Search results for: diester bond

Authors: Farah Marsusi, Mohammad Qasemnazhand

Abstract:

Density-functional theory (DFT) was applied to investigate the geometry and electronic properties H-terminated Si-fullerene (Si-fullerane). Natural bond orbital (NBO) analysis confirms sp3 hybridization nature of Si-Si bonds in Si-fulleranes. Quantum confinement effect (QCE) does not affect band gap (BG) so strongly in the size between 1 to 1.7 nm. In contrast, the geometry and symmetry of the cage have significant influence on BG. In contrast to their carbon analogues, pentagon rings increase the stability of the cages. Functionalized Si-cages are stable and can be chemically very active. The electronic properties are highly sensitive to the surface chemistry via functionalization with different chemical groups. As a result, BGs and chemical activities of these cages can be drastically tuned through the chemistry of the surface.

Keywords: density functional theory, sila-fullerens, NBO analysis, opto-electronic properties

Procedia PDF Downloads 262

Authors: A. Zanj, F. He

Abstract:

In the current paper, a domain independent conduction model compatible for multi-physical system dynamic investigations is suggested. By means of a port-based approach, a classical nonlinear conduction model containing physical states is first represented. A compatible discrete configuration of the thermal domain in line with the elastic domain is then generated through the enhancement of the configuration of the conventional thermal element. The presented simulation results of a sample structure indicate that the suggested conductive model can cover a wide range of dynamic behavior of the thermal domain.

Keywords: multi-physical domain, conduction model, port based modeling, dynamic interaction, physical modeling

Procedia PDF Downloads 253

Authors: R. Buntem, K. Samkongngam

Abstract:

The silicate glass was prepared using rice husk as the source of silica. The base composition of glass sample is composed of SiO2 (from rice husk ash), Na2CO3, K2CO3, ZnO, H3BO3, CaO, Al2O3 or Al, and CuO. Aluminum is used in place of Al2O3 in order to reduce Cu2+ to Cu+. The red color of Cu2O in the glass matrix was observed when the Al was added into the glass mixture. The expansion coefficients of the copper doped glass are in the range of 1.2 x 10-5-1.4x10-5 (ºC -1) which is common for the silicate glass. The finger prints of the bond vibrations were studied using IR spectroscopy. While the oxidation state and the coordination information of the copper ion in the glass matrix were investigated using X-ray absorption spectroscopy. From the data, Cu+ and Cu2+ exist in the glass matrix. The red particles of Cu2O can be formed in the glass matrix when enough aluminum was added.

Keywords: copper in glass, coordination information, silicate glass, XANES spectrum

Procedia PDF Downloads 233

Authors: Mesias Alfeus, Kirsty Fitzhenry, Alessia Lederer

Abstract:

The present paper provides empirical studies to estimate defaultable bonds in the South African financial market. The main goal is to estimate the unobservable factors affecting bond yields for South African major banks. The maximum likelihood approach is adopted for the estimation methodology. Extended Kalman filtering techniques are employed in order to tackle the situation that the factors cannot be observed directly. Multi-dimensional Cox-Ingersoll-Ross (CIR)-type factor models are considered. Results show that default risk increased sharply in the South African financial market during COVID-19 and the CIR model with jumps exhibits a better performance.

Keywords: default intensity, unobservable state variables, CIR, α-CIR, extended kalman filtering

Procedia PDF Downloads 85

Authors: Prashant Sharma, Jyotsna Dutta Majumdar

Abstract:

The present study concerns development of a composite thermal barrier coating consisting of a mixture of La2O3 and YSZ (with 8 wt.%, 32 wt.% and 50 wt.% 50% La2O3) by plasma spray deposition technique on a CoNiCrAlY based bond coat deposited on Inconel 718 substrate by high velocity oxy-fuel deposition (HVOF) technique. The addition of La2O3 in YSZ causes the formation of pyrochlore (La2Zr2O7) phase in the inter splats boundary along with the presence of LaYO3 phase. The coefficient of thermal expansion is significantly reduced from due to the evolution of different phases and structural defects in the sprayed coating. The activation energy for TGO growth under isothermal and cyclic oxidation was increased in the composite coating as compared to YSZ coating.

Keywords: plasma spraying, oxidation resistance, thermal barrier coating, microstructure, X-ray method

Procedia PDF Downloads 321

Authors: Joon Ho Kim, Tae Kwon Ha

Abstract:

Effect of aging treatment on microstructural aspects of interfacial layers of the Cu/Al clad sheet produced by Differential Speed Rolling (DSR) process were studied by Electron Back Scattered Diffraction (EBSD). Clad sheet of Al/Cu has been fabricated by using DSR, which caused severe shear deformation between Al and Cu plate to easily bond to each other. Rolling was carried out at 100°C with speed ratio of 2, in which the total thickness reduction was 45%. Interface layers of clad sheet were analyzed by EBSD after subsequent annealing at 400°C for 30 to 120 min. With increasing annealing time, thickness of interface layer and fraction of high angle grain boundary were increased and average grain size was decreased.

