Search results for: flip-chip bonding
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 419

Search results for: flip-chip bonding

179 Damage of Laminated Corrugated Sandwich Panels under Inclined Impact Loading

Authors: Muhammad Kamran, Xue Pu, Naveed Ahmed

Abstract:

Sandwich foam structures are efficient in impact energy absorption and making components lightweight; however their efficient use require a detailed understanding of its mechanical response. In this study, the foam core, laminated facings’ sandwich panel with internal triangular rib configuration is impacted by a spherical steel projectile at different angles using ABAQUS finite element package and damage mechanics is studied. Laminated ribs’ structure is sub-divided into three formations; all zeros, all 45 and optimized combination of zeros and 45 degrees. Impact velocity is varied from 250 m/s to 500 m/s with an increment of 50 m/s. The impact damage can significantly demolish the structural integrity and energy absorption due to fiber breakage, matrix cracking, and de-bonding. Macroscopic fracture study of the panel and core along with load-displacement responses and failure modes are the key parameters in the design of smart ballistic resistant structures. Ballistic impact characteristics of panels are studied on different speed, different inclination angles and its dependency on the base, and core materials, ribs formation, and cross-sectional spaces among them are determined. Impact momentum, penetration and kinetic energy absorption data and curves are compiled to predict the first and proximity impact in an effort to enhance the dynamic energy absorption.

Keywords: dynamic energy absorption, proximity impact, sandwich panels, impact momentum

Procedia PDF Downloads 361
178 Effects of Small Amount of Poly(D-Lactic Acid) on the Properties of Poly(L-Lactic Acid)/Microcrystalline Cellulose/Poly(D-Lactic Acid) Blends

Authors: Md. Hafezur Rahaman, Md. Sagor Hosen, Md. Abdul Gafur, Rasel Habib

Abstract:

This research is a systematic study of effects of poly(D-lactic acid) (PDLA) on the properties of poly(L-lactic acid)(PLLA)/microcrystalline cellulose (MCC)/PDLA blends by stereo complex crystallization. Blends were prepared with constant percentage of (3 percent) MCC and different percentage of PDLA by solution casting methods. These blends were characterized by Fourier Transform Infrared Spectroscopy (FTIR) for the confirmation of blends compatibility, Wide-Angle X-ray Scattering (WAXS) and scanning electron microscope (SEM) for the analysis of morphology, thermo-gravimetric analysis (TGA) and differential thermal analysis (DTA) for thermal properties measurement. FTIR Analysis results confirm no new characteristic absorption peaks appeared in the spectrum instead shifting of peaks due to hydrogen bonding help to have compatibility of blends component. Development of three new peaks from XRD analysis indicates strongly the formation of stereo complex crystallinity in the PLLA structure with the addition of PDLA. TGA and DTG results indicate that PDLA can improve the heat resistivity of the PLLA/MCC blends by increasing its degradation temperature. Comparison of DTA peaks also ensure developed thermal properties. Image of SEM shows the improvement of surface morphology.

Keywords: microcrystalline cellulose, poly(l-lactic acid), stereocomplex crystallization, thermal stability

Procedia PDF Downloads 112
177 Novel Pyrimidine Based Semicarbazones: Confirmation of Four Binding Site Pharmacophoric Model Hypothesis for Antiepileptic Activity

Authors: Harish Rajak, Swati Singh

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A series of novel pyrimidine based semicarbazone were designed and synthesized on the basis of semicarbazone based pharmacophoric model to satisfy the structural prerequisite crucial for antiepileptic activity. The semicarbazones based pharmacophoric model consists of following four essential binding sites: (i) An aryl hydrophobic binding site with halo substituent; (ii) A hydrogen bonding domain; (iii) An electron donor group and (iv) Another hydrophobic-hydrophilic site controlling the pharmacokinetic features of the anticonvulsant. The aryl semicarbazones has been recognized as a structurally novel class of compounds with remarkable anticonvulsant activity. In the present study, all the test semicarbazones were subjected to molecular docking using Glide v5.8. Some of the compounds were found to interact with ARG192, GLU270 and THR353 residues of 1OHV protein, present in GABA-AT receptor. The chemical structures of the synthesized molecules were characterized by elemental and spectral (IR, 1H NMR, 13C NMR and MS) analysis. The anticonvulsant activities of the compounds were investigated using maximal electroshock seizure (MES) and subcutaneous pentylenetrtrazole (scPTZ) models. The neurotoxicity was evaluated in mice by the rotorod test. The attempts were also made to establish structure-activity relationships among synthesized compounds. The results of the present study confirmed that the pharmacophore model with four binding sites is essential for antiepileptic activity.

Keywords: pyrimidine, semicarbazones, anticonvulsant activity, neurotoxicity

Procedia PDF Downloads 229
176 Utilization of Waste Glass Powder in Mortar

Authors: Suhaib Salahuddin Alzubair Suliman

Abstract:

This paper examines the mechanical strength of different binders including pure ordinary Portland cement (OPC) and others having OPC supplemented by two maximum sizes of waste glass powder (GP) of 75-μm and 150μm. Chemical analysis of the GPs using PCEDX test analysis has revealed it silica (SiO2 ) content % is 86.883 and Calcium oxide (CaO) is 12.203%while there are traces of other impurities . Furthermore, the specific gravity of GP was measured. The experiments have been conducted on 63 specimens mortar made with standard sand with 20%,25%, and 30% of GP levels of substituting OPC. The specimens are tested at 3, 7 and 28 days for compressive strength and flexural strength. The specimens made with maximum GP size of 75-μm have outperformed the control OPC mortar at 28 days test age than size 150-μm at various replacement levels. In addition to that, the mechanical strengths were evaluated compressive strength and flexural strength tests were conducted for GPs. The findings from this study indicated that the mortars modified with GP 75μm and replacement ratio of 20% showed an improvement in compressive strength and flexural strength compared to the control mortar at the 28 days of curing with significant development between 7 and 28 days. Mortar with GP size 75-μm containing 30% & 20% replacement of cement have exhibited the highest flexural strength among all mortar mixtures. The improvement in the mechanical strength of the mortars modified with GP can be attributed to the pozzolanic property of GPs, which leads to a more densified microstructure and improved interfacial bonding between sand and cement paste matrix in mortars.

