Search results for: phase formation

Authors: Abbasali Abouei Mehrizi, Hao Wang

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The thin film region is so important in heat transfer process due to its low thermal resistance. On the other hand, the dynamic contact angle is crucial boundary condition in numerical simulations. While different modeling contains different assumption of the microscopic contact angle, none of them has experimental evidence for their assumption, and the contact line movement mechanism still remains vague. The experimental investigation in complete wetting is more popular than partial wetting, especially in nanoscale resolution when there is sharp variation in thin film profile in partial wetting. In the present study, an experimental investigation of water film morphology near the triple phase contact line during the condensation is performed. The state-of-the-art tapping-mode atomic force microscopy (TM-AFM) was used to get the high-resolution film profile goes down to 2 nm from the contact line. The droplet was put in saturated chamber. The pristine silicon wafer was used as a smooth substrate. The substrate was heated by PI film heater. So the chamber would be over saturated by droplet evaporation. By turning off the heater, water vapor gradually started condensing on the droplet and the droplet advanced. The advancing speed was less than 20 nm/s. The dominant results indicate that in contrast to nonvolatile liquid, the film profile goes down straightly to the surface till 2 nm from the substrate. However, small bending has been observed below 20 nm, occasionally. So, it can be claimed that for the low condensation rate the microscopic contact angle equals to the optically detectable macroscopic contact angle. This result can be used to simplify the heat transfer modeling in partial wetting. The experimental result of the equality of microscopic and macroscopic contact angle can be used as a solid evidence for using this boundary condition in numerical simulation.

Keywords: advancing, condensation, microscopic contact angle, partial wetting

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Authors: Elaf Ahmed, Shahid Rasul, Ohoud Alharbi, Peng Wang

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Ultra-Small Nanoparticles of metals (USNPs) have attracted the attention from the perspective of both basic and developmental science in a wide range of fields. These NPs exhibit electrical, optical, magnetic, and catalytic phenomena. In addition, they are considered effective catalysts because of their enormously large surface area. Many chemical methods of synthesising USNPs are reported. However, the drawback of these methods is the use of different capping agents and ligands in the process of the production such as Polyvinylpyrrolidone, Thiol and Ethylene Glycol. In this research ultra-small nanoparticles of gold, palladium and platinum metal have been successfully produced using electrochemically active biofilm (EAB) after optimising the pH of the media. The production of ultra-small nanoparticles has been conducted in a reactor using a simple two steps method. Initially biofilm was grown on the surface of a carbon paper for 7 days using Shewanella Loihica bacteria. Then, biofilm was employed to synthesise platinum, palladium and gold nanoparticles in water using sodium lactate as electron donor without using any toxic chemicals at mild operating conditions. Electrochemically active biofilm oxidise the electron donor and produces electrons in the solution. Since these electrons are a strong reducing agent, they can reduce metal precursors quite effectively and quickly. The As-synthesized ultra-small nanoparticles have a size range between (2-7nm) and showed excellent catalytic activity on the degradation of methyl orange. The growth of metal USNPs is strongly related to the condition of the EAB. Where using low pH for the synthesis was not successful due to the fact that it might affect and destroy the bacterial cells. However, increasing the pH to 7 and 9, led to the successful formation of USNPs. By changing the pH value, we noticed a change in the size range of the produced NPs. The EAB seems to act as a Nano factory for the synthesis of metal nanoparticles by offering a green, sustainable and toxic free synthetic route without the use of any capping agents or ligands and depending only on their respiration pathway.

Keywords: electrochemically active biofilm, electron donor, shewanella loihica, ultra-small nanoparticles

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Authors: Alireza Rafieerad, Bushroa Abd Razak, Bahman Nasiri Tabrizi, Jamunarani Vadivelu

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Recently, reports on the fabrication of nanotubular arrays have generated considerable scientific interest, owing to the broad range of applications of the oxide nanotubes in solar cells, orthopedic and dental implants, photocatalytic devices as well as lithium-ion batteries. A more attractive approach for the fabrication of oxide nanotubes with controllable morphology is the electrochemical anodization of substrate in a fluoride-containing electrolyte. Consequently, titanium dioxide nanotubes (TiO2 NTs) have been highly considered as an applicable material particularly in the district of artificial implants. In addition, regarding long-term efficacy and reasons of failing and infection after surgery of currently used dental implants required to enhance the cytocompatibility properties of Ti-based bone-like tissue. As well, graphene oxide (GO) with relevant biocompatibility features in tissue sites, osseointegration and drug delivery functionalization was fully understood. Besides, the boasting antibacterial ability of silver (Ag) remarkably provided for implantable devices without infection symptoms. Here, surface modification of Ti–6Al–7Nb implants (Ti67IMP) by the development of Ag/GO co-decorated TiO2 NTs was examined. Initially, the anodic TiO2 nanotubes obtained at a constant potential of 60 V were annealed at 600 degree centigrade for 2 h to improve the adhesion of the coating. Afterward, the Ag/GO co-decorated TiO2 NTs were developed by spin coating on Ti67IM. The microstructural features, phase composition and wettability behavior of the nanostructured coating were characterized comparably. In a nutshell, the results of the present study may contribute to the development of the nanostructured Ti67IMP with improved surface properties.

Keywords: anodic tio2 nanotube, biomedical applications, graphene oxide, silver, spin coating

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Authors: M. Johnson, R. Faggian, V. Sposito

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A participatory and engaged approach is key in connecting agricultural managers to sustainable agricultural systems to support and optimize production in Victoria’s food bowl. A sustainable intensification (SI) approach is well documented globally, but participation rates amongst Victorian farmers is fragmentary, and key outcomes and implementation strategies are poorly understood. Improvement in decision-support management tools and a greater understanding of the productivity gains available upon implementation of SI is necessary. This paper reviews the current understanding and uptake of SI practices amongst farmers in one of Victoria’s premier food producing regions, the Goulburn Broken; and it spatially analyses the potential for this region to adapt to climate change and optimize food production. A Geographical Information Systems (GIS) approach is taken to develop an interactive decision-support tool that can be accessible to on-ground agricultural managers. The tool encompasses multiple criteria analysis (MCA) that identifies factors during the construction phase of the tool, using expert witnesses and regional knowledge, framed within an Analytical Hierarchy Process. Given the complexities of the interrelations between each of the key outcomes, this participatory approach, in which local realities and factors inform the key outcomes and help to strategies for a particular region, results in a robust strategy for sustainably intensifying production in key food producing regions. The creation of an interactive, locally embedded, decision-support management and education tool can help to close the gap between farmer knowledge and production, increase on-farm adoption of sustainable farming strategies and techniques, and optimize farm productivity.

