Search results for: high density polyethylene (HDPE)

Authors: M. Mokhber, J. Hedayati

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From the managerial perspective, it is important to devise an operational plan based on top priorities due to limited resources, diversity of measures and high costs needed to improve safety in infrastructure. Dealing with the high-risk corridors across Iran, this study prioritized the corridors according to statistical data on accidents involving fatalities, injury or damage over three consecutive years. In collaboration with the Iranian Police Department, data were collected and modified. Then, the prioritization criteria were specified based on the expertise opinions and international standards. In this study, the prioritization criteria included accident severity and accident density. Finally, the criteria were standardized and weighted (equal weights) to score each high-risk corridor. The prioritization phase involved the scoring and weighting procedure. The high-risk corridors were divided into twelve groups out of 50. The results of data analysis for a three-year span suggested that the first three groups (150 corridors) along with a quarter of Iranian road network length account for nearly 60% of traffic accidents. In the next step, according to variables including weather conditions particular roads for the purpose of winter safety measures were extracted from the abovementioned categories. According to the results ranking, ‎‏9‏‎ roads with the overall ‎length of about ‎‎‏1000‏‎ Km of high-risk corridors are considered as preferences of ‎safety measures‎.

Keywords: high-risk corridors, HRCs, road safety rating, road scoring, winter safety measures

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Authors: ByungJun Woo

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In this study, high-aspect-ratio (HAR) oxide etching characteristics in inductively coupled plasma were investigated using low frequency (2 MHz) bias power with C4F6 gas. An experiment was conducted using CF4/C4F6/He as the mixed gas. A 100 nm (etch area)/500 nm (mask area) line patterns were used, and the etch cross-section and etch selectivity of the amorphous carbon layer thin film were derived using a scanning electron microscope. Ion density was extracted using a double Langmuir probe, and CFx and F neutral species were observed via optical emission spectroscopy. Based on these results, the possibility for HAR oxide etching using C4F6 gas chemistry was suggested in this work. These etching results also indicate that the use of C4F6 gas can significantly contribute to the development of next-generation HAR oxide etching.

Keywords: plasma, etching, C4F6, high aspect ratio, inductively coupled plasma

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Authors: Yau-Luen Ng, Nathan Banka, Santosh Devasia

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In this paper, a method based on soft artificial cilia is introduced to separate particles based on size and mass. In nature, cilia are used for fluid propulsion in the mammalian circulatory system, as well as for swimming and size-selective particle entrainment for feeding in microorganisms. Inspired by biological cilia, an array of artificial cilia was fabricated using Polydimethylsiloxane (PDMS) to simulate the actual motion. A row of four individually-controlled magnetic artificial cilia in a semi-circular channel are actuated by the magnetic fields from four permanent magnets. Each cilium is a slender rectangular cantilever approximately 13mm long made from a composite of PDMS and carbonyl iron particles. A time-varying magnetic force is achieved by periodically varying the out-of-plane distance from the permanent magnets to the cilia, resulting in large-amplitude deflections of the cilia that can be used to drive fluid motion. Previous results have shown that this system of individually-controlled magnetic cilia can generate effective mixing flows; the purpose of the present work is to apply the individual cilia control to a particle separation task. Based on the observed beating patterns of cilia arrays in nature, the experimental beating patterns were selected as a metachronal wave, in which a fixed phase lead or lag is imposed between adjacent cilia. Additionally, the beating frequency was varied. For each set of experimental parameters, the channel was filled with water and polyethylene microspheres introduced at the center of the cilia array. Two types of particles were used: large red microspheres with density 0.9971 g/cm³ and 850-1000 μm avg. diameter, and small blue microspheres with density 1.06 g/cm³ and diameter 30 μm. At low beating frequencies, all particles were propelled in the mean flow direction. However, the large particles were observed to reverse directions above about 4.8 Hz, whereas reversal of the small particle transport direction did not occur until 6 Hz. Between these two transition frequencies, the large and small particles can be separated as they move in opposite directions. The experimental results show that selecting an appropriate cilia beating pattern can lead to selective transport of neutrally-buoyant particles based on their size. Importantly, the separation threshold can be chosen dynamically by adjusting the actuation frequency. However, further study is required to determine the range of particle sizes that can be effectively separated for a given system geometry.