Keywords: glass powder, pozzolana, compressive strength, flexural strength, mortar

Procedia PDF Downloads 36
175 Investigation of Delamination Process in Adhesively Bonded Hardwood Elements under Changing Environmental Conditions

Authors: M. M. Hassani, S. Ammann, F. K. Wittel, P. Niemz, H. J. Herrmann

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Application of engineered wood, especially in the form of glued-laminated timbers has increased significantly. Recent progress in plywood made of high strength and high stiffness hardwoods, like European beech, gives designers in general more freedom by increased dimensional stability and load-bearing capacity. However, the strong hygric dependence of basically all mechanical properties renders many innovative ideas futile. The tendency of hardwood for higher moisture sorption and swelling coefficients lead to significant residual stresses in glued-laminated configurations, cross-laminated patterns in particular. These stress fields cause initiation and evolution of cracks in the bond-lines resulting in: interfacial de-bonding, loss of structural integrity, and reduction of load-carrying capacity. Subsequently, delamination of glued-laminated timbers made of hardwood elements can be considered as the dominant failure mechanism in such composite elements. In addition, long-term creep and mechano-sorption under changing environmental conditions lead to loss of stiffness and can amplify delamination growth over the lifetime of a structure even after decades. In this study we investigate the delamination process of adhesively bonded hardwood (European beech) elements subjected to changing climatic conditions. To gain further insight into the long-term performance of adhesively bonded elements during the design phase of new products, the development and verification of an authentic moisture-dependent constitutive model for various species is of great significance. Since up to now, a comprehensive moisture-dependent rheological model comprising all possibly emerging deformation mechanisms was missing, a 3D orthotropic elasto-plastic, visco-elastic, mechano-sorptive material model for wood, with all material constants being defined as a function of moisture content, was developed. Apart from the solid wood adherends, adhesive layer also plays a crucial role in the generation and distribution of the interfacial stresses. Adhesive substance can be treated as a continuum layer constructed from finite elements, represented as a homogeneous and isotropic material. To obtain a realistic assessment on the mechanical performance of the adhesive layer and a detailed look at the interfacial stress distributions, a generic constitutive model including all potentially activated deformation modes, namely elastic, plastic, and visco-elastic creep was developed. We focused our studies on the three most common adhesive systems for structural timber engineering: one-component polyurethane adhesive (PUR), melamine-urea-formaldehyde (MUF), and phenol-resorcinol-formaldehyde (PRF). The corresponding numerical integration approaches, with additive decomposition of the total strain are implemented within the ABAQUS FEM environment by means of user subroutine UMAT. To predict the true stress state, we perform a history dependent sequential moisture-stress analysis using the developed material models for both wood substrate and adhesive layer. Prediction of the delamination process is founded on the fracture mechanical properties of the adhesive bond-line, measured under different levels of moisture content and application of the cohesive interface elements. Finally, we compare the numerical predictions with the experimental observations of de-bonding in glued-laminated samples under changing environmental conditions.

Keywords: engineered wood, adhesive, material model, FEM analysis, fracture mechanics, delamination

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174 A Fundamental Study on the Anchor Performance of Non-Surface Treated Multi CFRP Tendons

Authors: Woo-tai Jung, Jong-sup Park, Jae-yoon Kang, Moon-seoung Keum

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CFRP (Carbon Fiber Reinforced Polymer) is mainly used as reinforcing material for degraded structures owing to its advantages including its non-corrodibility, high strength, and lightweight properties. Recently, dedicated studies focused not only on its simple bonding but also on its tensioning. The tension necessary for prestressing requires the anchoring of multi-CFRP tendons with high capacity and the surface treatment of the CFRP tendons may also constitute an important issue according to the type of anchor. The wedge type, swage type or bonded type anchor can be used to anchor the CFRP tendon. The bonded type anchor presents the disadvantage to lengthen the length of the anchor due to the low bond strength of the CFRP tendon without surface treatment. This study intends to overcome this drawback through the application of a method enlarging the bond area at the end of the CFRP tendon. This method enlarges the bond area by splitting the end of the CFRP tendon along its length and can be applied when CFRP is produced by pultrusion. The application of this method shows that the mono-CFRP tendon and 3-multi CFRP tendon secured the anchor performance corresponding to the tensile performance of the CFRP tendon and that the 7-multi tendon secured anchor performance corresponding to 90% of the tensile strength due to the occurrence of buckling in the steel tube anchorage.

Keywords: carbon fiber reinforced polymer (CFRP), tendon, anchor, tensile property, bond strength

Procedia PDF Downloads 217
173 A Low-Cost Disposable PDMS Microfluidic Cartridge with Reagent Storage Silicone Blisters for Isothermal DNA Amplification

Authors: L. Ereku, R. E. Mackay, A. Naveenathayalan, K. Ajayi, W. Balachandran

Abstract:

