Search results for: structure and morphology

Authors: Surabhi Pandey, Pavuluri Srinivasa Rao

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Extrusion processing is a high-temperature short time (HTST) treatment which can improve protein quality and digestibility together with retaining active nutrients. In-vitro protein digestibility of plant protein-based foods is generally enhanced by extrusion. The current study aimed to investigate the effect of extrusion cooking on in-vitro protein digestibility (IVPD) and conformational modification of protein in green banana flour extrudates. Green banana flour was extruded through a co-rotating twin-screw extruder varying the moisture content, barrel temperature, screw speed in the range of 10-20 %, 60-80 °C, 200-300 rpm, respectively, at constant feed rate. Response surface methodology was used to optimise the result for IVPD. Fourier-transform infrared spectroscopy (FTIR) analysis provided a convenient and powerful means to monitor interactions and changes in functional and conformational properties of extrudates. Results showed that protein digestibility was highest in extrudate produced at 80°C, 250 rpm and 15% feed moisture. FTIR analysis was done for the optimised sample having highest IVPD. FTIR analysis showed that there were no changes in primary structure of protein while the secondary protein structure changed. In order to explain this behaviour, infrared spectroscopy analysis was carried out, mainly in the amide I and II regions. Moreover, curve fitting analysis showed the conformational changes produced in the flour due to protein denaturation. The quantitative analysis of the changes in the amide I and II regions provided information about the modifications produced in banana flour extrudates.

Keywords: extrusion, FTIR, protein conformation, raw banana flour, SDS-PAGE method

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Authors: Suhas Pednekar, Prashant Chavan, Ramesh Chaughule, Deepak Patkar

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Iron oxide (Fe3O4) magnetic nanoparticles (MNPs) are one of the most attractive nanomaterials for various biomedical applications. An important potential medical application of polymer-coated iron oxide nanoparticles (NPs) is as imaging agents. Composition, size, morphology and surface chemistry of these nanoparticles can now be tailored by various processes to not only improve magnetic properties but also affect the behavior of nanoparticles in vivo. MNPs are being actively investigated as the next generation of magnetic resonance imaging (MRI) contrast agents. Also, there is considerable interest in developing magnetic nanoparticles and their surface modifications with therapeutic agents. Our study involves the synthesis of biocompatible cancer drug coated with iron oxide nanoparticles and to evaluate their efficacy as MRI contrast agents. A simple and rapid microwave method to prepare Fe3O4 nanoparticles has been developed. The drug was successfully conjugated to the Fe3O4 nanoparticles which can be used for various applications. The relaxivity R2 (reciprocal of the spin-spin relaxation time T2) is an important factor to determine the efficacy of Fe nanoparticles as contrast agents for MRI experiments. R2 values of the coated magnetic nanoparticles were also measured using MRI technique and the results showed that R2 of the Fe complex consisting of Fe3O4, polymer and drug was higher than that of bare Fe nanoparticles and polymer coated nanoparticles. This is due to the increase in hydrodynamic sizes of Fe NPs. The results with various amounts of iron molar concentrations are also discussed. Using MRI, it is seen that the R2 relaxivity increases linearly with increase in concentration of Fe NPs in water.

Keywords: cancer drug, hydrodynamic size, magnetic nanoparticles, MRI

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Authors: M. Nita-Lazar, E. Manea, C. Bumbac, A. Banciu, C. Stoica

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The population and economic growth have generated a significant new number of pollutant compounds which have to be degraded before reaching the environment. The wastewater treatment plants (WWTPs) have been the last barrier between the domestic and/or industrial wastewaters and the environment. At present, the conventional WWTPs have very high operational costs, most of them linked to the aeration process (60-65% from total energy costs related to wastewater treatment). In addition, they have had a low efficiency in pollutants removal such as pharmaceutical and other resilient anthropogenic compounds. In our study, we have been focused on new wastewater treatment strategies to enhance the efficiency of pollutants removal and decrease the wastewater treatment operational costs. The usage of mixed microalgae-bacteria granules technology generated high efficiency and low costs by a better harvesting and less expensive aeration. The intertrophic relationships between microalgae and bacteria have been characterized by the structure of the population community to their metabolic relationships. The results, obtained by microscopic studies, showed well-organized and stratified microalgae-bacteria granules where bacteria have been enveloped in the microalgal structures. Moreover, their population community structure has been modulated as well as their nitrification, denitrification processes (analysis based on qPCR genes expression) by the type of the pollutant compounds and amounts. In conclusion, the understanding and modulation of intertrophic relationships between microalgae and bacteria could be an economical and technological viable alternative to the conventional wastewater treatment. Acknowledgements: This research was supported by grant PN-III-P4-ID-PCE-2016-0865 from the Romanian National Authority for Scientific Research and Innovation CNCS/CCCDI-UEFISCDI.

Keywords: activated sludge, bacteria, granules, microalgae

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Authors: Juliana A. B. Silva, Caio H. T. L. Albuquerque, Leonardo L. dos Santos, Cristiane K. Oliveira, Ivani Malvestiti, Fernando Hallwass, Ricardo L. Longo

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Complexes with lanthanide ions have been extensively studied due to their applications as luminescent, magnetic and catalytic materials as molecular or extended crystals, thin films, glasses, polymeric matrices, ionic liquids, and in solution. NMR chemical shift data in solution have been reported and suggest fluxional structures in a wide range of coordination compounds with rare earth ions. However, the fluxional mechanisms for these compounds are still not established. This structural fluxionality may affect the photophysical, catalytic and magnetic properties in solution. Thus, understanding the structural interconversion mechanisms may aid the design of coordination compounds with, for instance, improved (electro)luminescence, catalytic and magnetic behaviors. The [Eu(btfa)₃bipy] complex, where btfa= 4,4,4-trifluoro-1-phenyl-1,3-butanedionate and bipy= 2,2’-bipiridyl, has a well-defined X-ray crystallographic structure and preliminary 1H NMR data suggested a structural fluxionality. Thus, we have investigated a series of coordination compounds with lanthanide ions [Ln(btfa)₃L], where Ln = La, Eu, Gd or Yb and L= bipy or phen (phen=1,10-phenanthroline) using a combined theoretical-experimental approach. These complexes were synthesized and fully characterized, and detailed NMR measurements were obtained. They were also studied by quantum chemical computational methods (DFT-PBE0). The aim was to determine the relevant factors in the structure of these compounds that favor or not the fluxional behavior. Measurements of the 1H NMR signals at variable temperature in CD₂Cl₂ of the [Eu(btfa)₃L] complexes suggest that these compounds have a fluxional structure, because the crystal structure has non-equivalent btfa ligands that should lead to non-equivalent hydrogen atoms and thus to more signals in the NMR spectra than those obtained at room temperature, where all hydrogen atoms of the btfa ligands are equivalent, and phen ligand has an effective vertical symmetry plane. For the [Eu(btfa)₃bipy] complex, the broadening of the signals at –70°C provides a lower bound for the coalescence temperature, which indicates the energy barriers involved in the structural interconversion mechanisms are quite small. These barriers and, consequently, the coalescence temperature are dependent upon the radii of the lanthanide ion as well as to their paramagnetic effects. The PBE0 calculated structures are in very good agreement with the crystallographic data and, for the [Eu(btfa)₃bipy] complex, this method provided several distinct structures with almost the same energy. However, the energy barrier for structural interconversion via dissociative pathways were found to be quite high and could not explain the experimental observations. Whereas the pseudo-rotation pathways, involving the btfa and bipy ligands, have very small activation barriers, in excellent agreement with the NMR data. The results also showed an increase in the activation barrier along the lanthanide series due to the decrease of the ionic radii and consequent increase of the steric effects. TD-DFT calculations showed a dependence of the ligand donor state energy with different structures of the complex [Eu(btfa)₃phen], which can affect the energy transfer rates and the luminescence. The energy required to promote the structural fluxionality may also enhance the luminescence quenching in solution. These results can aid in the design of more luminescent compounds and more efficient devices.