Keywords: agriculture, decision-support management tool, Geographic Information System, GIS, sustainable intensification

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Authors: Vijaya Madhuri Devraj, Swarnalatha Guditi, Kiran Kumar Bokara, Gangadhar Taduri

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Cell-based strategies may open therapeutic approaches that promote tolerance through manipulation of macrophages to increase long-term transplant survival rates and minimize side effects of the current immune suppressive regimens. The aim of the present study was, therefore, to test and compare the therapeutic potential of MSC and Tregs on macrophage polarization to develop an alternate cell-based treatment option in kidney transplantation. In the current protocol, macrophages from kidney transplant recipients with graft dysfunction were co-cultured with MSCs and Treg cells with and without cell-cell contact on transwell plates, further to quantitatively assess macrophage polarization in response to MSC and Treg treatment over time, M1 and M2 cell surface markers were used. Additionally, multiple soluble analytes were analyzed in cell supernatant by using bead-based immunoassays. Furthermore, to confirm our findings, gene expression analysis was done. MSCs induced the formation of M2 macrophages more than Tregs when macrophages M0 were cultured in transwell without cell contact. From this, we deduced the mechanism that soluble factors present in the MSCs condition media are involved in skewing of macrophages towards type 2 macrophages; similarly, in co-culture with cell-cell contact, MSCs resulted in more M2 type macrophages than Tregs. And an important finding of this study is the combination of both MSC-Treg showed significantly effective and consistent results in both with and without cell contact setups. Hence, it is suggestive to prefer MSCs over Tregs for secretome-based therapy and a combination of both for either therapy for effective transplantation outcomes. Our findings underline a key role of Tregs and MSCs in promoting macrophage polarization towards anti-inflammatory type. The study has great importance in prolongation of allograft and patient survival without any rejection by cell-based therapy, which induce self-tolerance and controlling infection.

Keywords: graft rejection, graft tolerance, macrophage polarization, mesenchymal stem cells, regulatory T cells, transplant immunology

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Authors: Endah Tri Lestari, Mustafa Mahmud Amin, Elmeida Effendy

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Background: Vitamin D levels with schizophrenia is lower than the control due to lifestyle and physical health factors such as smoking, increases of body mass index, inactivity, and social withdrawal including decreases of sunlight exposure. Asia has the lowest average of vitamin D serum levels and Europe with lighter colored skin has higher serum levels of vitamin D. Indonesia is a tropical region in the area of the equator, and has only two seasons: the rainy season and summer. The Indonesian people are known as a nation that has a diversity of ethnic groups that exist in many areas. Each tribe has differences in living habits. Ethnic diversity, culture, religion, customs, geographical location, this is reflected in our daily lives that will affect the levels of vitamin D in patients with schizophrenic. Individuals with darker skin tend to be deficient in vitamin D and increases the chance of schizophrenia than the general population. Aims: To determine the difference of vitamin D serum by ethnicity between Bataknese and Malayan schizophrenic patient. Methods: This study was an analytical study to recruited 60 subjects of schizophrenic male patient (30 Bataknese and 30 Malayan), aged between 15 to 55 years old, period at May - November 2016, the acute phase with no agitation. Statistical analysis was using T- independent test. Blood sample for vitamin D serum was using ELFA method. Results: The vitamin D serum levels were lower in Bataknese ethnic group schizophrenic patients in highland than Malayan ethnic group in lowland, reaching statistically (22.9±3.33 ng/ml) vs (27.9±4.19 ng/ml) p < 0,001. Conclusion: There are significant differences of vitamin D serum Status by Ethnicity between Bataknese in the Highland and Malayan in the Lowland on Schizophrenic Patient in North Sumatera.

Keywords: schizophrenia, serum vitamin D, ethnicity

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Authors: Ahmet Koyuncu, Abdullah Berkan Erdogmus, Orkun Dogu, Sinan Uygur

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Thermoelectric modules are integrated to electronic components to keep their temperature in specific values in electronic cooling applications. They can be used in different ambient temperatures. The cold side temperatures of thermoelectric modules depend on their hot side temperatures, operation currents, and heat loads. Performance curves of thermoelectric modules are given at most two different hot surface temperatures in product catalogs. Characteristic properties are required to select appropriate thermoelectric modules in thermal design phase of projects. Generally, manufacturers do not provide characteristic material property values of thermoelectric modules to customers for confidentiality. Common commercial software applied like ANSYS ICEPAK, FloEFD, etc., include thermoelectric modules in their libraries. Therefore, they can be easily used to predict the effect of thermoelectric usage in thermal design. Some software requires only the performance values in different temperatures. However, others like ICEPAK require three temperature-dependent equations for material properties (Seebeck coefficient (α), electrical resistivity (β), and thermal conductivity (γ)). Since the number and the variety of thermoelectric modules are limited in this software, definitions of characteristic material properties of thermoelectric modules could be required. In this manuscript, the method of derivation of characteristic material properties from the datasheet of thermoelectric modules is presented. Material characteristics were estimated from two different performance curves by experimentally and numerically in this study. Numerical calculations are accomplished in ICEPAK by using a thermoelectric module exists in the ICEPAK library. A new experimental setup was established to perform experimental study. Because of similar results of numerical and experimental studies, it can be said that proposed equations are approved. This approximation can be suggested for the analysis includes different type or brand of TEC modules.

Keywords: electrical resistivity, material characteristics, thermal conductivity, thermoelectric coolers, seebeck coefficient

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Authors: M. Inmaculada Alvarez-Fernández, Celestino González-Nicieza, M. Belén Prendes-Gero, Fernando López-Gayarre

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Among many factors affecting the stability of mining excavations, rock-bursts and tremors play a special role. These dynamic loads occur practically always and have different sources of generation. The most important of them is the commonly used mining technique, which disintegrates a certain area of the rock mass not only in the area of the planned mining, but also creates waves that significantly exceed this area affecting the structural elements. In this work it is analysed the consequences of dynamic loads over the structural elements in an underground room and pillar mine to avoid roof instabilities. With this end, dynamic loads were evaluated through in situ and laboratory tests and simulated with numerical modelling. Initially, the geotechnical characterization of all materials was carried out by mean of large-scale tests. Then, drill holes were done on the roof of the mine and were monitored to determine possible discontinuities in it. Three seismic stations and a triaxial accelerometer were employed to measure the vibrations from blasting tests, establish the dynamic behaviour of roof and pillars and develop the transmission laws. At last, computer simulations by FLAC3D software were done to check the effect of vibrations on the stability of the roofs. The study shows that in-situ tests have a greater reliability than laboratory samples because of eliminating the effect of heterogeneities, that the pillars work decreasing the amplitude of the vibration around them, and that the tensile strength of a beam and depending on its span is overcome with waves in phase and delayed. The obtained transmission law allows designing a blasting which guarantees safety and prevents the risk of future failures.