Over the past decade the increase of sexually transmitted infections (STIs) especially in the developing world due to high cost and lack of sufficient medical testing have given rise to the need for a rapid, low cost point of care medical diagnostic that is disposable and most significantly reproduces equivocal results achieved within centralised laboratories. This paper present the development of a disposable PDMS microfluidic cartridge incorporating blisters filled with reagents required for isothermal DNA amplification in clinical diagnostics and point-of-care testing. In view of circumventing the necessity for external complex microfluidic pumps, designing on-chip pressurised fluid reservoirs is embraced using finger actuation and blister storage. The fabrication of the blisters takes into consideration three proponents that include: material characteristics, fluid volume and structural design. Silicone rubber is the chosen material due to its good chemical stability, considerable tear resistance and moderate tension/compression strength. The case of fluid capacity and structural form go hand in hand as the reagent need for the experimental analysis determines the volume size of the blisters, whereas the structural form has to be designed to provide low compression stress when deformed for fluid expulsion. Furthermore, the top and bottom section of the blisters are embedded with miniature polar opposite magnets at a defined parallel distance. These magnets are needed to lock or restrain the blisters when fully compressed so as to prevent unneeded backflow as a result of elasticity. The integrated chip is bonded onto a large microscope glass slide (50mm x 75mm). Each part is manufactured using a 3D printed mould designed using Solidworks software. Die-casting is employed, using 3D printed moulds, to form the deformable blisters by forcing a proprietary liquid silicone rubber through the positive mould cavity. The set silicone rubber is removed from the cast and prefilled with liquid reagent and then sealed with a thin (0.3mm) burstable layer of recast silicone rubber. The main microfluidic cartridge is fabricated using classical soft lithographic techniques. The cartridge incorporates microchannel circuitry, mixing chamber, inlet port, outlet port, reaction chamber and waste chamber. Polydimethylsiloxane (PDMS, QSil 216) is mixed and degassed using a centrifuge (ratio 10:1) is then poured after the prefilled blisters are correctly positioned on the negative mould. Heat treatment of about 50C to 60C in the oven for about 3hours is needed to achieve curing. The latter chip production stage involves bonding the cured PDMS to the glass slide. A plasma coroner treater device BD20-AC (Electro-Technic Products Inc., US) is used to activate the PDMS and glass slide before they are both joined and adequately compressed together, then left in the oven over the night to ensure bonding. There are two blisters in total needed for experimentation; the first will be used as a wash buffer to remove any remaining cell debris and unbound DNA while the second will contain 100uL amplification reagents. This paper will present results of chemical cell lysis, extraction using a biopolymer paper membrane and isothermal amplification on a low-cost platform using the finger actuated blisters for reagent storage. The platform has been shown to detect 1x105 copies of Chlamydia trachomatis using Recombinase Polymerase Amplification (RPA).

Keywords: finger actuation, point of care, reagent storage, silicone blisters

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172 MXene Quantum Dots Decorated Double-Shelled Ceo₂ Hollow Spheres for Efficient Electrocatalytic Nitrogen Oxidation

Authors: Quan Li, Dongcai Shen, Zhengting Xiao, Xin Liu Mingrui Wu, Licheng Liu, Qin Li, Xianguo Li, Wentai Wang

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Direct electrocatalytic nitrogen oxidation (NOR) provides a promising alternative strategy for synthesizing high-value-added nitric acid from widespread N₂, which overcomes the disadvantages of the Haber-Bosch-Ostwald process. However, the NOR process suffers from the limitation of high N≡N bonding energy (941 kJ mol− ¹), sluggish kinetics, low efficiency and yield. It is a prerequisite to develop more efficient electrocatalysts for NOR. Herein, we synthesized double-shelled CeO₂ hollow spheres (D-CeO₂) and further modified with Ti₃C₂ MXene quantum dots (MQDs) for electrocatalytic N₂ oxidation, which exhibited a NO₃− yield of 71.25 μg h− ¹ mgcat− ¹ and FE of 31.80% at 1.7 V. The unique quantum size effect and abundant edge active sites lead to a more effective capture of nitrogen. Moreover, the double-shelled hollow structure is favorable for N₂ fixation and gathers intermediate products in the interlayer of the core-shell. The in-situ infrared Fourier transform spectroscopy confirmed the formation of *NO and NO₃− species during the NOR reaction, and the kinetics and possible pathways of NOR were calculated by density functional theory (DFT). In addition, a Zn-N₂ reaction device was assembled with D-CeO₂/MQDs as anode and Zn plate as cathode, obtaining an extremely high NO₃− yield of 104.57 μg h− ¹ mgcat− ¹ at 1 mA cm− ².

Keywords: electrocatalytic N₂ oxidation, nitrate production, CeO₂, MXene quantum dots, double-shelled hollow spheres

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171 Development and Characterization of a Composite Material for Ceiling Board Construction Applications in Ethiopia

Authors: Minase Yitbarek Mengistu, Abrham Melkamu, Dawit Yisfaw, Bisrat Belihu, Abdulhakim Lalega

Abstract:

This research was aimed at reducing and recycling waste paper and sawdust from our environment, thereby reducing environmental pollution resulting from the management/disposal of these waste materials. In this research, some mechanical properties of composite ceiling board materials made from waste paper, sawdust, and pineapple leaf fibers were investigated to determine their suitability for use in low-cost construction work. The ceiling board was obtained from the waste of paper, sawdust chips, and pineapple leaf fibers by manual mechanical bonding techniques using dissolved polystyrene films as a binding agent. The results obtained showed that the water absorption values of between 6 % and 8.1 %; as well as density values of 500 kg/mm3 and 611.1 kg/mm3.From our result, the better one is a ratio of pineapple leaf fiber 25%, sawdust 40%, binder 25%, and waste paper 10%. The composite ceiling boards were successfully nailed with firm grips. These values obtained were compared with those of the conventional ceiling boards and it was observed that these composite materials can be used for internal low-cost construction work and Insulation (acoustic and thermal) performance. It is highly recommended that small and medium enterprises be encouraged to venture into waste recycling and the production of these composite ceiling materials to create jobs for skilled and unskilled labor that are locally available.

Keywords: composite material, environment, textile, ceiling board

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170 Torsional Behavior of Reinforced Concrete (RC) Beams Strengthened by Fiber Reinforced Cementitious Materials– a Review

Authors: Sifatullah Bahij, Safiullah Omary, Francoise Feugeas, Amanullah Faqiri

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Reinforced concrete (RC) is commonly used material in the construction sector, due to its low-cost and durability, and allowed the architectures and designers to construct structural members with different shapes and finishing. Usually, RC members are designed to sustain service loads efficiently without any destruction. However, because of the faults in the design phase, overloading, materials deficiencies, and environmental effects, most of the structural elements will require maintenance and repairing over their lifetime. Therefore, strengthening and repair of the deteriorated and/or existing RC structures are much important to extend their life cycle. Various techniques are existing to retrofit and strengthen RC structural elements such as steel plate bonding, external pre-stressing, section enlargement, fiber reinforced polymer (FRP) wrapping, etc. Although these configurations can successfully improve the load bearing capacity of the beams, they are still prone to corrosion damage which results in failure of the strengthened elements. Therefore, many researchers used fiber reinforced cementitious materials due to its low-cost, corrosion resistance, and result in improvement of the tensile and fatigue behaviors. Various types of cementitious materials have been used to strengthen or repair structural elements. This paper has summarized to accumulate data regarding on previously published research papers concerning the torsional behaviors of RC beams strengthened by various types of cementitious materials.