Keywords: computational chemistry, lanthanide-based compounds, NMR, structural fluxionality

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Authors: Mohammad Jahangeer Warsi

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This is, perhaps, the first linguistic study of Maithili Urdu, a dialect of Urdu language of Indo-Aryan family, spoken by around four million speakers in Darbhanga, Samastipur, Begusarai, Madhubani, and Muzafarpur districts of Bihar. It has the subject–verb–object (SOV) word order and it lacks script and literature. Needless to say, this work is an attempt to document this dialect so that it should contribute to the field of descriptive linguistics. Besides, it is also spoken by majority of Maithili diaspora community. Maithili Urdu does not have its own script or literature, yet it has maintained an oral history of over many centuries. It has contributed to enriching the Maithili, Hindi and Urdu languages and literature very profoundly. Dialects are the contact languages of particular regions, and they have a deep impact on their cultural heritage. Slowly with time, these dialects begin to take shape of languages. The convergence of a dialect into a language is a symbol and pride of the people who speak it. Although, confined to the five districts of northern Bihar, yet highly popular among the natives, it is the primary mode of communication of the local Muslims. The paper will focus on the structure of expressions about Maithili Urdu that include the structure of words, phrases, clauses, and sentences. There are clear differences in linguistic features of Maithili Urdu vis-à-vis Urdu, Maithili and Hindi. Though being a dialect of Urdu, interestingly, there is only one second person pronoun tu and lack of agentive marker –ne. Although being spoken in the vicinity of Hindi, Urdu and Maithili, it undoubtedly has its own linguistic features, of them, verb conjugation is remarkably unique. Because of the oral tradition of this link language, intonation has become significantly prominent. This paper will discuss the morpho-syntactic pattern of Maithili Urdu and will go through a sample text to authenticate the findings.

Keywords: cultural heritage, morpho-syntactic pattern, Maithili Urdu, verb conjugation

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Authors: Chun-Ying Lee, Kun-Hsien Lee, Bor-Wei Wang

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The process of post-supercritical CO₂ electroplating uses the electrolyte solution after being mixed with supercritical CO₂ and released to atmospheric pressure. It utilizes the microbubbles that form when oversaturated CO₂ in the electrolyte returns to gaseous state, which gives the similar effect of pulsed electroplating. Under atmospheric pressure, the CO₂ bubbles gradually diffuse. Therefore, the introduction of ultrasound and/or other agitation can potentially excite the CO₂ microbubbles to achieve an electroplated surface of even higher quality. In this study, during the electroplating process, three different modes of agitation: magnetic stirrer agitation, ultrasonic agitation and a combined mode (magnetic + ultrasonic) were applied, respectively, in order to obtain an optimal surface morphology and mechanical properties for the electroplated Ni coating. It is found that the combined agitation mode at a current density of 40 A/dm² achieved the smallest grain size, lower surface roughness, and produced an electroplated Ni layer that achieved hardness of 320 HV, much higher when compared with conventional method, which were usually in the range of 160 to 300 HV. However, at the same time, the electroplating with combined agitation developed a higher internal stress of 320 MPa due to the lower current efficiency of the process and finer grain in the coating. Moreover, a new control methodology for tailoring the coating’s mechanical property through its thickness was demonstrated by the timely introduction of ultrasonic agitation during the electroplating process with post supercritical CO₂ mixed electrolyte.

Keywords: nickel electroplating, micro-bubbles, supercritical carbon dioxide, ultrasonic agitation

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Authors: Isidro Perez, Maryam Nazari

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Numerous earthquakes, which have taken place across the world, led to catastrophic damage and collapse of structures (e.g., 1971 San Fernando; 1995 Kobe-Japan; and 2010 Chile earthquakes). Engineers are constantly studying methods to moderate the effect this phenomenon has on structures to further reduce damage, costs, and ultimately to provide life safety to occupants. However, there are regions where structures, cities, or water reservoirs are built near fault lines. When an earthquake occurs near the fault lines, they can be categorized as near-field earthquakes. In contrary, a far-field earthquake occurs when the region is further away from the seismic source. A near-field earthquake generally has a higher initial peak resulting in a larger seismic response, when compared to a far-field earthquake ground motion. These larger responses may result in serious consequences in terms of structural damage which can result in a high risk for the public’s safety. Unfortunately, the response of structures subjected to near-field records are not properly reflected in the current building design specifications. For example, in ASCE 7-10, the design response spectrum is mostly based on the far-field design-level earthquakes. This may result in the catastrophic damage of structures that are not properly designed for near-field earthquakes. This research investigates the knowledge that the effect of near-field earthquakes has on the response of structures. To fully examine this topic, a structure was designed following the current seismic building design specifications, e.g. ASCE 7-10 and ACI 318-14, being analytically modeled, utilizing the SAP2000 software. Next, utilizing the FEMA P695 report, several near-field and far-field earthquakes were selected, and the near-field earthquake records were scaled to represent the design-level ground motions. Upon doing this, the prototype structural model, created using SAP2000, was subjected to the scaled ground motions. A Linear Time History Analysis and Pushover analysis were conducted on SAP2000 for evaluation of the structural seismic responses. On average, the structure experienced an 8% and 1% increase in story drift and absolute acceleration, respectively, when subjected to the near-field earthquake ground motions. The pushover analysis was ran to find and aid in properly defining the hinge formation in the structure when conducting the nonlinear time history analysis. A near-field ground motion is characterized by a high-energy pulse, making it unique to other earthquake ground motions. Therefore, pulse extraction methods were used in this research to estimate the maximum response of structures subjected to near-field motions. The results will be utilized in the generation of a design spectrum for the estimation of design forces for buildings subjected to NF ground motions.