Keywords: aluminium/copper clad sheet, differential speed rolling, interface layer, microstructure, annealing, electron back scattered diffraction

Procedia PDF Downloads 343

Authors: M. Alpaslan Koroglu

Abstract:

Fibre reinforced polymer (FRP) bridge decks have become an innovative alternative, and they have offered many advantages, and this has been increasing attention for applications in not only reinforcement of existing bridges decks but also construction of new bridges decks. The advantages of these FRP decks are; lightweight, high-strength FRP materials, corrosion resistance. However, this high strength deck is not ductile. In this study, the behaviour of hybrid FRP-steel decks are investigated. All FRP decks was analysed with the commercial package ABAQUS. In the FE model, the webs and flanges were discretised by 4 nodes shell elements. A full composite action between the steel and the FRP composite was assumed in the FE analysis because the bond-slip behaviour was unknown at that time. The performance of the proposed hybrid FRP deck panel with steel plates was evaluated by means of FE analysis.

Keywords: FRP, deck, bridge, finite element

Procedia PDF Downloads 447

Authors: Sourav Ray, Christoph Stein, Marcus Weber

Abstract:

A new class of drug candidates, initially derived from mathematical modeling of ligand-receptor interactions, activate the μ-opioid receptor (MOR) preferentially at acidic extracellular pH-levels, as present in injured tissues. This is of commercial interest because it may preclude the adverse effects of conventional MOR agonists like fentanyl, which include but are not limited to addiction, constipation, sedation, and apnea. Animal studies indicate the importance of taking the pH value of the chemical environment of MOR into account when designing new drugs. Hydrogen bonds (HBs) play a crucial role in stabilizing protein secondary structure and molecular interaction, such as ligand-protein interaction. These bonds may depend on the pH value of the chemical environment. For the MOR, antagonist naloxone and agonist [D-Ala2,N-Me-Phe4,Gly5-ol]-enkephalin (DAMGO) form HBs with ionizable residue HIS 297 at physiological pH to modulate signaling. However, such interactions were markedly reduced at acidic pH. Although fentanyl-induced signaling is also diminished at acidic pH, HBs with HIS 297 residue are not observed at either acidic or physiological pH for this strong agonist of the MOR. Molecular dynamics (MD) simulations can provide greater insight into the interaction between the ligand of interest and the HIS 297 residue. Amino acid protonation states are adjusted to the model difference in system acidity. Unbiased and unrestrained MD simulations were performed, with the ligand in the proximity of the HIS 297 residue. Ligand-receptor complexes were embedded in 1-palmitoyl-2-oleoyl-sn glycero-3-phosphatidylcholine (POPC) bilayer to mimic the membrane environment. The occurrence of HBs between the different ligands and the HIS 297 residue of MOR at acidic and physiological pH values were tracked across the various simulation trajectories. No HB formation was observed between fentanyl and HIS 297 residue at either acidic or physiological pH. Naloxone formed some HBs with HIS 297 at pH 5, but no such HBs were noted at pH 7. Interestingly, DAMGO displayed an opposite yet more pronounced HB formation trend compared to naloxone. Whereas a marginal number of HBs could be observed at even pH 5, HBs with HIS 297 were more stable and widely present at pH 7. The HB formation plays no and marginal role in the interaction of fentanyl and naloxone, respectively, with the HIS 297 residue of MOR. However, HBs play a significant role in the DAMGO and HIS 297 interaction. Post DAMGO administration, these HBs might be crucial for the remediation of opioid tolerance and restoration of opioid sensitivity. Although experimental studies concur with our observations regarding the influence of HB formation on the fentanyl and DAMGO interaction with HIS 297, the same could not be conclusively stated for naloxone. Therefore, some other supplementary interactions might be responsible for the modulation of the MOR activity by naloxone binding at pH 7 but not at pH 5. Further elucidation of the mechanism of naloxone action on the MOR could assist in the formulation of cost-effective naloxone-based treatment of opioid overdose or opioid-induced side effects.

Keywords: effect of system acidity, hydrogen bond formation, opioid action, receptor activation

Procedia PDF Downloads 154

Authors: Fereshteh Akbari, Farrokh Jalali Mosalam, Ali Hedayatifar, Amirreza Aminjavaheri

Abstract:

The soil nailing is an effective method to stabilize slopes and retaining structures. Consequently, the lateral and vertical displacement of retaining walls are important criteria to evaluate the safety risks of adjacent structures. This paper is devoted to the optimization problems of retaining walls based on ABAQOUS Software. The various parameters such as nail length, orientation, arrangement, horizontal spacing, and bond skin friction, on lateral and vertical displacement of retaining walls are investigated. In order to ensure accuracy, the mobilized shear stress acting around the perimeter of the nail-soil interface is also modeled in ABAQOUS software. The observed trend of results is compared to the previous researches.