Keywords: reinforced concrete beams, strengthening techniques, cementitious materials, torsional strength, twisting angle

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169 Phosphate Capture from Sewage by Hafnium-Modified Fe₃O₄@SiO₂ Superparamagnetic Nanoparticles: Adsorption Capacity, Selectivity, Reusability Analysis and Mechanistic Insights

Authors: Qian Zhao

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With global increasing demand for phosphorus and intensively depleting reserves, it is urgent need to explore innovative approaches towards capturing phosphate from sewage, which is also an effective way to reduce phosphate contamination and avoid eutrophication of water bodies. In the present article, the superparamagnetic nano-sorbents containing Fe₃O₄ core and hafnium-modified MgAl/MgFe layered double hydroxides shell (abbreviated as MgAlHf-NP and MgFeHf-NP) was developed using a simple and low-cost synthesis protocol. The obtained Hf-coated nano-materials showed well-defined crystal structure and sufficient saturation magnetization and exhibited higher adsorption capacity for phosphate. Meanwhile, high selectivity was also confirmed since coexisting foreign anions and biomacromolecules showed little competitive effect on phosphate adsorption. The enhancement via doping with Hf should be explained by the stronger ligand complexation built by the pair of hard acid Hf ion and hard base phosphate that matched up the bonding preferences. Sufficient OH⁻ concentration and clear pH shift during the desorption/regeneration allowed for regeneration rate of higher than 90% after 5 cycles of adsorption desorption. This article attempts to provide a competitive candidate for phosphate-capture, which is highly effective, easily separable and repeatedly usable.

Keywords: phosphate recovery, nanoparticles, superparamagnetic, adsorption, reusability

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168 Fathers' Knowledge and Attitude towards Breastfeeding: A Cross Sectional Study

Authors: Jacqueline R. Llamas, Agnes Regal

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Objective: To determine the breastfeeding knowledge and attitudes of fathers seen at the University of Santo Tomas Hospital. Design: Cross-sectional design. Setting: University of Santo Tomas Hospital (USTH). Participants: 156 fathers who were accompanying their wives/children at the USTH. Findings: Outcome of the Iowa Infant Feeding Attitude Scale showed fathers to be generally unbiased whether their child be fed breast milk or milk formula. About 85% agreed that breast milk is the ideal food for babies, 79% believed that breastfed babies are healthier than formula fed and 55% of them do not believe that breast milk lacks iron. About 80% agreed that it is easily digested, 87% are aware of the economical value and 57% agreed of its convenience. Breastfeeding support was noted when 55% of the fathers would encourage mothers to breastfeed so as not to miss the joys of motherhood, 91% believed that breastfeeding increased mother-infant bonding. About 57% do not feel left out whenever the mothers breastfeed. However, 46.6% support the decision of their wives to switch to formula feeding once they go back to work, 42% only find breastfeeding in public to be acceptable and 57% will not allow breast feeding to mothers who drink alcohol. Conclusion: In the study, although fathers’ attitude toward breastfeeding is unbiased towards breastfeeding or formula feeding, the majority of the fathers appreciate breastfeeding and its benefits. Also, how the father’s level of education, age, profession, household income and number of children had an effect on their attitude towards breastfeeding.

Keywords: father, breastfeeding, breast milk, knowledge

Procedia PDF Downloads 391
167 Structural, Electrochemical and Electrocatalysis Studies of a New 2D Metal-Organic Coordination Polymer of Ni (II) Constructed by Naphthalene-1,4-Dicarboxylic Acid; Oxidation and Determination of Fructose

Authors: Zohreh Derikvand

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One new 2D metal-organic coordination polymer of Ni(II) namely [Ni2(ndc)2(DMSO)4(H2O)]n, where ndc = naphthalene-1,4-dicarboxylic acid and DMSO= dimethyl sulfoxide has been synthesized and characterized by elemental analysis, spectral (IR, UV-Vis), thermal (TG/DTG) analysis and single crystal X-ray diffraction. Compound 1 possesses a 2D layer structure constructed from dinuclear nickel(II) building blocks in which two crystallographically independent Ni2+ ions are bridged by ndc2– ligands and water molecule. The ndc2– ligands adopt μ3 bridging modes, linking the metal centers into a two-dimensional coordination framework. The two independent NiII cations are surrounded by dimethyl sulfoxide and naphthalene-1,4-dicarboxylate molecules in distorted octahedron geometry. In the crystal structures of 1 there are non-classical hydrogen bonding arrangements and C-H–π stacking interactions. Electrochemical behavior of [Ni2(ndc)2(DMSO)4(H2O)]n, (Ni-NDA) on the surface of carbon nanotube (CNTs) glassy carbon electrode (GCE) was described. The surface structure and composition of the sensor were characterized by scanning electron microscopy (SEM). Oxidation of fructose on the surface of modified electrode was investigated with cyclic voltammetry and electrochemical impedance spectroscopy (EIS) and the results showed that the Ni-NDA/CNTs film displays excellent electrochemical catalytic activities towards fructose oxidation.