Keywords: near-field, pulse, pushover, time-history

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Authors: Hamitri-Guerfi Fatiha, Mekimene Lekhder, Madani Khodir, Youyou Ahcene

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Virgin olive oil is appreciated by consumers, the quality of the oil is regulated by the international olive oil council depends on its chemical composition, so, the correct packing conditions are a prerequisite to preserve oil color, flavor, and nutriments, from production to consumption. The contact of food with various materials of packaging, since the production, until their consumption constitutes one of the essential aspects of food safety (directive 76/833/CEE). In Algeria, plastic bottles, although, they are economic and light are largely used at packaging olive oil but not used in other countries. This is due to migration phenomena that can occur from these materials. Thus, the goal of this work is to examine the physicochemical behavior of the couple packaging plastic-oil during their exposure to three temperatures corresponding to the conditions of storage applied in Algeria. Like, it is difficult to compare blowers of bottles which are heavy engineering, it comes out from this study that the effect of heat, the absorption of water, the constraints of storage of acidity, as well as the composition of oil, the PET bottles showed a remarkable structural instability, this defect of quality was confirmed by the analysis of morphology by electronic scan microscopy. These bottles present a total migration significantly higher than the threshold of acceptance. Moreover, a metal contamination of oil by its packaging was confirmed by the spectroscopy of atomic absorption and a microanalysis. The differences observed between the results of the microanalysis applied and the mechanical characterizations of the various bottles are reported, showing the reality of the container-contents exchanges.

Keywords: interaction, stability, pet, virgin olive oil

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Authors: Joanna Szymanska, Paulina Wawulska-Marek, Jaroslaw Mizera

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Nowadays, the rapid growth of global energy consumption and uncontrolled depletion of natural resources become a serious problem. Shale rocks are the largest and potential global basins containing hydrocarbons, trapped in closed pores of the shale matrix. Regardless of the shales origin, mining conditions are extremely unfavourable due to high reservoir pressure, great depths, increased clay minerals content and limited permeability (nanoDarcy) of the rocks. Taking into consideration such geomechanical barriers, effective extraction of natural gas from shales with plastic zones demands effective operations. Actually, hydraulic fracturing is the most developed technique based on the injection of pressurized fluid into a wellbore, to initiate fractures propagation. However, a rapid drop of pressure after fluid suction to the ground induces a fracture closure and conductivity reduction. In order to minimize this risk, proppants should be applied. They are solid granules transported with hydraulic fluids to locate inside the rock. Proppants act as a prop for the closing fracture, thus gas migration to a borehole is effective. Quartz sands are commonly applied proppants only at shallow deposits (USA). Whereas, ceramic proppants are designed to meet rigorous downhole conditions to intensify output. Ceramic granules predominate with higher mechanical strength, stability in strong acidic environment, spherical shape and homogeneity as well. Quality of ceramic proppants is conditioned by raw materials selection. Aim of this study was to obtain the proppants from aluminosilicates (the kaolinite subgroup) and mix of minerals with a high alumina content. These loamy minerals contain a tubular and platy morphology that improves mechanical properties and reduces their specific weight. Moreover, they are distinguished by well-developed surface area, high porosity, fine particle size, superb dispersion and nontoxic properties - very crucial for particles consolidation into spherical and crush-resistant granules in mechanical granulation process. The aluminosilicates were mixed with water and natural organic binder to improve liquid-bridges and pores formation between particles. Afterward, the green proppants were subjected to sintering at high temperatures. Evaluation of the minerals utility was based on their particle size distribution (laser diffraction study) and thermal stability (thermogravimetry). Scanning Electron Microscopy was useful for morphology and shape identification combined with specific surface area measurement (BET). Chemical composition was verified by Energy Dispersive Spectroscopy and X-ray Fluorescence. Moreover, bulk density and specific weight were measured. Such comprehensive characterization of loamy materials confirmed their favourable impact on the proppants granulation. The sintered granules were analyzed by SEM to verify the surface topography and phase transitions after sintering. Pores distribution was identified by X-Ray Tomography. This method enabled also the simulation of proppants settlement in a fracture, while measurement of bulk density was essential to predict their amount to fill a well. Roundness coefficient was also evaluated, whereas impact on mining environment was identified by turbidity and solubility in acid - to indicate risk of the material decay in a well. The obtained outcomes confirmed a positive influence of the loamy minerals on ceramic proppants properties with respect to the strict norms. This research is perspective for higher quality proppants production with costs reduction.

Keywords: aluminosilicates, ceramic proppants, mechanical granulation, shale gas

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Authors: Homa Torabizadeh, Mohaddeseh Mikani

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Inulinase from Aspergillus niger was covalently immobilized on magnetic nanoparticles (MNPs/Fe₃O₄) covered with soy protein isolate (SPI/Fe₃O₄) functionalized by bovine serum albumin (BSA) nanoparticles. MNPs are promising enzyme carriers because they separate easily under external magnetic fields and have enhanced immobilized enzyme reusability. As MNPs aggregate simply, surface coating strategy was employed. SPI functionalized by BSA was a suitable candidate for nanomagnetite coating due to its superior biocompatibility and hydrophilicity. Fe₃O₄@SPI-BSA nanoparticles were synthesized as a novel carrier with narrow particle size distribution. Step by step fabrication monitoring of Fe₃O₄@SPI-BSA nanoparticles was performed using field emission scanning electron microscopy and dynamic light scattering. The results illustrated that nanomagnetite with the spherical morphology was well monodispersed with the diameter of about 35 nm. The average size of the SPI-BSA nanoparticles was 80 to 90 nm, and their zeta potential was around −34 mV. Finally, the mean diameter of fabricated Fe₃O₄@SPI-BSA NPs was less than 120 nm. Inulinase enzyme from Aspergillus niger was covalently immobilized through gluteraldehyde on Fe₃O₄@SPI-BSA nanoparticles successfully. Fourier transform infrared spectra and field emission scanning electron microscopy images provided sufficient proof for the enzyme immobilization on the nanoparticles with 80% enzyme loading.