Keywords: retaining walls, soil nailing, ABAQOUS software, lateral displacement, vertical displacement

Procedia PDF Downloads 93

Authors: Anastasia Beketova, Emmanouil-George C. Tzanakakis, Ioannis G. Tzoutzas, Eleana Kontonasaki

Abstract:

In restorative dentistry, yttria-stabilized zirconia (YSZ) nanoparticles can be applied as fillers to improve the mechanical properties of various resin-based materials. Using sol-gel based synthesis as simple and cost-effective method, nano-sized YSZ particles with high purity can be produced. The aim of this study was to synthesize YSZ nanoparticles by the Pechini sol-gel method at different temperatures and to investigate their composition, structure, and morphology. YSZ nanopowders were synthesized by the sol-gel method using zirconium oxychloride octahydrate (ZrOCl₂.8H₂O) and yttrium nitrate hexahydrate (Y(NO₃)₃.6H₂O) as precursors with the addition of acid chelating agents to control hydrolysis and gelation reactions. The obtained powders underwent TG_DTA analysis and were sintered at three different temperatures: 800, 1000, and 1200°C for 2 hours. Their composition and morphology were investigated by Fourier Transform Infrared Spectroscopy (FTIR), X-Ray Diffraction Analysis (XRD), Scanning Electron Microscopy with associated with Energy Dispersive X-ray analyzer (SEM-EDX), Transmission Electron Microscopy (TEM) methods, and Dynamic Light Scattering (DLS). FTIR and XRD analysis showed the presence of pure tetragonal phase in the composition of nanopowders. By increasing the calcination temperature, the crystallinity of materials increased, reaching 47.2 nm for the YSZ1200 specimens. SEM analysis at high magnifications and DLS analysis showed submicron-sized particles with good dispersion and low agglomeration, which increased in size as the sintering temperature was elevated. From the TEM images of the YSZ1000 specimen, it can be seen that zirconia nanoparticles are uniform in size and shape and attain an average particle size of about 50 nm. The electron diffraction patterns clearly revealed ring patterns of polycrystalline tetragonal zirconia phase. Pure YSZ nanopowders have been successfully synthesized by the sol-gel method at different temperatures. Their size is small, and uniform, allowing their incorporation of dental luting resin cements to improve their mechanical properties and possibly enhance the bond strength of demanding dental ceramics such as zirconia to the tooth structure. This research is co-financed by Greece and the European Union (European Social Fund- ESF) through the Operational Programme 'Human Resources Development, Education and Lifelong Learning 2014- 2020' in the context of the project 'Development of zirconia adhesion cements with stabilized zirconia nanoparticles: physicochemical properties and bond strength under aging conditions' (MIS 5047876).

Keywords: dental cements, nanoparticles, sol-gel, yttria-stabilized zirconia, YSZ

Procedia PDF Downloads 117

Authors: Gowthamraj Vungarala

Abstract:

This paper presents the experimental investigation on the bond strength, waterproofing abilities and flexibility of tile joint when Ordinary Portland Cement (OPC) or White Portland Cement (WPC) CEM II A-LL 42.5N and porcelain powder graded between 200 microns and 75 microns is mixed with vinyl acetate monomer (VAM), hydroxypropyl methyl cellulose ether, ethylene co-polymer rubber powder and Styrene butyl rubber (SBR). Use of porcelain powder which is tough to decompose as a form of industrial refuse which helps environmental safety and waste usage.

Keywords: styrene butane rubber, hydroxypropyl methyl cellulose ether, vinyl acetate monomer, polymer modified cement, polyethylene, porcelain powder

Procedia PDF Downloads 62

Authors: Rachid El Aidani, Phuong Nguyen-Tri, Toan Vu-Khanh

Abstract:

This study intends to show the influence of the hydrolytic degradation on the properties of the e-PTFE/NOMEX® membranes used in fire-protective clothing. The modification of water vapour permeability, morphology and chemical structure was examined by MOCON Permatran, electron microscopy scanning (SEM), and ATR-FTIR, respectively. A decrease in permeability to water vapour of the aged samples was observed following closure of transpiration pores. Analysis of fiber morphology indicates the appearance of defects at the fibers surface with the presence of micro cavities as well as the of fibrils. ATR-FTIR analysis reveals the presence of a new absorption band attributed to carboxylic acid terminal groups generated during the amide bond hydrolysis.

Keywords: hydrolytic ageing, moisture membrane, water vapor permeability, morphology

Procedia PDF Downloads 284

Authors: Ali Mirzabayati

Abstract:

This article associates Tolkien’s concept of power with Nietzsche’s Übermensch. Despite his catholic beliefs, Tolkien refuses to create religiously motivated characters, opening room for existentialist decisions. Who is an Übermensch? What Tolkienian character resembles this concept the most? To tend to these questions, the article studies the case of Adolf Hitler and Elisabeth Nietzsche, manipulating Nietzschean philosophy. An investigation of the Nazis’ misuse of philosophy, art, and myth for political advantage introduces a Nazi version of Übermensch, best reflected in Sauron and Saruman. Unlike the Nazi version, Nietzschean Übermensch is proven to emphasize internal power and seek harmony within one’s desires. Tolkien’s best candidates for Übermensch, Aragorn and Bilbo are examined through Nietzsche’s three metamorphoses of becoming a higher spirit. What is more, I will study Nietzsche’s admiration for cheer and eating, the main characteristics of the hobbits, to strengthen his bond with Tolkien.