Keywords: magnetic cilia, particle separation, tunable separation, soft actutors

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Authors: Jang-hyun Oh, Kyoung-ho Choi, Jea-sun Lee

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The outbreak of the COVID-19 pandemic brought reconsiderations and doubts about urban density as compact cities became epidemic hot spots. Density, though, provides an upside in that medical services required to protect citizens against the spread of disease are concentrated within compact cities, which helps reduce the mortality rate. Sociodemographic characteristics are also a crucial factor in determining the vulnerability of the population, and the purpose of this study is to empirically discover how these three urban factors affect the severity of the epidemic impacts. The study aimed to investigate the influential relationships between urban factors and epidemic impacts and provide answers to whether superb medical service in compact cities can scale down the impacts of COVID-19. SEM (Structural Equation Modeling) was applied as a suitable research method for verifying interrelationships between factors based on theoretical grounds. The study accounted for 144 municipalities in South Korea during periods from the first emergence of COVID-19 to December 31st, 2022. The study collected data related to infection and mortality cases from each municipality, and it holds significance as primary research that enlightens the aspects of epidemic impact concerning urban settings and investigates for the first time the mediated effects of medical service. The result of the evaluation shows that compact cities are most likely to have lower sociodemographic vulnerability and better quality of medical service, while cities with low density contain a higher portion of vulnerable populations and poorer medical services. However, the quality of medical service had no significant influence in reducing neither the infection rate nor the mortality rate. Instead, density acted as the major influencing factor in the infection rate, while sociodemographic vulnerability was the major determinant of the mortality rate. Thus, the findings strongly paraphrase that compact cities, although with high infection rates, tend to have lower mortality rates due to less vulnerability in sociodemographics, Whereas death was more frequent in less dense cities due to higher portions of vulnerable populations such as the elderly and low-income classes. Findings suggest an important lesson for post-pandemic urban planning-intrinsic characteristics of urban settings, such as density and population, must be taken into account to effectively counteract future epidemics and minimize the severity of their impacts. Moreover, the study is expected to contribute as a primary reference material for follow-up studies that further investigate related subjects, including urban medical services during the pandemic.

Keywords: urban planning, sociodemographic vulnerability, medical service, COVID-19, pandemic

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Authors: Lamla Thungathaa, Conrad Mahlasea, Lisa Ngcebesha

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1,4-Diamino-3,6-dinitropyrazolo[4,3-c]pyrazole (LLM-119) and its structural isomer 3,6-dinitropyrazolo[3,4-c]pyrazole-1,4(6H)-diamine were designed by structural reorientation of the fused pyrazole rings and their respective substituents (-NO2 and -NH2). Structural reorientation involves structural rearrangement which result in different structural isomers, employing this approach, six structural isomers of LLM-119 were achieved. The effect of structural reorientation (isomerisation and derivatives) on the enthalpy of formation, detonation properties, impact sensitivity, and density of these molecules is studied Computationally. The computational method used are detailed in the document and they yielded results that are close to the literature values with a relative error of 2% for enthalpy of formation, 2% for density, 0.05% for detonation velocity, and 4% for detonation pressure. The correlation of the structural reorientation to the calculated thermochemical and detonation properties of the molecules indicated that molecules with a -NO2 group attached to a Carbon atom and -NH2 connected to a Nitrogen atom maximize the enthalpy of formation and detonation velocity. The joining of pyrazole molecules has less effect on these parameters. It was seen that density and detonation pressure improved when both –NO2 or -NH2 functional groups were on the same side of the molecular structure. The structural reorientation gave rise to 3,4-dinitropyrazolo[3,4-c]pyrazole-1,6-diamine which exhibited optimal density and detonation performance compared to other molecules.