Keywords: high fructose syrup, inulinase immobilization, functionalized magnetic nanoparticles, soy protein isolate

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Authors: Muhammad L. A. Dwiyoga

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The condition of a spatial land in the industrial park needs special attention to be studied more deeply. Geoplanology modeling can help arrange area according to his ability. This research method is to perform the analysis of remote sensing, Geographic Information System, and more comprehensive analysis to determine geological characteristics and the ability to land on the area of research and its relation to the geological disaster. Cilegon is part of Banten province located in western Java, and the direction of the north is the Strait of Borneo. While the southern part is bordering the Indian Ocean. Morphology study area is located in the highlands to low. In the highlands of identified potential landslide prone, whereas in low-lying areas of potential flooding. Moreover, in the study area has the potential prone to earthquakes, this is due to the proximity of enough research to Mount Krakatau and Subdcution Zone. From the results of this study show that the study area has a susceptibility to landslides located around the District Waringinkurung. While the region as a potential flood areas in the District of Cilegon and surrounding areas. Based on the seismic data, this area includes zones with a range of magnitude 1.5 to 5.5 magnitude at a depth of 1 to 60 Km. As for the ability of its territory, based on the analyzes and studies carried out the need for renewal of the map Spatial Plan that has been made, considering the development of a fairly rapid Cilegon area.

Keywords: geoplanology, spatial plan, geological hazard, cilegon, Indonesia

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Authors: Rabih Al-Kaysi

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When quasi-stable solutions of 9-methylanthracene (pi-electron donor, 0.0005 M) and 1,2,4,5-Tetracyanobenzene (pi-electron acceptor, 0.0005 M) in aqueous sodium dodecyl sulfate (SDS, 0.025 M) were gently mixed, uniform-shaped rectangular charge-transfer nanocrystals precipitated out. These red colored charge-transfer (CT) crystals were composed of a 1:1-mole ratio of acceptor/ donor and are highly insoluble in water/SDS solution. The rectangular crystals morphology is semi hollow with symmetrical twin pockets reminiscent of nanocapsules. For a typical crop of nanocapsules, the dimensions are 21 x 6 x 0.5 microns with an approximate hollow volume of 1.5 x 105 nm3. By varying the concentration of aqueous SDS, mixing duration and incubation temperature, we can control the size and volume of the nanocapsules. The initial number of CT seed nanoparticles, formed by mixing the D and A solutions, determined the number and dimensions of the obtained nanocapsules formed after several hours of incubation under still conditions. Prolonged mixing of the donor and acceptor solutions resulted in plenty of initial seeds hence smaller nanocapsules. Short mixing times yields less seed formation and larger micron-sized capsules. The addition of Doxorubicin in situ with the quasi-stable solutions while mixing leads to the formation of CT nanocapsules with Doxorubicin sealed inside. The Doxorubicin can be liberated from the nanocapsules by cracking them using ultrasonication. This method can be extended to other binary CT complex crystals as well.

Keywords: charge-transfer, nanocapsules, nanocrystals, doxorubicin

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Authors: Ueda Honoka, Yasuo Hasegawa, Fumihiro Nishimura, Jae-Ho Kim, Susumu Yonezawa

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Aqueous peroxotitanium acid solution prepared from the TiO₂ fluorinated by F₂ gas was used for the TiO₂ coating on glass fibrous filters in this study. The coating of TiO₂ on the surface of glass fibers was carried out at 120℃ and for 15 min ~ 24 h with aqueous peroxotitanium acid solution using a hydrothermal synthesis autoclave reactor. The morphology TiO₂ coating layer was largely dependent on the reaction time, as shown in the results of scanning electron microscopy and energy dispersive X-ray spectroscopy. Increasing the reaction times, the TiO₂ layer on the glass expanded uniformly. Moreover, the surface fluorination of glass fibers can promote the formation of the TiO₂ layer on the surface. The photocatalytic activity of prepared titania-coated glass fibrous filters was investigated by both the degradation test of methylene blue (MB) and the decomposition test of gaseous acetaldehyde. The MB decomposition ratio with fluorinated samples was about 95% for 30 min of UV irradiation time, and it was much higher than that (70%) with the untreated thing. The decomposition ratio (50%) of gaseous acetaldehyde with fluorinated samples was also higher than that (30%) with the untreated thing. Consequently, photocatalytic activity is enhanced by surface fluorination.

Keywords: aqueous peroxotitanium acid solution, titania-coated glass fibrous filters, photocatalytic activity, surface fluorination

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Authors: Fouad M. Bendimerad, Jerome B. Zayas, Michael Adrian T. Padilla

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With the increasing scale of severity and frequency of disasters worldwide, the performance of governance systems for disaster risk reduction and management in many countries are being put to the test. In the Philippines, the Disaster Risk Reduction and Management (DRRM) Act of 2010 (Republic Act 10121 or RA 10121) as the framework for disaster risk reduction and management was tested when Super Typhoon Haiyan hit the eastern provinces of the Philippines in November 2013. Typhoon Haiyan is considered to be the strongest recorded typhoon in history to make landfall with winds exceeding 252 km/hr. In assessing the performance of RA 10121 the authors conducted document reviews of related policies, plans, programs, and key interviews and focus groups with representatives of 21 national government departments, two (2) local government units, six (6) private sector and civil society organizations, and five (5) development agencies. Our analysis will argue that enhancements are needed in RA 10121 in order to meet the challenges of large-scale disasters. The current structure where government agencies and departments organize along DRRM thematic areas such response and relief, preparedness, prevention and mitigation, and recovery and response proved to be inefficient in coordinating response and recovery and in mobilizing resources on the ground. However, experience from various disasters has shown the Philippine government’s tendency to organize major recovery programs along development sectors such as infrastructure, livelihood, shelter, and social services, which is consistent with the concept of DRM mainstreaming. We will argue that this sectoral approach is more effective than the thematic approach to DRRM. The council-type arrangement for coordination has also been rendered inoperable by Typhoon Haiyan because the agency responsible for coordination does not have decision-making authority to mobilize action and resources of other agencies which are members of the council. Resources have been devolved to agencies responsible for each thematic area and there is no clear command and direction structure for decision-making. However, experience also shows that the Philippine government has appointed ad-hoc bodies with authority over other agencies to coordinate and mobilize action and resources in recovering from large-scale disasters. We will argue that this approach be institutionalized within the government structure to enable a more efficient and effective disaster risk reduction and management system.