Keywords: dynamic modelling, long term instability risks, room and pillar, seismic collapse

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Authors: S. M. Dissanayake, I. R. Palihakkara , K. G. Premathilaka

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Oil palm (Elaeisguineensis) is the world’s leading vegetable oil-producing plant and is well established as a perennial plantation crop in tropical countries. Oil palm in Sri Lanka has spread over 10,000 hectares in the wet zone of the Island. In immature plantations, land productivity can be increased with some selected intercrops. At the immature stage of the plantations (age up to 3-5 years), there is a large amount of free space available inside the plantations. This study attempts to determine the suitability of different intercrops during the immature phase of the oil palm. A field experiment is being conducted at Thalgaswella estate (WL2a) in Galle district, Sri Lanka. The objectives of the study are to evaluate and recommend a suitable immature oil palm-based intercropping system/s. This experiment was established with randomized complete block design (RCBD) with four treatments, including control in three replicates. Banana, ginger, and turmeric were selected as intercrops. Growth parameters of intercrops (plant height, length, width of D-leaf, and yield of intercrops) and girth, length, and number of leaflets of 17th frond in oil palms were taken at two months intervals. In addition to this, chlorophyll content was also measured in both intercrops and oil palm trees. Soil chemical parameters were measured annually. Results were statistically analyzed with SAS software. Results revealed that intercropped banana, turmeric, and ginger had given yields of 7.61Mt/ha, 4.92Mt/ha, and 4.53Mt/ha, respectively. When comparing these yields with mono-crop, banana, turmeric, and ginger intercrop yields as percentages of 16.9%, 24.6%, and 30.2%, respectively. The results of this study could be used to make appropriate policies to increase the unit land productivity in oil palm plantations in a low country wet zone (WL2a) of Sri Lanka.

Keywords: inter-cropping, oil palm, policies, mono-crop, land productivity

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Authors: Ali Bahkali, Rayan Yousef Booq, Mohammad Khiyami

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Soil samples were collected from five different regions in the Kingdom of Saudi Arabia. Microbiological methods included dilution methods and pour plates to isolate and purify bacteria soil. The ability of isolates to develop biopolymer was investigated on petri dishes containing elements and substance concentrations stimulating developing biopolymer. Fluorescent stains, Nile red and Nile blue were used to stain the bacterial cells developing biopolymers. In addition, Sudan black was used to detect biopolymers in bacterial cells. The isolates which developed biopolymers were identified based on their gene sequence of 1 6sRNA and their ability to grow and synthesize PHAs on mineral medium supplemented with 1% dates molasses as the only carbon source under nitrogen limitation. During the study 293 bacterial isolates were isolated and detected. Through the initial survey on the petri dishes, 84 isolates showed the ability to develop biopolymers. These bacterial colonies developed a pink color due to accumulation of the biopolymers in the cells. Twenty-three isolates were able to grow on dates molasses, three strains of which showed the ability to accumulate biopolymers. These strains included Bacillus sp., Ralstonia sp. and Microbacterium sp. They were detected by Nile blue A stain with fluorescence microscopy (OLYMPUS IX 51). Among the isolated strains Ralstonia sp. was selected after its ability to grow on molasses dates in the presence of a limited nitrogen source was detected. The optimum conditions for formation of biopolymers by isolated strains were investigated. Conditions studied included, best incubation duration (2 days), temperature (30°C) and pH (7-8). The maximum PHB production was raised by 1% (v1v) when using concentrations of dates molasses 1, 2, 3, 4 and 5% in MSM. The best inoculated with 1% old inoculum (1= OD). The ideal extraction method of PHA and PHB proved to be 0.4% sodium hypochlorite solution, producing a quantity of polymer 98.79% of the cell's dry weight. The maximum PHB production was 1.79 g/L recorded by Ralstonia sp. after 48 h, while it was 1.40 g/L produced by R.eutropha ATCC 17697 after 48 h.

Keywords: bacteria forming polyhydroxyalkanoate, detection, molecular, Saudi Arabia

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Authors: Laura Florez

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The construction industry is labour intensive, and the behaviour and management of workers have a direct impact on the performance of construction projects. One of the issues it currently faces is how to recruit and maintain its workers. Construction is known as an industry where workers face the problem of short employment durations, frequent layoffs, and periods of unemployment between jobs. These challenges not only creates pressures on the workers but also project managers have to constantly train new workers, face skills shortage, and uncertainty on the quality of the workers it will attract. To consider worker’s needs and project managers expectations, one practice that can be implemented is to schedule construction projects to maintain a stable workforce. This paper proposes a mixed integer programming (MIP) model to schedule projects with the objective of maximising social sustainability of construction projects, that is, maximise labour stability. Aside from the social objective, the model accounts for equipment and financial resources required by the projects during the construction phase. To illustrate how the solution strategy works, a construction programme comprised of ten projects is considered. The projects are scheduled to maximise labour stability while simultaneously minimising time and minimising cost. The tradeoff between the values in terms of time, cost, and labour stability allows project managers to consider their preferences and identify which solution best suits their needs. Additionally, the model determines the optimal starting times for each of the projects, working patterns for the workers, and labour costs. This model shows that construction projects can be scheduled to not only benefit the project manager, but also benefit current workers and help attract new workers to the industry. Due to its practicality, it can be a valuable tool to support decision making and assist construction stakeholders when developing schedules that include social sustainability factors.