Keywords: naphthalene-1, 4-dicarboxylic acid, crystal structure, coordination polymer, electrocatalysis, impedance spectroscopy

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166 Analysis of the Presence of Alkylglycerols by Gas Chromatography in Ostrich Oil

Authors: Luana N. Cardozo, Debora A. S. Coutinho, Fabiola Lagher, Bruno J. G. Silva, Ivonilce Venture, Mainara Tesser, Graciela Venera

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Ostrich oil is used as food in Brazil, and it has been the subject of scientific research because it contains essential fatty acids (Omega 3, 6, 7, and 9), which provide benefits to human health. Alkylglycerols are lipid ethers consisted of a saturated or unsaturated hydrocarbon chain joined by ether-type bonding to one of the glycerol hydroxyls. It is known that supplementation with alkylglycerols can act significantly on the functioning of immune system cells, both in pathological situations and in homeostasis. Objective: Analyze the presence of alkylglycerols in ostrich oil. Methods: The ostrich oil was bought from an industry that manufactures the product for sale as food, located in Mirante da Serra, northern Brazil. The samples were sent for analysis to the chemistry department of the Federal University of Paraná, where they were analyzed by the gas chromatography method. Results: The analysis of the ostrich oil presented alkylglycerols in area 514505154. Comparison, it is possible to observe that shark liver oil contains the area 26190196, and the difference between both is highly significant. Conclusion: The importance of alkylglycerol supplementation for the immune system is known. The analysis of the results made it possible to verify the presence of alkylglycerols in the ostrich oil, which is five times higher than in the shark liver oil, that would be the largest source food, but was surpassed by the ostrich oil until the present time. The present study emphasizes that ostrich oil can be considered a food source of alkylglycerols and may play a promising role in the immune system because it contains such substance, but further studies are needed to prove its performance in the body.

Keywords: ostrich oil, nutritional composition, alkylglycerols, food

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165 Activity Anti-Motility Exstract Kedondong Leaf in Balb/C Strain Male Mice Invivo

Authors: Muhammad Abdul Latif, Edijanti Goenarwo , Intan Rahmania Eka

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Diarrhea is one of the leading causes of morbidity and mortality in many countries, as well as responsible for the deaths of millions of people each year. Previous research showed that the leaves, bark, and root bark of kedondong contains saponins, tannins, and flavonoids. Tannins have anti-diarrheal effects that work as the freeze of protein / astrigen, and may inhibit the secretion of chloride over the tannate bonding between protein in the intestines. Chemical compounds of flavonoids also have an effect as anti-diarrheal block receptors Cl ˉ in intestinal thus reducing the secretion of Cl ˉ to the intestinal lume. This research aims to know the anti-diarrheal activity of extracts kedondong leaf in mice Balb/C strain males in vivo. This research also proves kedondong leaves as an anti-diarrhea through trial efficacy of kedondong leaves as antisekretori and antimotilitas. This research using post-test only controlled group design. Analysis of statistical data normality and homogenity were tested by Kolmogorov Smirnov. If the data obtained homogenous then using ANOVA test. This research using ethanolic extracts kedondong leaf 200, 400 and 800 mg/kg BW to prove there is anti-motility became five treatment groups. The result showed dose of ethanolic extracts kedondong leaf 800 mg/kg BW have significant value (p < 0.005). The conclusion from this extracts kedondong leaf research 800 mg/kg BW have pharmacological effects as antimotility on Balb/C strain male mice.

Keywords: anti-diarrhea, anti-motility, castrol oil, kedondong leaf

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164 An Experimental Investigation on Banana and Pineapple Natural Fibers Reinforced with Polypropylene Composite by Impact Test and SEM Analysis

Authors: D. Karibasavaraja, Ramesh M.R., Sufiyan Ahmed, Noyonika M.R., Sameeksha A. V., Mamatha J., Samiksha S. Urs

Abstract:

This research paper gives an overview of the experimental analysis of natural fibers with polymer composite. The whole world is concerned about conserving the environment. Henceforth, the demand for natural and decomposable materials is increasing. The application of natural fibers is widely used in aerospace for manufacturing aircraft bodies, and ship construction in navy fields. Based on the literature review, researchers and scientists are replacing synthetic fibers with natural fibers. The selection of these fibers mainly depends on lightweight, easily available, and economical and has its own physical and chemical properties and many other properties that make them a fine quality fiber. The pineapple fiber has desirable properties of good mechanical strength, high cellulose content, and fiber length. Hybrid composite was prepared using different proportions of pineapple fiber and banana fiber, and their ratios were varied in 90% polypropylene mixed with 5% banana fiber and 5% pineapple fiber, 85% polypropylene mixed with 7.5% banana fiber and 7.5% pineapple fiber and 80% polypropylene mixed with 10% banana fiber and 10% pineapple fiber. By impact experimental analysis, we concluded that the combination of 90% polypropylene and 5% banana fiber and 5% pineapple fiber exhibits a higher toughness value with mechanical strength. We also conducted scanning electron microscopy (SEM) analysis which showed better fiber orientation bonding between the banana and pineapple fibers with polypropylene composites. The main aim of the present research is to evaluate the properties of pineapple fiber and banana fiber reinforced with hybrid polypropylene composites.

Keywords: toughness, fracture, impact strength, banana fibers, pineapple fibers, tensile strength, SEM analysis

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163 Vertically Coupled III-V/Silicon Single Mode Laser with a Hybrid Grating Structure

Authors: Zekun Lin, Xun Li

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Silicon photonics has gained much interest and extensive research for a promising aspect for fabricating compact, high-speed and low-cost photonic devices compatible with complementary metal-oxide-semiconductor (CMOS) process. Despite the remarkable progress made on the development of silicon photonics, high-performance, cost-effective, and reliable silicon laser sources are still missing. In this work, we present a 1550 nm III-V/silicon laser design with stable single-mode lasing property and robust and high-efficiency vertical coupling. The InP cavity consists of two uniform Bragg grating sections at sides for mode selection and feedback, as well as a central second-order grating for surface emission. A grating coupler is etched on the SOI waveguide by which the light coupling between the parallel III-V and SOI is reached vertically rather than by evanescent wave coupling. Laser characteristic is simulated and optimized by the traveling-wave model (TWM) and a Green’s function analysis as well as a 2D finite difference time domain (FDTD) method for the coupling process. The simulation results show that single-mode lasing with SMSR better than 48dB is achievable, and the threshold current is less than 15mA with a slope efficiency of around 0.13W/A. The coupling efficiency is larger than 42% and possesses a high tolerance with less than 10% reduction for 10 um horizontal or 15 um vertical dislocation. The design can be realized by standard flip-chip bonding techniques without co-fabrication of III-V and silicon or precise alignment.