Keywords: risk reduction and management, recovery, governance, typhoon haiyan response and recovery

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Authors: Supakij Saisopon

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The process of economic development incurs spatial transformation. This spatial alternation also causes environmental impacts, leading to higher pollution. In the case of Thailand, there is still a lack of price-endogenous quantitative analysis incorporating relationships among economic growth, land-use change, and environmental impact. Therefore, this paper aimed at developing the Computable General Equilibrium (CGE) model with the capability of stimulating such mutual effects. The developed CGE model has also incorporated the nested constant elasticity of transformation (CET) structure that describes the spatial redistribution mechanism between agricultural land and urban area. The simulation results showed that the 1% decrease in the availability of agricultural land lowers the value-added of agricultural by 0.036%. Similarly, the 1% reduction of availability of urban areas can decrease the value-added of manufacturing and service sectors by 0.05% and 0.047%, respectively. Moreover, the outcomes indicate that the increasing farming and urban areas induce higher volumes of solid waste, wastewater, and air pollution. Specifically, the 1% increase in the urban area can increase pollution as follows: (1) the solid waste increase by 0.049%, (2) water pollution ̶ indicated by biochemical oxygen demand (BOD) value ̶ increase by 0.051% and (3) air pollution ̶ indicated by the volumes of CO₂, N₂O, NOₓ, CH₄, and SO₂ ̶ increase within the range of 0.045%–0.051%. With the simulation for exploring the sustainable development path, a 1% increase in agricultural land use efficiency leads to the shrinking demand for agricultural land. But this is not happening in urban, a 1% scale increase in urban utilization results in still increasing demand for land. Therefore, advanced clean production technology is necessary to align the increasing land-use efficiency with the lowered pollution density.

Keywords: CGE model, CET structure, environmental impact, land use

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Authors: Rifilwe Victor Modiba, Stefan Hendric Foord

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Alien invasive plants (IAP’s) have considerable negative impacts on freshwater habitats and South Africa has implemented an innovative Work for Water (WfW) programme for the systematic removal of these plants aimed at, amongst other objectives, restoring biodiversity and ecosystem services in these threatened habitats. These restoration processes are expensive and have to be evidence-based. In this study in-stream macroinvertebrate and adult Odonata assemblages were used as indicators of restoration success by quantifying the response of biodiversity metrics for these two groups to the removal of IAP’s in a strategic water resource of South Africa that is extensively invaded by invasive alien plants (IAP’s). The study consisted of a replicated design that included 45 sampling units, viz. 15 invaded, 15 uninvaded and 15 cleared sites stratified across the upper reaches of six sub-catchments of the Luvuvhu river catchment, Limpopo Province. Cleared sites were only considered if they received at least two WfW treatments in the last 3 years. The Benthic macroinvertebrate and adult Odonate assemblages in each of these sampling were surveyed from between November and March, 2013/2014 and 2014/2015 respectively. Generalized Linear Models (GLM) with a log link function and Poisson error distribution were done for metrics (invaded, cleared, and uninvaded) whose residuals were not normally distributed or had unequal variance and for abundance. RDA was done for EPTO genera (Ephemeroptera, Plecoptera, Trichoptera and Odonata) and adult Odonata species abundance. GLM was done to for the abundance of Genera and Odonates that had the association with the RDA environmental factors. Sixty four benthic macroinvertebrate families, 57 EPTO genera, and 45 adult Odonata species were recorded across all 45 sampling units. There was no significant difference between the SASS5 total score, ASPT, and family richness of the three invasion classes. Although clearing only had a weak positive effect on the adult Odonate species richness it had a positive impact on DBI scores. These differences were mainly the result of significantly larger DBI scores in the cleared sites as compared to the invaded sites. Results suggest that water quality is positively impacted by repeated clearing pointing to the importance of follow up procedures after initial clearing. Adult Odonate diversity as measured by richness, endemicity, threat and distribution respond positively to all forms of the clearing. The clearing had a significant impact on Odonate assemblage structure but did not affect EPTO structure. Variation partitioning showed that 21.8% of the variation in EPTO assemblage can be explained by spatial and environmental variables, 16% of the variation in Odonate structure was explained by spatial and environmental variables. The response of the diversity metrics to clearing increased in significance at finer taxonomic resolutions, particularly of adult Odonates whose metrics significantly improved with clearing and whose structure responded to both invasion and clearing. The study recommends the use of DBI for surveying river health when hydraulic biotopes are poor.

Keywords: DBI, evidence-based conservation, EPTO, macroinvetebrates

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Authors: Rudra Vaghela, P. K. Kulkarni

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The aim of the present research was to develop oral Amphotericin B (AmB) nanocrystals (Nc) grafted with suitable ligand in order to enhance drug transport across the intestinal epithelial barrier and subsequently, active uptake by macrophages. AmB Nc were prepared by liquid anti-solvent precipitation technique (LAS). Poloxamer 188 was used to stabilize the prepared AmB Nc and grafted with mannose for actively targeting M cells in Peyer’s patches. To prevent shedding of the stabilizer and ligand, N,N’-Dicyclohexylcarbodiimide (DCC) was used as a cross-linker. The prepared AmB Nc were characterized for particle size, PDI, zeta potential, X-ray diffraction (XRD) and surface morphology using scanning electron microscope (SEM) and evaluated for drug content, in vitro drug release and cell uptake studies using caco-2 cells. The particle size of stabilized AmB Nc grafted with WGA was in the range of 287-417 nm with negative zeta potential between -18 to -25 mV. XRD studies revealed crystalline nature of AmB Nc. SEM studies revealed that ungrafted AmB Nc were irregular in shape with rough surface whereas, grafted AmB Nc were found to be rod-shaped with smooth surface. In vitro drug release of AmB Nc was found to be 86% at the end of one hour. Cellular studies revealed higher invasion and uptake of AmB Nc towards caco-2 cell membrane when compared to ungrafted AmB Nc. Our findings emphasize scope on developing oral delivery system for passively targeting M cells in Peyer’s patches.

Keywords: leishmaniasis, amphotericin b nanocrystals, macrophage targeting, LAS technique

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Authors: Alvaro Ramírez, Martín Muñoz-Morales, Ester López- Fernández, Javier Llanos, C. Ania

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Carbon blacks are value-added materials typically produced through the incomplete combustion or thermal decomposition of hydrocarbons. Traditionally, they have been used as catalysts in many different applications, but in the last decade, their potential in green chemistry has gained significant attention. Among them, the electrochemical production of H₂O₂ has attracted interest because of their properties as high oxidant capacity or their industrial interest as a bleaching agent. Carbon blacks are commonly used in this application in a catalytic ink that is drop-casted on supporting electrodes and acts as catalysts for the electrochemical production of H₂O₂ through oxygen reduction reaction (ORR). However, the different structural and electrochemical behaviors of each type of carbon black influence their applications. In this line, the term ‘carbon black’, has to be considered as a generic name that does not guarantee any physicochemical properties if any further description is mentioned. In fact, different specific surface area (SSA), surface functional groups, porous structure, and electro catalysts effect seem very important for electrochemical applications, and considerable differences were found during the analysis of four types of carbon blacks. Thus, the aim of this work is to evaluate the influence of SSA, porous structure, oxygen functional groups, and structural defects to differentiate among these carbon blacks (e.g. Vulcan XC72, Superior Graphite Co, Printex XE2, and Prolabo) for H₂O₂ production via ORR, using carbon paper as electrode support with improved selectivity and efficiency. Results indicate that the number and size of pores, along with surface functional groups, are key parameters that significantly affect the overall process efficiency.