Keywords: labour stability, mixed-integer programming (MIP), scheduling, workforce management

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Authors: Vaishali Patil, Neeraj Masand

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In older people, Alzheimer’s disease (AD) is turning out to be a lethal disease. According to the amyloid hypothesis, aggregation of the amyloid β–protein (Aβ), particularly its 42-residue variant (Aβ42), plays direct role in the pathogenesis of AD. Aβ is generated through sequential cleavage of amyloid precursor protein (APP) by β–secretase (BACE) and γ–secretase (GS). Thus in the treatment of AD, γ-secretase modulators (GSMs) are potential disease-modifying as they selectively lower pathogenic Aβ42 levels by shifting the enzyme cleavage sites without inhibiting γ–secretase activity. This possibly avoids known adverse effects observed with complete inhibition of the enzyme complex. Virtual screening, via drug-like ADMET filter, QSAR and molecular docking analyses, has been utilized to identify novel γ–secretase modulators with sulphonamide nucleus. Based on QSAR analyses and docking score, some novel analogs have been synthesized. The results obtained by in silico studies have been validated by performing in vivo analysis. In the first step, behavioral assessment has been carried out using Scopolamine induced amnesia methodology. Later the same series has been evaluated for neuroprotective potential against the oxidative stress induced by Scopolamine. Biochemical estimation was performed to evaluate the changes in biochemical markers of Alzheimer’s disease such as lipid peroxidation (LPO), Glutathione reductase (GSH), and Catalase. The Scopolamine induced amnesia model has shown increased Acetylcholinesterase (AChE) levels and the inhibitory effect of test compounds in the brain AChE levels have been evaluated. In all the studies Donapezil (Dose: 50µg/kg) has been used as reference drug. The reduced AChE activity is shown by compounds 3f, 3c, and 3e. In the later stage, the most potent compounds have been evaluated for Aβ42 inhibitory profile. It can be hypothesized that this series of alkyl-aryl sulphonamides exhibit anti-AD activity by inhibition of Acetylcholinesterase (AChE) enzyme as well as inhibition of plaque formation on prolong dosage along with neuroprotection from oxidative stress.

Keywords: gamma-secretase inhibitors, Alzzheimer's disease, sulphonamides, QSAR

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Authors: Mohammad Karimi, Magnus Heurlin, Lars Samuelson, Magnus Borgstrom, Hakan Pettersson

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Nanowire semiconductors are promising candidates for optoelectronic applications such as solar cells, photodetectors and lasers due to their quasi-1D geometry and large surface to volume ratio. The functional wavelength range of NW-based detectors is typically limited to the visible/near-infrared region. In this work, we present electrical and optical properties of IR photodetectors based on large square millimeter ensembles (>1million) of vertically processed semiconductor heterostructure nanowires (NWs) grown on InP substrates which operate in longer wavelengths. InP NWs comprising single or multiple (20) InAs/InAsP QDics axially embedded in an n-i-n geometry, have been grown on InP substrates using metal organic vapor phase epitaxy (MOVPE). The NWs are contacted in vertical direction by atomic layer deposition (ALD) deposition of 50 nm SiO2 as an insulating layer followed by sputtering of indium tin oxide (ITO) and evaporation of Ti and Au as top contact layer. In order to extend the sensitivity range to the mid-wavelength and long-wavelength regions, the intersubband transition within conduction band of InAsP QDisc is suggested. We present first experimental indications of intersubband photocurrent in NW geometry and discuss important design parameters for realization of intersubband detectors. Key advantages with the proposed design include large degree of freedom in choice of materials compositions, possible enhanced optical resonance effects due to periodically ordered NW arrays and the compatibility with silicon substrates. We believe that the proposed detector design offers the route towards monolithic integration of compact and sensitive III-V NW long wavelength detectors with Si technology.

Keywords: intersubband photodetector, infrared, nanowire, quantum disc

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Authors: Shamsul Chowdhury

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The objective of this paper is to present the detailed analysis of the turbulent wave boundary layer produced by progressive finite-amplitude waves theory. Most of the works have done for the mass transport in the turbulent boundary layer assuming the eddy viscosity is not time varying, where the sediment movement is induced by the mean velocity. Near the ocean bottom, the waves produce a thin turbulent boundary layer, where the flow is highly rotational, and shear stress associated with the fluid motion cannot be neglected. The magnitude and the predominant direction of the sediment transport near the bottom are known to be closely related to the flow in the wave induced boundary layer. The magnitude of water particle velocity at the Crest phase differs from the one of the Trough phases due to the non-linearity of the waves, which plays an important role to determine the sediment movement. The non-linearity of the waves become predominant in the surf zone area, where the sediment movement occurs vigorously. Therefore, in order to describe the flow near the bottom and relationship between the flow and the movement of the sediment, the analysis was done using the non-linear boundary layer equation and the finite amplitude wave theory was applied to represent the velocity fields in the turbulent wave boundary layer. At first, the calculation was done for turbulent wave boundary layer by two-dimensional model where throughout the calculation is non-linear. But Stokes second order wave profile is adopted at the upper boundary. The calculated profile was compared with the experimental data. Finally, the calculation is done based on various modes of the velocity and turbulent energy. The mean velocity is found to differ from condition of the relative depth and the roughness. It is also found that due to non-linearity, the absolute value for velocity and turbulent energy as well as Reynolds stress are asymmetric. The mean velocity of the laminar boundary layer is always positive but in the turbulent boundary layer plays a very complicated role.

Keywords: wave boundary, mass transport, mean velocity, shear stress

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Authors: Kotchamon Yodkhum, Thawatchai Phaechamud

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Hydrophobic chitosan-based materials have been developed as controlled drug delivery system. This study was aimed to prepare and evaluate chitosan-aluminum monostearate composite dispersion (CLA) as fabricating liquid for construct a hydrophobic, controlled-release solid drug delivery matrix. This work was attempted to blend hydrophobic substance, aluminum monostearate (AMS), with chitosan in acidic aqueous medium without using any surfactants or grafting reaction, and high temperature during mixing that are normally performed when preparing hydrophobic chitosan system. Lactic acid solution (2%w/v) was employed as chitosan solvent. CLA dispersion was prepared by dispersing different amounts of AMS (1-20% w/w) in chitosan solution (4% w/w) with continuous agitation using magnetic stirrer for 24 h. Effect of AMS amount on physicochemical properties of the dispersion such as viscosity, rheology and particle size was evaluated. Morphology of chitosan-AMS complex (dispersant) was observed under inverted microscope and atomic force microscope. Stability of CLA dispersions was evaluated after preparation within 48 h. CLA dispersions containing AMS less than 5 % w/w exhibited rheological behavior as Newtonian while that containing higher AMS amount exhibited as pseudoplastic. Particle size of the dispersant was significantly smaller when AMS amount was increased up to 5% w/w and was not different between the higher AMS amount system. Morphology of the dispersant under inverted microscope displayed irregular shape and their size exhibited the same trend with particle size measurement. Observation of the dispersion stability revealed that phase separation occurred faster in the system containing higher AMS amount which indicated lower stability of the system. However, the dispersions were homogeneous and stable more than 12 hours after preparation that enough for fabrication process. The prepared dispersions had ability to be fabricated as a porous matrix via lyophilization technique.