Keywords: Tolkien, Nietzsche, literature, fantasy, history, philosophy

Procedia PDF Downloads 89

Authors: Sara Honarparast, Omar Chaallal

Abstract:

Reinforced concrete (RC) coupled shear walls (CSWs) are very effective structural systems in resisting lateral loads due to winds and earthquakes and are particularly used in medium- to high-rise RC buildings. However, most of existing old RC structures were designed for gravity loads or lateral loads well below the loads specified in the current modern seismic international codes. These structures may behave in non-ductile manner due to poorly designed joints, insufficient shear reinforcement and inadequate anchorage length of the reinforcing bars. This has been the main impetus to investigate an appropriate strengthening method to address or attenuate the deficiencies of these structures. The objective of this paper is to twofold: (i) evaluate the seismic performance of existing reinforced concrete coupled shear walls under reversed cyclic loading; and (ii) investigate the seismic performance of RC CSWs strengthened with externally bonded (EB) carbon fiber reinforced polymer (CFRP) sheets. To this end, two CSWs were considered as follows: (a) the first one is representative of old CSWs and therefore was designed according to the 1941 National Building Code of Canada (NBCC, 1941) with conventionally reinforced coupling beams; and (b) the second one, representative of new CSWs, was designed according to modern NBCC 2015 and CSA/A23.3 2014 requirements with diagonally reinforced coupling beam. Both CSWs were simulated using ANSYS software. Nonlinear behavior of concrete is modeled using multilinear isotropic hardening through a multilinear stress strain curve. The elastic-perfectly plastic stress-strain curve is used to simulate the steel material. Bond stress–slip is modeled between concrete and steel reinforcement in conventional coupling beam rather than considering perfect bond to better represent the slip of the steel bars observed in the coupling beams of these CSWs. The old-designed CSW was strengthened using CFRP sheets bonded to the concrete substrate and the interface was modeled using an adhesive layer. The behavior of CFRP material is considered linear elastic up to failure. After simulating the loading and boundary conditions, the specimens are analyzed under reversed cyclic loading. The comparison of results obtained for the two unstrengthened CSWs and the one retrofitted with EB CFRP sheets reveals that the strengthening method improves the seismic performance in terms of strength, ductility, and energy dissipation capacity.

Keywords: carbon fiber reinforced polymer, coupled shear wall, coupling beam, finite element analysis, modern code, old code, strengthening

Procedia PDF Downloads 172

Authors: K. Abbas, R. Ahmad, I. A. Khan, S. Saleem, U. Ikhlaq

Abstract:

Nitriding of p-type Si samples by pulsed DC glow discharge is carried out for different Ar concentrations (30% to 90%) in nitrogen-argon plasma whereas the other parameters like pressure (2 mbar), treatment time (4 hr) and power (175 W) are kept constant. The phase identification, crystal structure, crystallinity, chemical composition, surface morphology and topography of the nitrided layer are studied using X-ray diffraction (XRD), Fourier transform infra-red spectroscopy (FTIR), optical microscopy (OM), scanning electron microscopy (SEM) and atomic force microscopy (AFM) respectively. The XRD patterns reveal the development of different diffraction planes of Si₃N₄ confirming the formation of polycrystalline layer. FTIR spectrum confirms the formation of bond between Si and N. Results reveal that addition of Ar into N₂ plasma plays an important role to enhance the production of active species which facilitate the nitrogen diffusion.

Keywords: crystallinity, glow discharge, nitriding, sputtering

Procedia PDF Downloads 388

Authors: Sunil Dehipawala, Aregama Sirisumana, stephan Smith, P. Schneider, G. Tremberger Jr, D. Lieberman, Todd Holden, T. Cheung

Abstract:

The arsenic and iron environments in different growth stages have been studied with EXAFS and XANES using Brookhaven Synchrotron Light Source. Collard Greens plants were grown and tissue samples were harvested. The project studied the EXAFS and XANES of tissue samples using As and Fe K-edges. The Fe absorption and the Fourier transform bond length information were used as a control comparison. The Fourier transform of the XAFS data revealed the coexistence of As (III) and As (V) in the As bonding environment inside the studied plant tissue samples, although the soil only had As (III). The data suggests that Collard Greens has a novel pathway to handle arsenic absorption in soil.

Keywords: EXAFS, fourier transform, metalloproteins, XANES

Procedia PDF Downloads 295

Authors: Lopamudra D. Satpathy, Bani Chatterjee, Jitendra Mahakud

Abstract:

The rapid economic growth in terms of output and investment necessitates a substantial growth of Total Factor Productivity (TFP) of firms which is an indicator of an economy’s technological change. The strong empirical relationship between financial sector development and economic growth clearly indicates that firms financing decisions do affect their levels of output via their investment decisions. Hence it establishes a linkage between the financial factors and productivity growth of the firms. To achieve the smooth and continuous economic growth over time, it is imperative to understand the financial channel that serves as one of the vital channels. The theoretical or logical argument behind this linkage is that when the internal financial capital is not sufficient enough for the investment, the firms always rely upon the external sources of finance. But due to the frictions and existence of information asymmetric behavior, it is always costlier for the firms to raise the external capital from the market, which in turn affect their investment sentiment and productivity. This kind of financial position of the firms puts heavy pressure on their productive activities. Keeping in view this theoretical background, the present study has tried to analyze the role of both external and internal financial factors (leverage, cash flow and liquidity) on the determination of total factor productivity of the firms of manufacturing industry and its sub-industries, maintaining a set of firm specific variables as control variables (size, age and disembodied technological intensity). An estimate of total factor productivity of the Indian manufacturing industry and sub-industries is computed using a semi-parametric approach, i.e., Levinsohn- Petrin method. It establishes the relationship between financial factors and productivity growth of 652 firms using a dynamic panel GMM method covering the time period between 1997-98 and 2012-13. From the econometric analyses, it has been found that the internal cash flow has a positive and significant impact on the productivity of overall manufacturing sector. The other financial factors like leverage and liquidity also play the significant role in the determination of total factor productivity of the Indian manufacturing sector. The significant role of internal cash flow on determination of firm-level productivity suggests that access to external finance is not available to Indian companies easily. Further, the negative impact of leverage on productivity could be due to the less developed bond market in India. These findings have certain implications for the policy makers to take various policy reforms to develop the external bond market and easily workout through which the financially constrained companies will be able to raise the financial capital in a cost-effective manner and would be able to influence their investments in the highly productive activities, which would help for the acceleration of economic growth.