Keywords: carbon blacks, oxygen reduction reaction, hydrogen peroxide, porosity, surface functional groups

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Authors: Saeed Poormoaied, Zumbul Atan

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Emergency shipments provide a powerful mechanism to alleviate the risk of imminent stock-outs and can result in substantial benefits in an inventory system. Customer satisfaction and high service level are immediate consequences of utilizing emergency shipments. In this paper, we consider a single-echelon periodic review inventory system consisting of a single local warehouse, being replenished from a central warehouse with ample capacity in an infinite horizon setting. Since the structure of the optimal policy appears to be complicated, we analyze this problem under an order-up-to-S inventory control policy framework, the (S, T) policy, with the emergency shipment consideration. In each period of the periodic review policy, there is a single opportunity at any point of time for the emergency shipment so that in case of stock-outs, an emergency shipment is requested. The goal is to determine the timing and amount of the emergency shipment during a period (emergency shipment policy) as well as the base stock periodic review policy parameters (replenishment policy). We show that how taking advantage of having an emergency shipment during periods improves the performance of the classical (S, T) policy, especially when fixed and unit emergency shipment costs are small. Investigating the structure of the objective function, we develop an exact algorithm for finding the optimal solution. We also provide a heuristic and an approximation algorithm for the periodic review inventory system problem. The experimental analyses indicate that the heuristic algorithm is computationally more efficient than the approximation algorithm, but in terms of the solution efficiency, the approximation algorithm performs very well. We achieve up to 13% cost savings in the (S, T) policy if we apply the proposed emergency shipment policy. Moreover, our computational results reveal that the approximated solution is often within 0.21% of the globally optimal solution.

Keywords: emergency shipment, inventory, periodic review policy, approximation algorithm.

Procedia PDF Downloads 125

Authors: Satyajit Kalita

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Assam from an early period has gone through various religious transformations and has witnessed its impact in different period. One of such epoch is the epoch of Srimanta Shankardeva. Srimanta Shankareva is regarded, as the greatest religious preacher and social reformer in the history of Assam. It was Shankardeva, who brought the faith of vaisnavite movement that prevailed in other parts of India. Before and during his time, the people of Assam were followers of Sakta worship, the worshipping of different gods and goddesses. People worshiped idols and offered sacrifices. Srimanta Shankardeva under the faith neo-vaishnavism and propagated the Eka-Saran-Naam-Dharm, through which spread the splendor of one and only Lord Vishnu or Krishna and abolished offering sacrifices. With the help of Eka-Saran-Naam-Dharma, Srimanta Shankardeva tries to vanish the superstitious beliefs and irrational practices of Assamese society. The NeoVaishnavite faith developed a democratic outlook which permeates the entire teachings and practices in Assamese people. His contributions not only made the foundations of Assamese literature, culture, and social structure but also established the super structures the upon. It is understood that all contributions of Srimanta Shankardeva bear his marks distinctively. Religion is said to be biggest and the most influential aspect in bringing about change in the society. In Assam, with the essence of neo-vaishnavism by Shankardeva and the emergence of the Eka-Saran-Naam-Dharma came into a huge Change to the region. The movement of religion brought about a social mobility to all sections of society. This paper is a mere initiative to look into the organizational structure of Srimanta Shankardeva Sangha and its maintenance of the ideology and principles without failure. It is aimed to examine the assimilation of different groups and communities of people under the fold of Srimanta Shankardeva Sangha.

Keywords: Neo-Vaishnavism, Srimanta Shankardeva, Srimanta Shankardeva Shangha, Eka-Saran-Naam-Dharma

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Authors: Magarò Floriana, Zinno Raffaele

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Since 2009, with the coming into force of the January 14, 2008 Ministerial Decree "New technical standards for construction", and the explanatory ministerial circular N°.617 of February 2, 2009, the question of seismic hazard and the design of seismic-resistant structures in Italy has acquired increasing importance. One of the most discussed aspects in recent Italian and international scientific literature concerns the dynamic interaction between land and structure, and the effects which dynamic coupling may have on individual buildings. In effect, from systems dynamics, it is well known that resonance can have catastrophic effects on a stimulated system, leading to a response that is not compatible with the previsions in the design phase. The method used in this study to estimate the frequency of oscillation of the structure is as follows: the analysis of HVSR (Horizontal to Vertical Spectral Ratio) relations. This allows for evaluation of very simple oscillation frequencies for land and structures. The tool used for data acquisition is an experimental digital tromograph. This is an engineered development of the experimental Languamply RE 4500 tromograph, equipped with an engineered amplification circuit and improved electronically using extremely small electronic components (size of each individual amplifier 16 x 26 mm). This tromograph is a modular system, completely "free" and "open", designed to interface Windows, Linux, OSX and Android with the outside world. It an amplifier designed to carry out microtremor measurements, yet which will also be useful for seismological and seismic measurements in general. The development of single amplifiers of small dimension allows for a very clean signal since being able to position it a few centimetres from the geophone eliminates cable “antenna” phenomena, which is a necessary characteristic in seeking to have signals which are clean at the very low voltages to be measured.

Keywords: microtremor, HVSR, tromograph, structural engineering

Procedia PDF Downloads 395

Authors: J. E. Oti, J. M. Kinuthia, R. Robinson, P. Davies

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This work reports the potential of using Palm Kernel (PK) ash and shell as a partial substitute for Portland Cement (PC) and coarse aggregate in the development of mortar and concrete. PK ash and shell are agro-waste materials from palm oil mills, the disposal of PK ash and shell is an environmental problem of concern. The PK ash has pozzolanic properties that enables it as a partial replacement for cement and also plays an important role in the strength and durability of concrete, its use in concrete will alleviate the increasing challenges of scarcity and high cost of cement. In order to investigate the PC replacement potential of PK ash, three types of PK ash were produced at varying temperature (350-750 degrees) and they were used to replace up to 50% PC. The PK shell was used to replace up to 100% coarse aggregate in order to study its aggregate replacement potential. The testing programme included material characterisation, the determination of compressive strength, tensile splitting strength and chemical durability in aggressive sulfate-bearing exposure conditions. The 90 day compressive results showed a significant strength gain (up to 26.2 N/mm2). The Portland cement and conventional coarse aggregate has significantly higher influence in the strength gain compared to the equivalent PK ash and PK shell. The chemical durability results demonstrated that after a prolonged period of exposure, significant strength losses in all the concretes were observed. This phenomenon is explained, due to lower change in concrete morphology and inhibition of reaction species and the final disruption of the aggregate cement paste matrix.