Keywords: chitosan, aluminum monostearate, dispersion, controlled-release

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Authors: Marc Sebastián-Romagosa, Woosang Cho, Rupert Ortner, Christy Li, Christoph Guger

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Neurorehabilitation based on Brain-Computer Interfaces (BCIs) shows important rehabilitation effects for patients after stroke. Previous studies have shown improvements for patients that are in a chronic stage and/or have severe hemiparesis and are particularly challenging for conventional rehabilitation techniques. For this publication, seven stroke patients in the chronic phase with hemiparesis in the lower extremity were recruited. All of them participated in 25 BCI sessions about 3 times a week. The BCI system was based on the Motor Imagery (MI) of the paretic ankle dorsiflexion and healthy wrist dorsiflexion with Functional Electrical Stimulation (FES) and avatar feedback. Assessments were conducted to assess the changes in motor improvement before, after and during the rehabilitation training. Our primary measures used for the assessment were the 10-meters walking test (10MWT), Range of Motion (ROM) of the ankle dorsiflexion and Timed Up and Go (TUG). Results show a significant increase in the gait speed in the primary measure 10MWT fast velocity of 0.18 m/s IQR = [0.12 to 0.2], P = 0.016. The speed in the TUG was also significantly increased by 0.1 m/s IQR = [0.09 to 0.11], P = 0.031. The active ROM assessment increased 4.65º, and IQR = [ 1.67 - 7.4], after rehabilitation training, P = 0.029. These functional improvements persisted at least one month after the end of the therapy. These outcomes show the feasibility of this BCI approach for chronic stroke patients and further support the growing consensus that these types of tools might develop into a new paradigm for rehabilitation tools for stroke patients. However, the results are from only seven chronic stroke patients, so the authors believe that this approach should be further validated in broader randomized controlled studies involving more patients. MI and FES-based non-invasive BCIs are showing improvement in the gait rehabilitation of patients in the chronic stage after stroke. This could have an impact on the rehabilitation techniques used for these patients, especially when they are severely impaired and their mobility is limited.

Keywords: neuroscience, brain computer interfaces, rehabilitat, stroke

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Authors: Laura Elena De León Prado, Dora Alicia Cortés Hernández, Javier Sánchez

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Among the different cancer treatments that are currently used, hyperthermia has a promising potential due to the multiple benefits that are obtained by this technique. In general terms, hyperthermia is a method that takes advantage of the sensitivity of cancer cells to heat, in order to damage or destroy them. Within the different ways of supplying heat to cancer cells and achieve their destruction or damage, the use of magnetic nanoparticles has attracted attention due to the capability of these particles to generate heat under the influence of an external magnetic field. In addition, these nanoparticles have a high surface area and sizes similar or even lower than biological entities, which allow their approaching and interaction with a specific region of interest. The most used magnetic nanoparticles for hyperthermia treatment are those based on iron oxides, mainly magnetite and maghemite, due to their biocompatibility, good magnetic properties and chemical stability. However, in order to fulfill more efficiently the requirements that demand the treatment of magnetic hyperthermia, there have been investigations using ferrites that incorporate different metallic ions, such as Mg, Mn, Co, Ca, Ni, Cu, Li, Gd, etc., in their structure. This paper reports the synthesis of nanosized Mg_xMn_1-xFe₂O₄ (x = 0.3 and 0.4) ferrites by sol-gel method and their evaluation in terms of heating capability and in vitro hemolysis to determine the potential use of these nanoparticles as thermoseeds for the treatment of cancer by magnetic hyperthermia. It was possible to obtain ferrites with nanometric sizes, a single crystalline phase with an inverse spinel structure and a behavior near to that of superparamagnetic materials. Additionally, at concentrations of 10 mg of magnetic material per mL of water, it was possible to reach a temperature of approximately 45°C, which is within the range of temperatures used for the treatment of hyperthermia. The results of the in vitro hemolysis assay showed that, at the concentrations tested, these nanoparticles are non-hemolytic, as their percentage of hemolysis is close to zero. Therefore, these materials can be used as thermoseeds for the treatment of cancer by magnetic hyperthermia.

Keywords: ferrites, heating capability, hemolysis, nanoparticles, sol-gel

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Authors: Jin Hwa Yang, Hwang Bae, Sung Uk Ryu, Byong Guk Jeon, Sung Jae Yi, Hyun Sik Park

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Experimental studies using a large-scale thermal-hydraulic integral test facility, System–integrated Modular Advanced Reactor Integral Test Loop (SMART-ITL), have been carried out to validate the performance of the prototype, SMART. After Fukushima accident, the passive safety systems have been dealt as important designs for retaining of nuclear safety. One of the concerned scenarios for evaluating the passive safety system is a Complete Loss of Coolant Flow (CLOF). The flowrate of coolant in the primary system is maintained by Reactor Coolant Pump (RCP). When the supply of electric power of RCP is shut off, the flowrate of coolant decreases sharply, and the temperature of the coolant increases rapidly. Therefore, the reactor trip signal is activated to prevent the over-heating of the core. In this situation, Passive Residual Heat Removal System (PRHRS) plays a significant role to assure the soundness of the SMART. The PRHRS using a two-phase natural circulation is a passive safety system in the SMART to eliminate the heat of steam generator in the secondary system with heat exchanger submarined in the Emergency Cooling Tank (ECT). As the RCPs continue to coast down, inherent natural circulation in the primary system transfers heat to the secondary system. The transferred heat is removed by PRHRS in the secondary system. In this paper, the progress of the CLOF accident is described with experimental data of transient condition performed by SMART-ITL. Finally, the capability of passive safety system and inherent natural circulation will be evaluated.

Keywords: CLOF, natural circulation, PRHRS, SMART-ITL

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Authors: Abdul Basit, Shahid Latif, Shah Mehmood

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Lawn fabric was usually prepared from originally of linen but at present chiefly cotton. Lawn fabric is worn in summer. Cotton Lawn is a lightweight pure cloth which is heavier than voile. It is so fine that it is somewhat transparent. It is soft and superb to wear thus it is perfect for summer clothes or for regular wear in hotter climates. Tencel (Lyocell) fiber is considered as the fiber of the future as Tencel fibers are absorbent, soft, and extremely strong when wet or dry, and resistant to wrinkles. Fibers are more absorbent than cotton, softer than silk and cooler than linen. High water absorption and water vapor absorption give more heat capacity and heat balancing effect for thermo-regulation. This thermo-regulation is analogous with the action of phase-change-materials. The thermal wear properties result in cool and dry touch that gives cooling effect in sportswear, and the warmth properties (when used as an insulation layer). These cooling and warming effects are adaptive to the environment giving comfort in a broad range of climatic conditions. In this work, single yarns of Ne 80s were made. Yarns were made from conventional ring spinning. Different yarns of 100% cotton, 100% micro-Tencel and Cotton:micro-Tencel blends (67:33, 50:50:33:67) were made. The mechanical and comfort properties of the woven fabrics were compared. The mechanical properties include the tensile and tear strength, bending length, pilling and abrasion resistance whereas comfort properties include the air permeability, moisture management and thermal resistance. It is found that as the content of the micro-Tencel is increased, the mechanical and comfort properties of the woven fabric are also increased.