Keywords: dynamic panel, financial factors, manufacturing sector, total factor productivity

Procedia PDF Downloads 305

Authors: Supriyono, Sumardiyono

Abstract:

Biodiesel is one of the alternative fuels that promising for substituting petrodiesel as energy source which is have advantage on sustainability and eco-friendly. Due to the raw material that tend to decompose during storage, biodiesel also have the same characteristic that tend to decompose and formed higher acid value which is the result of oxidation to double bond on a chain of ester. Decomposition of biodiesel due to oxidation reaction could prevent by introduce a small amount of antioxidant. The origin of raw materials and the process for producing biodiesel will determine the effectiveness of antioxidant. The quality degradation on biodiesel could evaluated by measuring iodine value and acid number of biodiesel. Biodiesel made from High Fatty Acid Jatropha curcas oil equality by using esterification and esterification process will stand on the quality by introduce 90 ppm pyrogallol powder on the biodiesel, which could extend the quality from 2 hours to more than 6 hours in rancimat test evaluation.

Keywords: biodiesel, antioxidant, iodine number, acid value

Procedia PDF Downloads 283

Authors: Sofie Verstraete, Stijn Debruyne, Frederik Desplentere

Abstract:

Considering environmental issues, the interest to apply sustainable materials in industry increases. Specifically for composites, there is an emerging need for suitable materials and bonding techniques. As an alternative to traditional composites, short bio-fiber (cellulose-based flax) reinforced Polylactic Acid (PLA) is gaining popularity. However, these thermoplastic based composites show issues in adhesive bonding. This research focusses on analyzing the effects of the fibers near the bonding interphase. The research applies injection molded plate structures. A first important parameter concerns the fiber volume fraction, which directly affects adhesion characteristics of the surface. This parameter is varied between 0 (pure PLA) and 30%. Next to fiber volume fraction, the orientation of fibers near the bonding surface governs the adhesion characteristics of the injection molded parts. This parameter is not directly controlled in this work, but its effects are analyzed. Surface roughness also greatly determines surface wettability, thus adhesion. Therefore, this research work considers three different roughness conditions. Different mechanical treatments yield values up to 0.5 mm. In this preliminary research, only one adhesive type is considered. This is a two-part epoxy which is cured at 23 °C for 48 hours. In order to assure a dedicated parametric study, simple and reproduceable adhesive bonds are manufactured. Both single lap (substrate width 25 mm, thickness 3 mm, overlap length 10 mm) and double lap tests are considered since these are well documented and quite straightforward to conduct. These tests are conducted for the different substrate and surface conditions. Dog bone tensile testing is applied to retrieve the stiffness and strength characteristics of the substrates (with different fiber volume fractions). Numerical modelling (non-linear FEA) relates the effects of the considered parameters on the stiffness and strength of the different joints, obtained through the abovementioned tests. Ongoing work deals with developing dedicated numerical models, incorporating the different considered adhesion parameters. Although this work is the start of an extensive research project on the bonding characteristics of thermoplastic bio-fiber reinforced composites, some interesting results are already prominent. Firstly, a clear correlation between the surface roughness and the wettability of the substrates is observed. Given the adhesive type (and viscosity), it is noticed that an increase in surface energy is proportional to the surface roughness, to some extent. This becomes more pronounced when fiber volume fraction increases. Secondly, ultimate bond strength (single lap) also increases with increasing fiber volume fraction. On a macroscopic level, this confirms the positive effect of fibers near the adhesive bond line.

Keywords: adhesive bonding, bio-fiber reinforced composite, flax fibers, lap joint

Procedia PDF Downloads 102

Authors: Vijay Kumar Kutala, Addepalli Pavani, M. Amresh Rao, Naushad Sm

Abstract:

In this study, we evaluated the impact of CYP2C9*2 and CYP2C9*3 variants on binding and hydroxylation of warfarin. In silico data revealed that warfarin forms two hydrogen bonds with protein backbone i.e. I205 and S209, one hydrogen bond with protein side chain i.e. T301 and stacking interaction with F100 in CYP2C9*1. In CYP2C9*2 and CYP2C9*3 variants, two hydrogen bonds with protein backbone are disrupted. In double variant, all the hydrogen bonds are disrupted. The distances between C7 of S-warfarin and Fe-O in CYP2C9*1, CYP2C9*2, CYP2C9*3 and CYP2C9*2/*3 were 5.81A°, 7.02A°, 7.43° and 10.07°, respectively. The glide scores (Kcal/mol) were -7.698, -7.380, -6.821 and -6.986, respectively. Increase in warfarin/7-hydroxy warfarin ratio was observed with increase in variant alleles. To conclude, CYP2C9*2 and CYP2C9*3 variants result in disruption of hydrogen bonding interactions with warfarin and longer distance between C7 and Fe-O thus impairing warfarin 7-hydroxylation due to lower binding affinity of warfarin.

