp this field overall and conducting further studies.

Keywords: blog, bibliometric analysis, language learning, literature review

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700 Obligation, the Shifting Nature of Physician-Patient Relationship, and the Basic Healthcare Reform in Mainland China

Authors: Jia Liu

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This article explores the shifting nature of physician-patient relationship in mainland China. Specifically, it takes the physician-patient relationship during the barefoot doctor program in 1968-1978, the marketization of healthcare services in 1978-2002, and the healthcare reform in 2003-2020 as three typical historical periods, illustrating how the nature of the physician-patient relationship has changed over time in mainland China. Drawing on recent jurisprudential literature that emphasizes the roles and functions done by and through obligation rather than right, it explores how the obligations of physicians and patients along with the implementation of informed consent, marketization of the healthcare system, and the basic healthcare reform have affected their relationship. One key feature of this article is that it analyzes the ways in which commodification and decommodification of healthcare have defined and in many different ways have determined the expectations and practices of physicians and patients, which illustrates how the trust between physicians and patients threatens to collapse and the bond between the citizen and the state fails to be firmly established in the mainland Chinese healthcare context. It also pays special attention to the role played by law and legal institutions—for instance, the implementation of informed consent and the liability law—in being complicit in facilitating the decoupling of the practices of physicians and patients from their ethical senses of obligation and undermining the bond (the trust relationship) between them.

Keywords: healthcare, marketization, physician-patient relationship, sense of obligation

Procedia PDF Downloads 122
699 The Effect of Adhesion on the Frictional Hysteresis Loops at a Rough Interface

Authors: M. Bazrafshan, M. B. de Rooij, D. J. Schipper

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Frictional hysteresis is the phenomenon in which mechanical contacts are subject to small (compared to contact area) oscillating tangential displacements. In the presence of adhesion at the interface, the contact repulsive force increases leading to a higher static friction force and pre-sliding displacement. This paper proposes a boundary element model (BEM) for the adhesive frictional hysteresis contact at the interface of two contacting bodies of arbitrary geometries. In this model, adhesion is represented by means of a Dugdale approximation of the total work of adhesion at local areas with a very small gap between the two bodies. The frictional contact is divided into sticking and slipping regions in order to take into account the transition from stick to slip (pre-sliding regime). In the pre-sliding regime, the stick and slip regions are defined based on the local values of shear stress and normal pressure. In the studied cases, a fixed normal force is applied to the interface and the friction force varies in such a way to start gross sliding in one direction reciprocally. For the first case, the problem is solved at the smooth interface between a ball and a flat for different values of work of adhesion. It is shown that as the work of adhesion increases, both static friction and pre-sliding distance increase due to the increase in the contact repulsive force. For the second case, the rough interface between a glass ball against a silicon wafer and a DLC (Diamond-Like Carbon) coating is considered. The work of adhesion is assumed to be identical for both interfaces. As adhesion depends on the interface roughness, the corresponding contact repulsive force is different for these interfaces. For the smoother interface, a larger contact repulsive force and consequently, a larger static friction force and pre-sliding distance are observed.

Keywords: boundary element model, frictional hysteresis, adhesion, roughness, pre-sliding

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698 Antifeedant Activity of Methanol and Hexane Extracts of Datura Innoxia (Mill.) (Solanaceae) in the Management of Spodoptera Litura (F.) (Lepidoptera: Noctuidae) Larvae

Authors: Vagisha Rawal, Anupam V. Sharma, Tarun Kumar Vats, Ashok Kumar Singh

Abstract:

The antifeedant activity of methanol and hexane extract of leaves and seeds of Datura innoxia (Mill.) (Solanaceae) was evaluated against the 5th instar Spodoptera litura (F.) (Lepidoptera: Noctuidae) larvae in choice and no-choice leaf disc bioassays under laboratory conditions. These larvae when given a choice between the ‘control’ and ‘treated’ leaf discs in choice bioassays, consumed significantly (p ˂ 0.05) greater area of the ‘control’ leaf discs compared to those treated with the crude extracts of leaves and seeds of D. innoxia. The Antifeedant Index (AFI) for 5% concentration of the hexane extract of Datura seeds (DSHE) was 43.3% and 38.5% for methanol extract of Datura seeds (DSME). On the other hand, these values were 34.1% for the hexane extract of Datura leaves (DLHE), and 31.0% for the methanol extract of Datura leaves (DLME), respectively. In no-choice bioassays also, there was a significant (p˂0.05) reduction in the larval consumption of ‘treated’ leaf discs compared to the ‘control’ leaf discs. Maximum AFI was recorded at 5% concentration of the extracts of both the leaves and seeds with 47.7% for DSHE against 40.0% (DSME) and 39.4% for DLHE compared with 38.4% (DLME). Moreover, DSHE was found to have the maximum antifeedant effect irrespective of its concentration in comparison to the other crude extracts of leaves or seeds of D. innoxia. It is evident from these results that the crude methanol and hexane extracts of leaves and seeds of D. innoxia exhibited potent antifeedant activity against the 5th instar S. litura larvae. Also, the use of the bioactive compound(s) present in these extracts can prove to be an effective, eco-friendly, viable and sustainable component that can be integrated in IPM programs for the management of this economically important polyphagous insect pest in the Indian subcontinent.

Keywords: antifeedant activity, antifeedant index, datura innoxia, spodoptera litura

Procedia PDF Downloads 495
697 A Density Function Theory Based Comparative Study of Trans and Cis - Resveratrol

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

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

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

Procedia PDF Downloads 174