Keywords: combed cotton, comfort properties , mechanical properties, micro-Tencel

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Authors: Vega Erdiana Dwi Fransiska, Abyan Rai Fauzan Machmudin

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Particularly, space configuration zoning is the very first juncture of a complete space configuration and region planning. Zoning is aimed to define discrete knowledge based on a local wisdom. Ancient predecessor scientifically study the sign of natural disaster towards ethnography approach by operating this knowledge. There are three main functions of space zoning, which are control function, guidance function, and additional function. The control function refers to an instrument for development control and as one of the essentials in controlling land use. Hence, the guidance function indicates as guidance for proposing operational planning and technical development or land usage. Any additional function is useful as a supplementary for region or province planning details. This phase likewise accredits to define boundary in an open space based on geographical appearance. Informant who is categorized as an elder lives in earthquake prone area, to be precise the area is the surrounding of Mount Krakatau. The collected data is one of method for analyzed with thematic model. Later on, it will be verified. In space zoning, long-range distance sensor is applied to determine visualization of the area, which will be zoned before the step of survey to validate the data. The data, which is obtained from long-range distance sensor and site survey, will be overlaid using GIS Platform. Comparing the knowledge based on a local wisdom that is well known by elderly in that area, some of it is relevant to the research, while the others are not. Based on the site survey, the interpretation of a long-range distance sensor, and determining space zoning by considering various aspects resulted in the pattern map of space zoning. This map can be integrated with disaster mitigation affected by volcano eruption.

Keywords: elderly, GIS platform, local wisdom, space zoning

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Authors: Candela Contero Urgal

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Using realia to teach English for Specific Purposes (ESP) is a must, as it is thought to be designed to meet the students’ real needs in their professional life. Teachers are then expected to offer authentic materials and set students in authentic contexts where their learning outcomes can be highly meaningful. One way of engaging students is using social networks as a way to bridge the gap between their everyday life and their ESP learning outcomes. It is in ESP, particularly in Business English teaching, that our study focuses, as the ongoing process of digitalization is leading firms to use social media to communicate with potential clients. The present paper is aimed at carrying out a case study in which different digital tools are employed as a way to offer a collection of formats businesses are currently using so as to internationalize and advertise their products and services. A secondary objective of our study will then be to progress on the development of multidisciplinary competencies students are to acquire during their degree. A two-phased study will be presented. The first phase will cover the analysis of course tasks accomplished by undergraduate students at the University of Cadiz (Spain) in their third year of the Degree in Business Management and Administration by comparing the results obtained during the years 2019 to 2021. The second part of our study will present a survey conducted to these students in 2021 and 2022 so as to verify their interest in learning new ways to digitalize as well as internationalize their future businesses. Findings will confirm students’ interest in working with updated realia in their Business English lessons, as a consequence of their strong belief in the necessity to have authentic contexts and didactic resources. Despite the limitations social media can have as a means to teach business English, students will still find it highly beneficial since it will foster their familiarisation with the digital tools they will need to use when they get to the labour market.

Keywords: English for specific purposes, business English, internationalization of higher education, foreign language teaching

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Authors: Maria Miranda-Medina, Sara Salopek, Andras Vernes, Martin Jech

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Sliding lubricated surfaces induce the formation of tribofilms that reduce friction, wear and prevent large-scale damage of contact parts. Engine oils and lubricants use antiwear and antioxidant additives such as zinc dialkyldithiophosphate (ZDDP) from where protective tribofilms are formed by degradation. The ZDDP tribofilms are described as a two-layer structure composed of inorganic polymer material. On the top surface, the long chain polyphosphate is a zinc phosphate and in the bulk, the short chain polyphosphate is a mixed Fe/Zn phosphate with a gradient concentration. The polyphosphate chains are partially adherent to steel surface through a sulfide and work as anti-wear pads. In this contribution, ZDDP tribofilms formed on gray cast iron surfaces are studied. The tribofilms were generated in a reciprocating sliding tribometer with a piston ring-cylinder liner configuration. Fully formulated oil of SAE grade 5W-30 was used as lubricant during two tests at 40Hz and 50Hz. For the estimation of the tribofilm thicknesses, spectroscopic ellipsometry was used due to its high accuracy and non-destructive nature. Ellipsometry works under an optical principle where the change in polarisation of light reflected by the surface, is associated with the refractive index of the surface material or to the thickness of the layer deposited on top. Ellipsometrical responses derived from tribofilms are modelled by effective medium approximation (EMA), which includes the refractive index of involved materials, homogeneity of the film and thickness. The materials composition was obtained from x-ray photoelectron spectroscopic studies, where the presence of ZDDP, O and C was confirmed. From EMA models it was concluded that tribofilms formed at 40 Hz are thicker and more homogeneous than the ones formed at 50 Hz. In addition, the refractive index of each material is mixed to derive an effective refractive index that describes the optical composition of the tribofilm and exhibits a maximum response in the UV range, being a characteristic of glassy semitransparent films.

Keywords: effective medium approximation, reciprocating sliding tribometer, spectroscopic ellipsometry, zinc dialkyldithiophosphate

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Authors: Akram Khelaifia, Salah Guettala, Nesreddine Djafar Henni, Rachid Chebili

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Reinforced concrete shear walls are pivotal in protecting buildings from seismic forces by providing strength and stiffness. This study highlights the importance of strategically placing shear walls and optimizing the shear wall-to-floor area ratio in building design. Nonlinear analyses were conducted on an eight-story building situated in a high seismic zone, exploring various scenarios of shear wall positioning and ratios to floor area. Employing the performance-based seismic design (PBSD) approach, the study aims to meet acceptance criteria such as inter-story drift ratio and damage levels. The results indicate that concentrating shear walls in the middle of the structure during the design phase yields superior performance compared to peripheral distributions. Utilizing shear walls that fully infill the frame and adopting compound shapes (e.g., Box, U, and L) enhances reliability in terms of inter-story drift. Conversely, the absence of complete shear walls within the frame leads to decreased stiffness and degradation of shorter beams. Increasing the shear wall-to-floor area ratio in building design enhances structural rigidity and reliability regarding inter-story drift, facilitating the attainment of desired performance levels. The study suggests that a shear wall ratio of 1.0% is necessary to meet validation criteria for inter-story drift and structural damage, as exceeding this percentage leads to excessive performance levels, proving uneconomical as structural elements operate near the elastic range.