Keywords: warfarin, CYP2C9 polymorphism, personalized medicine, in Silico

Procedia PDF Downloads 292

Authors: Jamilatuzzahro, Rezzy Eko Caraka

Abstract:

The yield curve is the plot of the yield to maturity of zero-coupon bonds against maturity. In practice, the yield curve is not observed but must be extracted from observed bond prices for a set of (usually) incomplete maturities. There exist many methodologies and theory to analyze of yield curve. We use two methods (the Nelson-Siegel Method, the Svensson Method, and the SVR method) in order to construct and compare our zero-coupon yield curves. The objectives of this research were: (i) to study the adequacy of NSS model and SVR to Indonesian government bonds data, (ii) to choose the best optimization or estimation method for NSS model and SVR. To obtain that objective, this research was done by the following steps: data preparation, cleaning or filtering data, modeling, and model evaluation.

Keywords: support vector regression, Nelson-Siegel-Svensson, yield curve, Indonesian government

Procedia PDF Downloads 217

Authors: Meltem Gurunlu

Abstract:

One of the central problems in corporate finance is the allocation of funds. This usually takes two forms: allocation of funds across firms in an economy or allocation of funds across projects or business units within a firm. The first one is typically related to the external markets (the bond market, the stock market, banks and finance companies) whereas the second form of the capital allocation is related to the internal capital markets in which corporate headquarters allocate capital to their business units. (within-group transfers, within-group credit markets, and within-group equity market). The main aim of this study is to investigate the nature of capital allocation dynamics by comparing the relevant studies carried out on external and internal capital markets with paying special significance to the business groups.

Keywords: internal capital markets, external capital markets, capital structure, capital allocation, business groups, corporate finance

Procedia PDF Downloads 169

Authors: K. Y. You, Y. L. Then

Abstract:

In the recent years, the hair building fiber has become popular, in other words, it is an effective method which helps people who suffer hair loss or sparse hair since the hair building fiber is capable to create a natural look of simulated hair rapidly. In the markets, there are a lot of hair fiber brands that have been designed to formulate an intense bond with hair strands and make the hair appear more voluminous instantly. However, those products have their own set of properties. Thus, in this report, some measurement techniques are proposed to identify those products. Up to five different brands of hair fiber are tested. The electrostatic and dielectric properties of the hair fibers are macroscopically tested using design DC and high-frequency microwave techniques. Besides, the hair fibers are microscopically analysis by magnifying the structures of the fiber using scanning electron microscope (SEM). From the SEM photos, the comparison of the uniformly shaped and broken rate of the hair fibers in the different bulk samples can be observed respectively.

Keywords: hair fiber, electrostatic, dielectric properties, broken rate, microwave techniques

Procedia PDF Downloads 292

Authors: Volodymyr Rombakh

Abstract:

This article was written to substantiate the possibility of detecting the precursors of catastrophic destruction of a structure or device and stopping operation before it. Damage to solids results from breaking the bond between atoms, which requires energy. Modern theories of strength and fracture assume that such energy is due to stress. However, in a letter to W. Thomson (Lord Kelvin) dated December 18, 1856, J.C. Maxwell provided evidence that elastic energy cannot destroy solids. He proposed an equation for estimating a deformable body's energy, equal to the sum of two energies. Due to symmetrical compression, the first term does not change, but the second term is distortion without compression. Both types of energy are represented in the equation as a quadratic function of strain, but Maxwell repeatedly wrote that it is not stress but strain. Furthermore, he notes that the nature of the energy causing the distortion is unknown to him. An article devoted to theories of elasticity was published in 1850. Maxwell tried to express mechanical properties with the help of optics, which became possible only after the creation of quantum mechanics. However, Maxwell's work on elasticity is not cited in the theories of strength and fracture. The authors of these theories and their associates are still trying to describe the phenomena they observe based on classical mechanics. The study of Faraday's experiments, Maxwell's and Rutherford's ideas, made it possible to discover a previously unknown area of electromagnetic radiation. The properties of photons emitted in this reaction are fundamentally different from those of photons emitted in nuclear reactions and are caused by the transition of electrons in an atom. The photons released during all processes in the universe, including from plants and organs in natural conditions; their penetrating power in metal is millions of times greater than that of one of the gamma rays. However, they are not non-invasive. This apparent contradiction is because the chaotic motion of protons is accompanied by the chaotic radiation of photons in time and space. Such photons are not coherent. The energy of a solitary photon is insufficient to break the bond between atoms, one of the stages of which is ionization. The photographs registered the rail deformation by 113 cars, while the Gaiger Counter did not. The author's studies show that the cause of damage to a solid is the breakage of bonds between a finite number of atoms due to the stimulated emission of metastable atoms. The guarantee of the reliability of the structure is the ratio of the energy dissipation rate to the energy accumulation rate, but not the strength, which is not a physical parameter since it cannot be measured or calculated. The possibility of continuous control of this ratio is due to the spontaneous emission of photons by metastable atoms. The article presents calculation examples of the destruction of energy and photographs due to the action of photons emitted during the atomic-proton reaction.