Keywords: sustainability, concrete, mortar, palm kernel shell, compressive strength, consistency

Procedia PDF Downloads 376

Authors: Merve Sagiroglu

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The earthquake-resistant steel structure design is required taking into account the behavior of beam-column connections besides the basic properties of the structure such as material and geometry. Beam-column connections play an important role in the behavior of frame systems. Taking into account the behaviour of connection in analysis and design of steel frames is important due to presenting the actual behavior of frames. So, the behavior of the connections should be well known. The most important force which transmitted by connections in the structural system is the moment. The rotational deformation is customarily expressed as a function of the moment in the connection. So, the moment-rotation curves are the best expression of behaviour of the beam-to-column connections. The designed connections form various moment-rotation curves according to the elements of connection and the shape of placement. The only way to achieve this curve is with real-scale experiments. The experiments of some connections have been carried out partially and are formed in the databank. It has been formed the models using this databank to express the behavior of connection. In this study, theoretical studies have been carried out to model a real behavior of the top and seat angles connections with angles. Two stiffeners in the top and seat angle to increase the stiffness of the connection, and two stiffeners in the beam web to prevent local buckling are used in this beam-to-column connection. Mathematical models have been performed using the database of the beam-to-column connection experiments previously by authors. Using the data of the tests, it has been aimed that analytical expressions have been developed to obtain the moment-rotation curve for the connection details whose test data are not available. The connection has been dimensioned in various shapes and the effect of the dimensions of the connection elements on the behavior has been examined.

Keywords: top and seat angle connection, stiffener, moment-rotation curves, analytical study

Procedia PDF Downloads 165

Authors: Mohamed ElMasry, Ahmad Ragheb, Tareq AbdelAziz, Mohamed Ghazy

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Choosing the suitable infrastructure system is becoming more challenging with the increase in demand for heavier structures contemporarily. This is the case where piled raft foundations have been widely used around the world to support heavy structures without extensive settlement. In the latter system, piles are rigidly connected to the raft, and most of the load goes to the soil layer on which the piles are bearing. In spite of that, when soil profiles contain thicker soft clay layers near the surface, or at relatively shallow depths, it is unfavorable to use the rigid piled raft foundation system. Consequently, the disconnected piled raft system was introduced as an alternative approach for the rigidly connected system. In this system, piles are disconnected from the raft using a cushion of soil, mostly of a granular interlayer. The cushion is used to redistribute the stresses among the piles and the subsoil. Piles are also used to stiffen the subsoil, and by this way reduce the settlement without being rigidly connected to the raft. However, the seismic loading effect on such disconnected foundation systems remains a problem, since the soil profiles may include thick clay layers which raise risks of amplification of the dynamic earthquake loads. In this paper, the effects of seismic behavior on the connected and disconnected piled raft systems are studied through a numerical model using Midas GTS NX Software. The study concerns the soil-structure interaction and the expected behavior of the systems. Advantages and disadvantages of each foundation approach are studied, and a comparison between the results are presented to show the effects of using disconnected piled raft systems in highly seismic zones. This was done by showing the excitation amplification in each of the foundation systems.

Keywords: soil-structure interaction, disconnected piled-raft, risks, seismic zones

Procedia PDF Downloads 251

Authors: M. Bahari Mehrabani, Hua-Peng Chen

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Management and maintenance of coastal defence structures during the expected life cycle have become a real challenge for decision makers and engineers. Accurate evaluation of the current condition and future performance of flood defence structures is essential for effective practical maintenance strategies on the basis of available field inspection data. Moreover, as coastal defence structures age, it becomes more challenging to implement maintenance and management plans to avoid structural failure. Therefore, condition inspection data are essential for assessing damage and forecasting deterioration of ageing flood defence structures in order to keep the structures in an acceptable condition. The inspection data for flood defence structures are often collected using discrete visual condition rating schemes. In order to evaluate future condition of the structure, a probabilistic deterioration model needs to be utilised. However, existing deterioration models may not provide a reliable prediction of performance deterioration for a long period due to uncertainties. To tackle the limitation, a time-dependent condition-based model associated with a transition probability needs to be developed on the basis of condition grade scheme for flood defences. This paper presents a probabilistic method for predicting future performance deterioration of coastal flood defence structures based on condition grading inspection data and deterioration curves estimated by expert judgement. In condition-based deterioration modelling, the main task is to estimate transition probability matrices. The deterioration process of the structure related to the transition states is modelled according to Markov chain process, and a reliability-based approach is used to estimate the probability of structural failure. Visual inspection data according to the United Kingdom Condition Assessment Manual are used to obtain the initial condition grade curve of the coastal flood defences. The initial curves then modified in order to develop transition probabilities through non-linear regression based optimisation algorithms. The Monte Carlo simulations are then used to evaluate the future performance of the structure on the basis of the estimated transition probabilities. Finally, a case study is given to demonstrate the applicability of the proposed method under no-maintenance and medium-maintenance scenarios. Results show that the proposed method can provide an effective predictive model for various situations in terms of available condition grading data. The proposed model also provides useful information on time-dependent probability of failure in coastal flood defences.

Keywords: condition grading, flood defense, performance assessment, stochastic deterioration modelling

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Authors: Cheng Yang Kwa, Yoke Rung Wong

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Laminated composite materials are widely employed in automotive, aerospace, and other industries. These materials provide distinct benefits due to their high specific strength, high specific modulus, and ability to be customized for a specific function. However, delamination of laminated composite materials is one of the main defects which can occur during manufacturing, regular operations, or maintenance. Delamination can bring about considerable internal damage, unobservable by visual check, that causes significant loss in strength and stability, leading to composite structure catastrophic failure. Structural health monitoring (SHM) is known to be the automated method for monitoring and evaluating the condition of a monitored object. There are several ways to conduct SHM in aerospace. One of the effective methods is to monitor the natural frequency shift of structure due to the presence of defect. This study investigated the mechanical resonance frequency shift of a multi-layer composite cantilever beam due to interlaminar delamination. ANSYS Workbench® was used to create a 4-plies laminated composite cantilever finite element model with [90/0]s fiber setting. Epoxy Carbon UD (230GPA) Prepreg was chosen, and the thickness was 2.5mm for each ply. The natural frequencies of the finite element model with various degree of delamination were simulated based on modal analysis and then validated by using literature. It was shown that the model without delamination had natural frequency of 40.412 Hz, which was 1.55% different from the calculated result (41.050 Hz). Thereafter, the various degree of delamination was mimicked by changing the frictional conditions at the middle ply-to-ply interface. The results suggested that delamination in the laminated composite cantilever induced a change in its stiffness which alters its mechanical resonance frequency.