Keywords: III-V/silicon integration, silicon photonics, single mode laser, vertical coupling

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162 Effect of Nanoparticle Addition in the Urea-Formaldehyde Resin on the Formaldehyde Emission from MDF

Authors: Sezen Gurdag, Ayse Ebru Akin

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There is a growing concern all over the world on the health effect of the formaldehyde emission coming from the adhesive used in the MDF production. In this research, we investigated the effect of nanoparticle addition such as nanoclay and halloysite into urea-formadehyde resin on the total emitted formaldehyde from MDF plates produced using the resin modified as such. First, the curing behavior of the resin was studied by monitoring the pH, curing time, solid content, density and viscosity of the modified resin in comparison to the reference resin with no added nanoparticle. The dosing of the nanoparticle in the dry resin was kept at 1wt%, 3wt% or 5wt%. Consecutively, the resin was used in the production of 50X50 cm MDF samples using laboratory scale press line with full automation system. Modulus of elasticity, bending strength, internal bonding strength, water absorption were also measured in addition to the main interested parameter formaldehyde emission levels which is determined via spectrometric technique following an extraction procedure. Threshold values for nanoparticle dosing levels were determined to be 5wt% for both nanoparticles. However, the reinforcing behavior was observed to be occurring at different levels in comparison to the reference plates with each nanoparticle such that the level of reinforcement with nanoclay was shown to be more favorable than the addition of halloysite due to higher surface area available with the former. In relation, formaldehyde emission levels were observed to be following a similar trend where addition of 5wt% nanoclay into the urea-formaldehyde adhesive helped decrease the formaldehyde emission up to 40% whereas addition of halloysite at its threshold level demonstrated as the same level, i.e., 5wt%, produced an improvement of 18% only.

Keywords: halloysite, nanoclay, fiberboard, urea-formaldehyde adhesive

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161 Development of a Biomaterial from Naturally Occurring Chloroapatite Mineral for Biomedical Applications

Authors: H. K. G. K. D. K. Hapuhinna, R. D. Gunaratne, H. M. J. C. Pitawala

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Hydroxyapatite is a bioceramic which can be used for applications in orthopedics and dentistry due to its structural similarity with the mineral phase of mammalian bones and teeth. In this study, it was synthesized, chemically changing natural Eppawala chloroapatite mineral as a value-added product. Sol-gel approach and solid state sintering were used to synthesize products using diluted nitric acid, ethanol and calcium hydroxide under different conditions. Synthesized Eppawala hydroxyapatite powder was characterized using X-ray Fluorescence (XRF), X-ray Powder Diffraction (XRD), Fourier-transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM), Thermogravimetric Analysis (TGA) and Differential Scanning Calorimetry (DSC) in order to find out its composition, crystallinity, presence of functional groups, bonding type, surface morphology, microstructural features, and thermal dependence and stability, respectively. The XRD results reflected the formation of a hexagonal crystal structure of hydroxyapatite. Elementary composition and microstructural features of products were discussed based on the XRF and SEM results of the synthesized hydroxyapatite powder. TGA and DSC results of synthesized products showed high thermal stability and good material stability in nature. Also, FTIR spectroscopy results confirmed the formation of hydroxyapatite from apatite via the presence of hydroxyl groups. Those results coincided with the FTIR results of mammalian bones including human bones. The study concludes that there is a possibility of producing hydroxyapatite using commercially available Eppawala chloroapatite in Sri Lanka.

Keywords: dentistry, Eppawala chlorapatite, hydroxyapatite, orthopedics

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160 Analytical and Numerical Results for Free Vibration of Laminated Composites Plates

Authors: Mohamed Amine Ben Henni, Taher Hassaine Daouadji, Boussad Abbes, Yu Ming Li, Fazilay Abbes

Abstract:

The reinforcement and repair of concrete structures by bonding composite materials have become relatively common operations. Different types of composite materials can be used: carbon fiber reinforced polymer (CFRP), glass fiber reinforced polymer (GFRP) as well as functionally graded material (FGM). The development of analytical and numerical models describing the mechanical behavior of structures in civil engineering reinforced by composite materials is necessary. These models will enable engineers to select, design, and size adequate reinforcements for the various types of damaged structures. This study focuses on the free vibration behavior of orthotropic laminated composite plates using a refined shear deformation theory. In these models, the distribution of transverse shear stresses is considered as parabolic satisfying the zero-shear stress condition on the top and bottom surfaces of the plates without using shear correction factors. In this analysis, the equation of motion for simply supported thick laminated rectangular plates is obtained by using the Hamilton’s principle. The accuracy of the developed model is demonstrated by comparing our results with solutions derived from other higher order models and with data found in the literature. Besides, a finite-element analysis is used to calculate the natural frequencies of laminated composite plates and is compared with those obtained by the analytical approach.

Keywords: composites materials, laminated composite plate, finite-element analysis, free vibration

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159 Considerations upon Structural Health Monitoring of Small to Medium Wind Turbines

Authors: Nicolae Constantin, Ştefan Sorohan

Abstract:

The small and medium wind turbines are running in quite different conditions as compared to the big ones. Consequently, they need also a different approach concerning the structural health monitoring (SHM) issues. There are four main differences between the above mentioned categories: (i) significantly smaller dimensions, (ii) considerably higher rotation speed, (iii) generally small distance between the turbine and the energy consumer and (iv) monitoring assumed in many situations by the owner. In such conditions, nondestructive inspections (NDI) have to be made as much as possible with affordable, yet effective techniques, requiring portable and accessible equipment. Additionally, the turbines and accessories should be easy to mount, dispose and repair. As the materials used for such unit can be metals, composites and combined, the technologies should be adapted accordingly. An example in which the two materials co-exist is the situation in which the damaged metallic skin of a blade is repaired with a composite patch. The paper presents the inspection of the bonding state of the patch, using portable ultrasonic equipment, able to put in place the Lamb wave method, which proves efficient in global and local inspections as well. The equipment is relatively easy to handle and can be borrowed from specialized laboratories or used by a community of small wind turbine users, upon the case. This evaluation is the first in a row, aimed to evaluate efficiency of NDI performed with rather accessible, less sophisticated equipment and related inspection techniques, having field inspection capabilities. The main goal is to extend such inspection procedures to other components of the wind power unit, such as the support tower, water storage tanks, etc.