Keywords: atomic-proton reaction, precursors of man-made disasters, strain, stress

Procedia PDF Downloads 61

Authors: Behnaz Mahdavi, Hamidreza Khodaei, Leila Karshenas

Abstract:

Conjugated Linoleic Acid is a group of long-chain unsaturated fatty acids with more than one double bond and a mixture of 28 isomers of Linoleic acid (C 18:2) and it is counted as one of the essential acids. The main purpose of this study was to investigate the effect of CLA on some reproductive hormones in rams. In this study, six rams 3 to 4 years old with an average weight of 90 kg were selected. Rams were randomly divided into 3 groups and were treated by CLA treatment for 30 days. The first group (as a control group) didn’t receive CLA, The second group received 0.5 gr and the third group received 1 gram of CLA. The blood testing was done on rams every 15 days using a 20 ml syringe. Data analysis was performed by SAS software. Also mean comparison was done using Duncan's test method (p<0.05). Obtained results showed that the serum concentration of testosterone hormone was decreased numerically as well as the concentration of FSH hormone however the concentration of LH was increased. CLA in oral form can reduce the concentration of testosterone in rams.

Keywords: CLA, ram, testosterone, DHT, Conjugated Linoleic Acid

Procedia PDF Downloads 270

Authors: Saeedeh Hajihosseini, Zahra Aghili, Navid Nasirizadeh

Abstract:

An innovative method of a DNA electrochemical biosensor based on Oracet Blue (OB) as an electroactive label and gold electrode (AuE) for detection of Helicobacter pylori, was offered. A single–stranded DNA probe with a thiol modification was covalently immobilized on the surface of the AuE by forming an Au–S bond. Differential pulse voltammetry (DPV) was used to monitor DNA hybridization by measuring the electrochemical signals of reduction of the OB binding to double– stranded DNA (ds–DNA). Our results showed that OB–based DNA biosensor has a decent potential for detection of single–base mismatch in target DNA. Selectivity of the proposed DNA biosensor was further confirmed in the presence of non–complementary and complementary DNA strands. Under optimum conditions, the electrochemical signal had a linear relationship with the concentration of the target DNA ranging from 0.3 nmol L-1 to 240.0 nmol L-1, and the detection limit was 0.17 nmol L-1, whit a promising reproducibility and repeatability.

Keywords: DNA biosensor, oracet blue, Helicobacter pylori, electrode (AuE)

Procedia PDF Downloads 232

Authors: Ines Oliveira, Ana Reis

Abstract:

Magnetic Pulse Welding (MPW) is a cold solid-state welding process, accomplished by the electromagnetically driven, high-speed and low-angle impact between two metallic surfaces. It has the same working principle of Explosive Welding (EXW), i.e. is based on the collision of two parts at high impact speed, in this case, propelled by electromagnetic force. Under proper conditions, i.e., flyer velocity and collision point angle, a permanent metallurgical bond can be achieved between widely dissimilar metals. MPW has been considered a promising alternative to the conventional welding processes and advantageous when compared to other impact processes. Nevertheless, MPW current applications are mostly academic. Despite the existing knowledge, the lack of consensus regarding several aspects of the process calls for further investigation. As a result, the mechanical resistance, morphology and structure of the weld interface in MPW of Al/Cu dissimilar pair were investigated. The effect of process parameters, namely gap, standoff distance and energy, were studied. It was shown that welding only takes place if the process parameters are within an optimal range. Additionally, the formation of intermetallic phases cannot be completely avoided in the weld of Al/Cu dissimilar pair by MPW. Depending on the process parameters, the intermetallic compounds can appear as continuous layer or small pockets. The thickness and the composition of the intermetallic layer depend on the processing parameters. Different intermetallic phases can be identified, meaning that different temperature-time regimes can occur during the process. It is also found that lower pulse energies are preferred. The relationship between energy increase and melting is possibly related to multiple sources of heating. Higher values of pulse energy are associated with higher induced currents in the part, meaning that more Joule heating will be generated. In addition, more energy means higher flyer velocity, the air existing in the gap between the parts to be welded is expelled, and this aerodynamic drag (fluid friction) is proportional to the square of the velocity, further contributing to the generation of heat. As the kinetic energy also increases with the square of velocity, the dissipation of this energy through plastic work and jet generation will also contribute to an increase in temperature. To reduce intermetallic phases, porosity, and melt pockets, pulse energy should be minimized. The bond formation is affected not only by the gap, standoff distance, and energy but also by the mandrel’s surface conditions. No correlation was clearly identified between surface roughness/scratch orientation and joint strength. Nevertheless, the aspect of the interface (thickness of the intermetallic layer, porosity, presence of macro/microcracks) is clearly affected by the surface topology. Welding was not established on oil contaminated surfaces, meaning that the jet action is not enough to completely clean the surface.