Keywords: structural health monitoring, NDT, cantilever, laminate

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Authors: M. Yousefi, N. Nasirzadeh

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In this paper, dynamic comparator structure employing two methods for power consumption reduction with applications in low-power high-speed analog-to-digital converters have been presented. The proposed comparator has low consumption thanks to power reduction methods. They have the ability for offset adjustment. The comparator consumes 14.3 μW at 100 MHz which is equal to 11.8 fJ. The comparator has been designed and simulated in 180 nm CMOS. Layouts occupy 210 μm².

Keywords: efficiency, comparator, power, low

Procedia PDF Downloads 338

Authors: Friday Godwin Okibe, Elaoyi David Paul, Oladayo Thomas Ojekunle

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In this study, Nitrogen and Phosphorous co-doped Zinc Oxide (NPZ) was prepared through a solvent-free reaction. The NPZ was characterized by Scanning Electron Microscopy (SEM) and Fourier Transform Infrared (FTIR) spectroscopy. The photocatalytic activity of the catalyst was investigated by monitoring the degradation of para-nitrophenol (PNP) under visible light irradiation and the process was optimized using factorial design of experiment. The factors investigated were initial concentration of para-nitrophenol, catalyst loading, pH and irradiation time. The characterization results revealed a successful doping of ZnO by nitrogen and phosphorus and an improvement in the surface morphology of the catalyst. The photo-catalyst exhibited improved photocatalytic activity under visible light by 73.8%. The statistical analysis of the optimization result showed that the model terms were significant at 95% confidence level. Interactions plots revealed that irradiation time was the most significant factor affecting the degradation process. The cube plots of the interactions of the variables showed that an optimum degradation efficiency of 66.9% was achieved at 10mg/L initial PNP concentration, 0.5g catalyst loading, pH 7 and 150 minutes irradiation time.

Keywords: nitrogen and phosphorous co-doped Zno, p-nitrophenol, photocatalytic degradation, optimization, factorial design of experimental

Procedia PDF Downloads 510

Authors: Emmanuel Nikiema

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This paper examines article incorporation in Mauritian Creole, a French Lexifier Creole which exhibits three forms of article incorporation as illustrated in (1-3). While various analyses of article incorporation have been proposed in the literature, fewer studies have explored the motivation of this widespread phenomenon in Mauritian Creole (MC) as opposed to other French Lexifier Creoles spoken in the Caribbean. For example, Mauritian Creole exhibits 4 times more CV incorporation than Haitian Creole, and 40 times more than Reunion Creole. (1) Consonantal type (C): loraz ‘thunder storm’, lete ‘summer’, zwazo ‘bird’, nide ‘idea’. (2) Syllabic type (CV): lapo ‘skin’, liku ‘neck’, ledo ‘back’, leker ‘heart’, diber ‘butter’. (3) Bi-consonantal (CVC): delo ‘water’, dizef ‘egg’, lizye ‘eye’, dilwil ‘oil’. The goal of this study is twofold: 1) uncover the rules governing the three types of article incorporation in MC, and 2) account for its remarkable occurrence in MC as opposed to its quasi-absence in Reunion Creole. We have collected a corpus of over 700 cases and organized it into three categories (C; CV and CVC). For example, there are 471 examples of CV incorporation in MC against 112 in Haitian Creole and only 12 in Reunion Creole. Two questions can be raised: 1) what is the motivation and distribution of the three types of incorporation in MC, and 2) how can one account for the high volume of incorporation in MC as opposed to its quasi-absence in Reunion Creole? We suggest that article incorporation in MC is related to the structure of nouns in Bantou languages. While previous authors have largely used population settlement data in the colonies during the Creole formation period to justify their analyses, we propose an account based on the syntactic structure of Bantou nouns. This analysis will shed light on the contribution of African languages to the formation of MC, and on to why MC has exhibited more article incorporation cases than any other French Lexifier Creole.

Keywords: article incorporation, creole languages, description, phonology

Procedia PDF Downloads 100

Authors: Soma Banerjee, Aamen Talukdar, Argha Mandal, Dipankar Chaudhuri

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Japanese Encephalitis is a major infectious disease with nearly half the world’s population living in areas where it is prevalent. Currently, treatment for it involves only supportive care and symptom management through vaccination. Due to the lack of antiviral drugs against Japanese Encephalitis Virus (JEV), the quest for such agents remains a priority. For these reasons, simulation studies of drug targets against JEV are important. Towards this purpose, docking experiments of the kinase inhibitors were done against the chosen target NS3 helicase as it is a nucleoside binding protein. Previous efforts regarding computational drug design against JEV revealed some lead molecules by virtual screening using public domain software. To be more specific and accurate regarding finding leads, in this study a proprietary software Schrödinger-GLIDE has been used. Druggability of the pockets in the NS3 helicase crystal structure was first calculated by SITEMAP. Then the sites were screened according to compatibility with ATP. The site which is most compatible with ATP was selected as target. Virtual screening was performed by acquiring ligands from databases: KinaseSARfari, KinaseKnowledgebase and Published inhibitor Set using GLIDE. The 25 ligands with best docking scores from each database were re-docked in XP mode. Protein structure alignment of NS3 was performed using VAST against MMDB, and similar human proteins were docked to all the best scoring ligands. The low scoring ligands were chosen for further studies and the high scoring ligands were screened. Seventy-three ligands were listed as the best scoring ones after performing HTVS. Protein structure alignment of NS3 revealed 3 human proteins with RMSD values lesser than 2Å. Docking results with these three proteins revealed the inhibitors that can interfere and inhibit human proteins. Those inhibitors were screened. Among the ones left, those with docking scores worse than a threshold value were also removed to get the final hits. Analysis of the docked complexes through 2D interaction diagrams revealed the amino acid residues that are essential for ligand binding within the active site. Interaction analysis will help to find a strongly interacting scaffold among the hits. This experiment yielded 21 hits with the best docking scores which could be investigated further for their drug like properties. Aside from getting suitable leads, specific NS3 helicase-inhibitor interactions were identified. Selection of Target modification strategies complementing docking methodologies which can result in choosing better lead compounds are in progress. Those enhanced leads can lead to better in vitro testing.

Keywords: antivirals, docking, glide, high-throughput virtual screening, Japanese encephalitis, ns3 helicase

Procedia PDF Downloads 213