Keywords: structural health monitoring, small wind turbines, non-destructive inspection, field inspection capabilities

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158 Attachment and Decision-Making in Infertility

Authors: Anisa Luli, Alessandra Santona

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Wanting a child and experiencing the impossibility to conceive is a painful condition that often is linked to infertility and often leads infertile individuals to experience psychological, relational and social problems. In this situation, infertile couples have to review their choices and take into consideration new ones. Few studies have focused on the decision-making style used by infertile individuals to solve their problem and on the factors that influences it. The aim of this paper is to define the style of decision-making used by infertile persons to give a solution to the “problem” and the predictive role of the attachment, of the representations of the relationship with parents in childhood and of the dyadic adjustment. The total sample is composed by 251 participants, divided in two groups: the experimental group composed by 114 participants, 62 males and 52 females, age between 25 and 59 years, and the control group composed by 137 participants, 65 males and 72 females, age between 22 and 49 years. The battery of instruments comprises: General Decision Making Style (GDMS), Experiences in Close Relationships Questionnaire Revised (ECR-R), Dyadic Adjustment Scale (DAS), Parental Bonding Instrument (PBI) and Symptom Checklist-90-R (SCL-90-R). The results from the analysis of the samples showed a prevalence of the rational decision-making style for both males and females, experimental and control group. There have been founded significant statistical relationships between the attachment scales, the representations of the parenting style, the dyadic adjustment and the decision-making styles. These results contribute to enrich the literature on the subject of decision-making in infertile people and show the relationship between the attachment and decision-making styles, confirming the few results in literature.

Keywords: attachment, decision-making style, infertility, dyadic adjustment

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157 Study on the Mechanical Properties of Bamboo Fiber-Reinforced Polypropylene Based Composites: Effect of Gamma Radiation

Authors: Kamrun N. Keya, Nasrin A. Kona, Ruhul A. Khan

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Bamboo fiber (BF) reinforced polypropylene (PP) based composites were fabricated by a conventional compression molding technique. In this investigation, bamboo composites were manufactured using different percentages of fiber, which were varying from 25-65% on the total weight of the composites. To fabricate the BF/PP composites untreated and treated fibers were selected. A systematic study was done to observe the physical, mechanical, and interfacial behavior of the composites. In this study, mechanical properties of the composites such as tensile, impact, and bending properties were observed precisely. Maximum tensile strength (TS) and bending strength (BS) were found for 50 wt% fiber composites, 65 MPa, and 85.5 MPa respectively, whereas the highest tensile modulus (TM) and bending modulus (BM) was examined, 5.73 GPa and 7.85 GPa respectively. The BF/PP based composites were treated with irradiated under gamma radiation (the source strength 50 kCi Cobalt-60) of various doses (i.e. 10, 20, 30, 40, 50 and 60 kGy doses). The effect of gamma radiation on the composites was also investigated, and it found that the effect of 30.0 kGy (i.e. units for radiation measurement is 'gray', kGy=kilogray) gamma dose showed better mechanical properties than other doses. After flexural testing, fracture sides of the untreated and treated both composites were studied by scanning electron microscope (SEM). SEM results of the treated BF/PP based composites showed better fiber-matrix adhesion and interfacial bonding than untreated BF/PP based composites. Water uptake and soil degradation tests of untreated and treated composites were also investigated.

Keywords: bamboo fiber, polypropylene, compression molding technique, gamma radiation, mechanical properties, scanning electron microscope

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156 A Photoemission Study of Dye Molecules Deposited by Electrospray on rutile TiO2 (110)

Authors: Nouf Alharbi, James O'shea

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For decades, renewable energy sources have received considerable global interest due to the increase in fossil fuel consumption. The abundant energy produced by sunlight makes dye-sensitised solar cells (DSSCs) a promising alternative compared to conventional silicon and thin film solar cells due to their transparency and tunable colours, which make them suitable for applications such as windows and glass facades. The transfer of an excited electron onto the surface is an important procedure in the DSSC system, so different groups of dye molecules were studied on the rutile TiO2 (110) surface. Currently, the study of organic dyes has become an interest of researchers due to ruthenium being a rare and expensive metal, and metal-free organic dyes have many features, such as high molar extinction coefficients, low manufacturing costs, and ease of structural modification and synthesis. There are, of course, some groups that have developed organic dyes and exhibited lower light-harvesting efficiency ranging between 4% and 8%. Since most dye molecules are complicated or fragile to be deposited by thermal evaporation or sublimation in the ultra-high vacuum (UHV), all dyes (i.e, D5, SC4, and R6) in this study were deposited in situ using the electrospray deposition technique combined with X-ray photoelectron spectroscopy (XPS) as an alternative method to obtain high-quality monolayers of titanium dioxide. These organic molecules adsorbed onto rutile TiO2 (110) are explored by XPS, which can be used to obtain element-specific information on the chemical structure and study bonding and interaction sites on the surface.