Keywords: bonding mechanisms, impact welding, intermetallic compounds, magnetic pulse welding, wave formation

Procedia PDF Downloads 186

Authors: Anna Trusek-Holownia, Andrzej Noworyta

Abstract:

Using an enzyme of known specificity the hydrolysis of protein was carried out in a controlled manner. The aim was to obtain oligopeptides being the so-called active peptides or their direct precursors. An original way of expression of the protein hydrolysis kinetics was introduced. Peptide bonds contained in the protein were recognized as a diverse-quality substrate for hydrolysis by the applied protease. This assumption was positively verified taking as an example the hydrolysis of albumin by thermolysin. Peptide linkages for this system should be divided into at least four groups. One of them is a group of bonds non-hydrolyzable by this enzyme. These that are broken are hydrolyzed at a rate that differs even by tens of thousands of times. Designated kinetic constants were k'F = 10991.4 L/g.h, k'M = 14.83L/g.h, k'S about 10-1 L/g.h for fast, medium and slow bonds, respectively. Moreover, a procedure for unfolding of the protein, conducive to the improved susceptibility to enzymatic hydrolysis (approximately three-fold increase in the rate) was proposed.

Keywords: peptide bond hydrolysis, kinetics, enzyme specificity, biologically active peptides

Procedia PDF Downloads 413

Authors: Sangil Han, In Su Kim

Abstract:

Transition-metal-catalyzed C–H bond activation and its subsequent functionalization has been one of the most attractive topics in organic synthesis because of its remarkable potential for atom economy and environmental sustainability. In this addition, a variety of C(sp2)–H functionalization has been developed under metal catalysis in the past decade. Recently, much attention has been moved towards the C(sp3)–H functionalization events, which continue to be a challenging issue. In this area, directing group assisted sp3 C–H functionalization has been explored by use of amides, carboxylic acids, oximes, N-heterocycles, and etc. In particular, 8-methylquinolines have been found as good substrates for sp3 C–H functionalization due to its ability to form cyclometalated complexes. Succinimides have been recognized as privileged structural cores found in a number of bioactive natural products, pharmaceuticals, and functional materials. Furthermore, the reduced derivatives such as pyrrolidines and γ-lactams have been also found in a large number of pharmaceutical relevant molecules, thus making them one of the most important and promising compounds. We herein describe the first C(sp3)–H activation of 8-methylquinolines and subsequent functionalization with maleimides to afford various succinimide derivatives.

Keywords: C(sp3)–H activation, 8-methylquinolines, maleimides, succinimides

Procedia PDF Downloads 200

Authors: Karim Hrratha, Khaled Essalahb, Christophe Morellc, Henry Chermettec, Salima Boughdiria

Abstract:

Among the carbon-carbon bond formation types, allylation of active methylene compounds with cyclic Baylis-Hillman (BH) alcohols is a reliable and widely used method. This reaction is a very attractive tool in organic synthesis of biological and biodiesel compounds. Thus, in view of an insistent and peremptory request for an efficient and straightly method for synthesizing the desired product, a thorough analysis of various aspects of the reaction processes is an important task. The product afforded by the reaction of active methylene with BH alcohols depends largely on the experimental conditions, notably on the catalyst properties. All experiments reported that catalysis is needed for this reaction type because of the poor ability of alcohol hydroxyl group to be as a suitable leaving group. Within the catalysts, several transition- metal based have been used such as palladium in the presence of acid or base and have been considered as reliable methods. Furthemore, acid catalysts such as BF3.OEt2, BiX3 (X= Cl, Br, I, (OTf)3), InCl3, Yb(OTf)3, FeCl3, p-TsOH and H-montmorillonite have been employed to activate the C-C bond formation through the alkylation of active methylene compounds. Interestingly a report of a smoothly process for the ability of 4-imethyaminopyridine(DMAP) to catalyze the allylation reaction of active methylene compounds with cyclic Baylis-Hillman (BH) alcohol appeared recently. However, the reaction mechanism remains ambiguous, since the C- allylation process leads to an unexpected product (noted P1), corresponding to a direct allylation instead of conjugate allylation, which involves the most electrophilic center according to the electron withdrawing group CO effect. The main objective of the present theoretical study is to better understand the role of the DMAP catalytic activity as well as the process leading to the end- product (P1) for the catalytic reaction of a cyclic BH alcohol with active methylene compounds. For that purpose, we have carried out computations of a set of active methylene compounds varying by R1 and R2 toward the same alcohol, and we have attempted to rationalize the mechanisms thanks to the acid–base approach, and conceptual DFT tools such as chemical potential, hardness, Fukui functions, electrophilicity index and dual descriptor, as these approaches have shown a good prediction of reactions products.The present work is then organized as follows: In a first part some computational details will be given, introducing the reactivity indexes used in the present work, then Section 3 is dedicated to the discussion of the prediction of the selectivity and regioselectivity. The paper ends with some concluding remarks. In this work, we have shown, through DFT method at the B3LYP/6-311++G(d,p) level of theory that: The allylation of active methylene compounds with cyclic BH alcohol is governed by orbital control character. Hence the end- product denoted P1 is generated by direct allylation.

Keywords: DFT calculation, gas phase pKa, theoretical mechanism, orbital control, charge control, Fukui function, transition state

Procedia PDF Downloads 261