Keywords: nonlinear analyses, pushover analysis, shear wall, plastic hinge, performance level

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Authors: S. Serhal, Y. Melinge, D. Rangeard, F. Hage Chehadeh

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Filling of estuaries is an international problem that can cause economic and environmental damage. This work aims the study of the rheological structuring mechanisms of natural sedimentary liquid-solid mixture in estuaries in order to better understand their filling. The estuary of the Rance river, located in Brittany, France is particularly targeted by the study. The aim is to provide answers on the rheological behavior of natural sediments by detecting structural factors influencing the rheological parameters. So we can better understand the fillings estuarine areas and especially consider sustainable solutions of ‘cleansing’ of these areas. The sediments were collected from the trap of Lyvet in Rance estuary. This trap was created by the association COEUR (Comité Opérationnel des Elus et Usagers de la Rance) in 1996 in order to facilitate the cleansing of the estuary. It creates a privileged area for the deposition of sediments and consequently makes the cleansing of the estuary easier. We began our work with a preliminary study to establish the trend of the rheological behavior of the suspensions and to specify the dormant phase which precedes the beginning of the biochemical reactivity of the suspensions. Then we highlight the visco-plastic character at younger age using the Kinexus rheometer, plate-plate geometry. This rheological behavior of suspensions is represented by the Bingham model using dynamic yield stress and viscosity which can be a function of volume fraction, granular extent, and chemical reactivity. The evolution of the viscosity as a function of the solid volume fraction is modeled by the Krieger-Dougherty model. On the other hand, the analysis of the dynamic yield stress showed a fairly functional link with the solid volume fraction.

Keywords: estuaries, rheological behavior, sediments, Kinexus rheometer, Bingham model, viscosity, yield stress

Procedia PDF Downloads 154

Authors: Vadim V. Yanshole, Lyudmila V. Yanshole, Alexey S. Kiryutin, Timofey D. Verkhovod, Yuri P. Tsentalovich

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Cataract, or clouding of the eye lens, is the leading cause of vision impairment in the world. The lens tissue have very specific structure: It does not have vascular system, the lens proteins – crystallins – do not turnover throughout lifespan. The protection of lens proteins is provided by the metabolites which diffuse inside the lens from the aqueous humor or synthesized in the lens epithelial layer. Therefore, the study of changes in the metabolite composition of a cataractous lens as compared to a normal lens may elucidate the possible mechanisms of the cataract formation. Quantitative metabolomic profiles of normal and cataractous human lenses were obtained with the combined use of high-frequency nuclear magnetic resonance (NMR) and ion-pairing high-performance liquid chromatography with high-resolution mass-spectrometric detection (LC-MS) methods. The quantitative content of more than fifty metabolites has been determined in this work for normal aged and cataractous human lenses. The most abundant metabolites in the normal lens are myo-inositol, lactate, creatine, glutathione, glutamate, and glucose. For the majority of metabolites, their levels in the lens cortex and nucleus are similar, with the few exceptions including antioxidants and UV filters: The concentrations of glutathione, ascorbate and NAD in the lens nucleus decrease as compared to the cortex, while the levels of the secondary UV filters formed from primary UV filters in redox processes increase. That confirms that the lens core is metabolically inert, and the metabolic activity in the lens nucleus is mostly restricted by protection from the oxidative stress caused by UV irradiation, UV filter spontaneous decomposition, or other factors. It was found that the metabolomic composition of normal and age-matched cataractous human lenses differ significantly. The content of the most important metabolites – antioxidants, UV filters, and osmolytes – in the cataractous nucleus is at least ten fold lower than in the normal nucleus. One may suppose that the majority of these metabolites are synthesized in the lens epithelial layer, and that age-related cataractogenesis might originate from the dysfunction of the lens epithelial cells. Comprehensive quantitative metabolic profiles of the human eye lens have been acquired for the first time. The obtained data can be used for the analysis of changes in the lens chemical composition occurring with age and with the cataract development.

Keywords: cataract, lens, NMR, LC-MS, metabolome

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Authors: Athira Sanjeev

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The portrayal of lesbianism in cinema has undergone significant transformations. This study explores the evolving portrayal of lesbianism in the films of French director Céline Sciamma, focusing on how her works have redefined the representation of queer women in contemporary cinema. Through an analysis of Water Lilies (2007), Tomboy (2011), and Portrait of a Lady on Fire (2019), the study investigates the ways in which Sciamma’s films diverge from traditional depictions of lesbianism in film, which often relied on either fetishization or tragedy. Instead, Sciamma adopts a quiet, minimalist style that foregrounds emotional intimacy, offering a more nuanced and authentic portrayal of lesbian relationships. Through a comparative analysis of these films, this research explores the thematic and stylistic progression of Sciamma’s portrayal of lesbianism, highlighting her commitment to centering queer female experiences. The research highlights Sciamma's commitment to focusing on the complexities of desire, identity formation, and the female gaze, particularly through her use of visual storytelling, character development, and narrative silence. Her films emphasize the fluidity of gender and sexuality, portraying lesbianism not as a fixed identity but as part of a broader spectrum of human desire. Sciamma’s nuanced approach resists the traditional marginalization of lesbian characters, allowing them to exist as individuals rather than as plot devices or objects of spectacle. This study draws from queer theory and feminist film criticism to examine how Sciamma challenges conventional heteronormative narratives, prioritizes the female gaze, and subverts traditional cinematic representations of lesbian desire. It also explores how her work contributes to a broader conversation on the representation of queerness in contemporary French cinema, challenging heteronormative paradigms and offering new possibilities for depicting female relationships on screen. By tracing the evolution of her films, this research contributes to broader discussions on LGBTQ+ visibility in cinema and the cultural significance of lesbian representation in contemporary cinema.

Keywords: female gaze, feminist film criticism, lesbianism in cinema, queer theory

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Authors: Sajjad Shukur Ullah, Syed Shujaa Safdar Gardezi

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Road infrastructure plays a vital role in the economic activities of any economy. Besides derived benefits from these facilities, the utilization of extensive energy resources, fuels, and materials results in a negative impact on the environment in terms of carbon footprint; carbon footprint is the overall amount of greenhouse gas (GHG) generated from any action. However, this aspect of environmental impact from road structure is not seriously considered during such developments, thus undermining a critical factor of sustainable development, which usually remains unaddressed, especially in developing countries. The current work investigates the carbon footprint impact of a small road project (0.8 km, dual carriageway) initiated for traffic management in an urban centre. Life cycle assessment (LCA) with boundary conditions of cradle to the site has been adopted. The only construction phase of the life cycle has been assessed at this stage. An impact of 10 ktons-CO2 (6260 ton-CO2/km) has been assessed. The rigid pavement dominated the contributions as compared to a flexible component. Among the structural elements, the underpass works shared the major portion. Among the materials, the concrete and steel utilized for various structural elements resulted in more than 90% of the impact. The earth-moving equipment was dominant in operational carbon. The results have highlighted that road infrastructure projects pose serious threats to the environment during their construction and which need to be considered during the approval stages. This work provides a guideline for supporting sustainable development that could only be ensured when such endeavours are properly assessed by industry professionals and decide various alternative environmental conscious solutions for the future.