Keywords: dyes, deposition, electrospray, molecules, organic, rutile, sensitised, XPS

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155 Halogenated Methoxy- and Methyl-benzoic Acids: Joint Experimental and DFT Study For Molecular Structure, Vibrational Analysis, and Other Molecular Properties

Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

Abstract:

Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

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154 Experimental Study of Al₂O₃ and SiC Nano Particles on Tensile Strength of Al 1100 Sheet Produced by Accumulative Press Bonding Process

Authors: M. Zadshakoyan, H. Marassem Bonab, P. M. Keshtiban

Abstract:

The SPD process widely used to optimize microstructure, strength and mechanical properties of the metals. Processes such as ARB and APB could have a considerable impact on improving the properties of metals. The aluminum material after steel, known as the most used metal, Because of its low strength, there are restrictions on the use of this metal, it is required to spread further studies to increase strength and improve the mechanical properties of this light weight metal. In this study, Annealed aluminum material, with yield strength of 85 MPa and tensile strength of 124 MPa, sliced into 2 sheets with dimensions of 30 and 25 mm and the thickness of 1.5 mm. then the sheets press bonded under 6 cycles, which increased the ultimate strength to 281 MPa. In addition, by adding 0.1%Wt of SiC particles to interface of the sheets, the sheets press bonded by 6 cycles to achieve a homogeneous composite. The same operation using Al2O3 particles and a mixture of SiC+Al2O3 particles was repeated and the amount of strength and elongation of produced composites compared with each other and with pure 6 cycle press bonded Aluminum. The results indicated that the ultimate strength of Al/SiC composite was 2.6 times greater than Annealed aluminum. And Al/Al2O3 and Al/Al2O3+SiC samples were low strength than Al/SiC sample. The pure 6 time press bonded Aluminum had lowest strength by 2.2 times greater than annealed aluminum. Strength of aluminum was increased by making the metal matrix composite. Also, it was found that the hardness of pure Aluminum increased 1.7 times after 6 cycles of APB process, hardness of the composite samples improved further, so that, the hardness of Al/SiC increased up to 2.51 times greater than annealed aluminum.

Keywords: APB, nano composite, nano particles, severe plastic deformation

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153 Normal Coordinate Analysis, Molecular Structure, Vibrational, Electronic Spectra, and NMR Investigation of 4-Amino-3-Phenyl-1H-1,2,4-Triazole-5(4H)-Thione by Ab Initio HF and DFT Method

Authors: Khaled Bahgat

Abstract:

In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.

Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations

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152 Indenyl and Allyl Palladates: Synthesis, Bonding, and Anticancer Activity

Authors: T. Scattolin, E. Cavarzerani, F. Visentin, F. Rizzolio

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Organopalladium compounds have recently attracted attention for their high stability even under physiological conditions and, above all, for their remarkable in vitro cytotoxicity towards cisplatin-resistant cell lines. Among the organopalladium derivatives, those bearing at least one N-heterocyclic carbene ligand (NHC) and the Pd(II)-η³-allyl fragment have exhibited IC₅₀ values in the micro and sub-micromolar range towards several cancer cell lines in vitro and in some cases selectivity towards cancerous vs. non-tumorigenic cells. Herein, a selection of allyl and indenyl palladates were synthesized using a solvent-free method consisting of grinding the corresponding palladium precursors with different saturated and unsaturated azolium salts. All compounds have been fully characterized by NMR, XRD and elemental analyses. The intramolecular H, Cl interaction has been elucidated and quantified using the Voronoi Deformation Density scheme. Most of the complexes showed excellent cytotoxicity towards ovarian cancer cell lines, with I₅₀ values comparable to or even lower than cisplatin. Interestingly, the potent anticancer activity was also confirmed in a high-serous ovarian cancer (HGSOC) patient-derived tumoroid, with a clear superiority of this class of compounds over classical platinum-based agents. Finally, preliminary enzyme inhibition studies of the synthesized palladate complexes against the model TrxR show that the compounds have high activity comparable to or even higher than auranofin and classical Au(I) NHC complexes. Based on such promising data, further in vitro and in vivo experiments and in-depth mechanistic studies are ongoing in our laboratories.

Keywords: anticancer activity, palladium complexes, organoids, indenyl and allyl ligands

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151 Temperature Distribution for Asphalt Concrete-Concrete Composite Pavement

Authors: Tetsya Sok, Seong Jae Hong, Young Kyu Kim, Seung Woo Lee

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The temperature distribution for asphalt concrete (AC)-Concrete composite pavement is one of main influencing factor that affects to performance life of pavement. The temperature gradient in concrete slab underneath the AC layer results the critical curling stress and lead to causes de-bonding of AC-Concrete interface. These stresses, when enhanced by repetitive axial loadings, also contribute to the fatigue damage and eventual crack development within the slab. Moreover, the temperature change within concrete slab extremely causes the slab contracts and expands that significantly induces reflective cracking in AC layer. In this paper, the numerical prediction of pavement temperature was investigated using one-dimensional finite different method (FDM) in fully explicit scheme. The numerical predicted model provides a fundamental and clear understanding of heat energy balance including incoming and outgoing thermal energies in addition to dissipated heat in the system. By using the reliable meteorological data for daily air temperature, solar radiation, wind speech and variable pavement surface properties, the predicted pavement temperature profile was validated with the field measured data. Additionally, the effects of AC thickness and daily air temperature on the temperature profile in underlying concrete were also investigated. Based on obtained results, the numerical predicted temperature of AC-Concrete composite pavement using FDM provided a good accuracy compared to field measured data and thicker AC layer significantly insulates the temperature distribution in underlying concrete slab.

Keywords: asphalt concrete, finite different method (FDM), curling effect, heat transfer, solar radiation

Procedia PDF Downloads 247
150 Molecular Electron Density Theory Study on the Mechanism and Selectivity of the 1,3 Dipolar Cycloaddition Reaction of N-Methyl-C-(2-Furyl) Nitrone with Activated Alkenes

Authors: Moulay Driss Mellaoui, Abdallah Imjjad, Rachid Boutiddar, Haydar Mohammad-Salim, Nivedita Acharjee, Hassan Bourzi, Souad El Issami, Khalid Abbiche, Hanane Zejli

Abstract:

We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding.

Keywords: 4-isoxazoline, DFT/B3LYP-D3, regioselectivity, cycloaddition reaction, MEDT, ELF

Procedia PDF Downloads 135