Keywords: construction waste management, kiloton, life cycle assessment, rigid pavement

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Authors: Sharmin Sultana, Reinhard Schlickeiser

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A degenerate relativistic quantum plasma (DRQP) system (containing relativistically degenerate electrons, degenerate/non-degenerate light nuclei, and non-degenerate heavy nuclei) is considered to investigate the propagation characteristics of electrostatic solitary waves (in the ionic scale length) theoretically and numerically. The ion-acoustic solitons are found to be associated with the modified ion-acoustic waves (MIAWs) in which inertia (restoring force) is provided by mass density of the light or heavy nuclei (degenerate pressure of the cold electrons). A mechanical-motion analog (Sagdeev-type) pseudo-potential approach is adopted to study the properties of large amplitude solitary waves. The basic properties of the large amplitude MIAWs and their existence domain in terms of soliton speed (Mach number) are examined. On the other hand, a multi-scale perturbation approach, leading to an evolution equation for the envelope dynamics, is adopted to derive the cubic nonlinear Schrödinger equation (NLSE). The criteria for the occurrence of modulational instability (MI) of the MIAWs are analyzed via the nonlinear dispersion relation of the NLSE. The possibility for the formation of highly energetic localized modes (e.g. peregrine solitons, rogue waves, etc.) is predicted in such DRQP medium. Peregrine solitons or rogue waves with amplitudes of several times of the background are observed to form in DRQP. The basic features of these modulated waves (e.g. envelope solitons, peregrine solitons, and rogue waves), which are found to form in DRQP, and their MI criteria (on the basis of different intrinsic plasma parameters), are investigated. It is emphasized that our results should be useful in understanding the propagation characteristics of localized disturbances and the modulation dynamics of envelope solitons, and their instability criteria in astrophysical DRQP system (e.g. white dwarfs, neutron stars, etc., where matters under extreme conditions are assumed to exist) and also in ultra-high density experimental plasmas.

Keywords: degenerate plasma, envelope solitons, modified ion-acoustic waves, modulational instability, rogue waves

Procedia PDF Downloads 197

Authors: Binod C. Agrawal

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In modern history, industrial and media merchandising in South Asia from East Asia, Europe, United States and other countries of the West is over 200 years old. Hence, continued external technology and media exposure is not a new experience in multi-lingual and multi religious South Asia which evolved cultural means to withstand structural change. In the post-World War II phase, media exposure especially of telecommunication, film, Internet, radio, print media and television have increased manifold. South Asia did not lose any time in acquiring and adopting digital media accelerated by chip revolution, computer and satellite communication. The penetration of digital media and utilization are exceptionally high though the spread has an unequal intensity, use and effects. The author argues that industrial and media products are “cultural products” apart from being “technological products”; hence their influences are most felt in the cultural domain which may lead to blunting of unique cultural specifics in the multi-cultural, multi-lingual and multi religious South Asia. Social scientists, political leaders and parents have voiced concern of “Cultural domination”, “Digital media colonization” and “Westernization”. Increased digital media access has also opened up doors of pornography and other harmful information that have sparked fresh debates and discussions about serious negative, harmful, and undesirable social effects especially among youth. Within ‘techno-social’ perspective, based on recent research studies, the paper aims to describe and analyse possible socio-economic change due to digital media penetration. Further, analysis supports the view that the ancient multi-lingual and multi-religious cultures of South Asia due to inner cultural strength may sustain without setting in a process of irreversible structural changes in South Asia.

Keywords: cultural sustainability, digital media effects, digital media impact in South Asia, social change in South Asia

Procedia PDF Downloads 350

Authors: Jennifer Cuellar, Angie L. Parada, Kevin N. S. Chacon, Sol M. Mejia

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The purification of bio-ethanol through distillation methods is an unresolved issue at the biofuel industry because of the ethanol-water azeotrope formation, which increases the steps of the purification process and subsequently increases the production costs. Therefore, understanding the mixture nature at the molecular level could provide new insights for improving the current methods and/or designing new and more efficient purification methods. For that reason, the present study focuses on the evaluation and analysis of (ethanol)₉-water heterodecamers, as the systems with the minimum molecular proportion that represents the azeotropic concentration (96 %m/m in ethanol). The computational modelling was carried out with B3LYP-D3/6-311++G(d,p) in Gaussian 09. Initial explorations of the potential energy surface were done through two methods: annealing simulated runs and molecular dynamics trajectories besides intuitive structures obtained from smaller (ethanol)n-water heteroclusters, n = 7, 8 and 9. The energetic order of the seven stable heterodecamers determines the most stable heterodecamer (Hdec-1) as a structure forming a bicyclic geometry with the O-H---O hydrogen bonds (HBs) where the water is a double proton donor molecule. Hdec-1 combines 1 water molecule and the same quantity of every ethanol conformer; this is, 3 trans, 3 gauche 1 and 3 gauche 2; its abundance is 89%, its decamerization energy is -80.4 kcal/mol, i.e. 13 kcal/mol most stable than the less stable heterodecamer. Besides, a way to understand why methanol does not form an azeotropic mixture with water, analogous systems ((ethanol)10, (methanol)10, and (methanol)9-water)) were optimized. Topologic analysis of the electron density reveals that Hec-1 forms 33 weak interactions in total: 11 O-H---O, 8 C-H---O, 2 C-H---C hydrogen bonds and 12 H---H interactions. The strength and abundance of the most unconventional interactions (H---H, C-H---O and C-H---O) seem to explain the preference of the ethanol for forming heteroclusters instead of clusters. Besides, O-H---O HBs present a significant covalent character according to topologic parameters as the Laplacian of electron density and the relationship between potential and kinetic energy densities evaluated at the bond critical points; obtaining negatives values and values between 1 and 2, for those two topological parameters, respectively.

Keywords: ADMP, DFT, ethanol-water azeotrope, Grimme dispersion correction, simulated annealing, weak interactions

Procedia PDF Downloads 102