Keywords: LLM-119, fused rings, azole, structural isomers, detonation properties

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Authors: S. Iffat, B. Bose

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Concrete as a construction material is versatile because it displays high degree of fire-resistance. Concrete’s inherent ability to combat one of the most devastating disaster that a structure can endure in its lifetime, can be attributed to its constituent materials which make it inert and have relatively poor thermal conductivity. However, concrete structures must be designed for fire effects. Structural components should be able to withstand dead and live loads without undergoing collapse. The properties of high-strength concrete must be weighed against concerns about its fire resistance and susceptibility to spalling at elevated temperatures. In this paper, the causes, effects and some remedy of deterioration in concrete due to fire hazard will be discussed. Some cost effective solutions to produce a fire resistant concrete will be conversed through this paper.

Keywords: concrete, fire, spalling, temperature, compressive strength, density

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Authors: Yu-Jen Shih, Yao-Hui Hunag

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Electrocoagulation (EC) using metallic nickel foam as anode and cathode for the removal of boron from solution was studied. The electrolytic parameters included pH, current density, and initial boron concentration for optimizing the EC process. Experimental results showed that removal efficiency was increased by elevating pH from 4.0 to 8.0, and then decreased at higher pH. The electrolytic efficacy was not affected by current density. In respect of energy consumption, 1.25 mA/cm2 of current density was acceptable for an effective EC of boron, while increasing boric acid from 10 to 100 ppm-B did not impair removal efficiency too much. Cyclic voltammetry indicated that the oxide film, Ni(OH)2 and NiOOH, at specific overpotentials would result in less weight loss of anode than that predicted by the Faraday’s law. The optimal conditions under which 99.2% of boron was removed and less than 1 ppm-B remained in the electrolyte would be pH 8, four pairs of electrodes, and 1.25 mA/cm2 in 120 min as treating wastewaters containing 10 ppm-B. XRD and SEM characterization suggested that the granular crystallites of hydroxide precipitates was composed of theophrastite.

Keywords: borohydrides, hydrogen generation, NiOOH, electrocoagulation, cyclic voltammetry, boron removal

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Authors: N. G. Margiani, I. G. Kvartskhava, G. A. Mumladze, Z. A. Adamia

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Chemical doping with different elements and compounds at various amounts represents the most suitable approach to improve the superconducting properties of bismuth-based superconductors for technological applications. In this paper, the influence of partial substitution of Sr(BO₂)₂ for SrO on the phase formation kinetics and transport properties of (Bi,Pb)-2223 HTS has been studied for the first time. Samples with nominal composition Bi_1.7Pb_0.3Sr_2-xCa₂Cu₃O_y[Sr(BO₂)₂]_x, x=0, 0.0375, 0.075, 0.15, 0.25, were prepared by the standard solid state processing. The appropriate mixtures were calcined at 845 ^oC for 40 h. The resulting materials were pressed into pellets and annealed at 837 ^oC for 30 h in air. Superconducting properties of undoped (reference) and Sr(BO₂)₂-doped (Bi,Pb)-2223 compounds were investigated through X-ray diffraction (XRD), resistivity (ρ) and transport critical current density (J_c) measurements. The surface morphology changes in the prepared samples were examined by scanning electron microscope (SEM). XRD and J_c studies have shown that the low level Sr(BO₂)₂ doping (x=0.0375-0.075) to the Sr-site promotes the formation of high-T_c phase and leads to the enhancement of current carrying capacity in (Bi,Pb)-2223 HTS. The doped sample with x=0.0375 has the best performance compared to other prepared samples. The estimated volume fraction of (Bi,Pb)-2223 phase increases from ~25 % for reference specimen to ~70 % for x=0.0375. Moreover, strong increase in the self-field J_c value was observed for this dopant amount (J_c=340 A/cm²), compared to an undoped sample (J_c=110 A/cm²). Pronounced enhancement of superconducting properties of (Bi,Pb)-2223 superconductor can be attributed to the acceleration of high-T_c phase formation as well as the improvement of inter-grain connectivity by small amounts of Sr(BO₂)₂ dopant.

Keywords: bismuth-based superconductor, critical current density, phase formation, Sr(BO₂)₂ doping

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

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

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

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Authors: Acumsiri Tantikarnpanit

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This paper aims to examine the relationship between urbanization and income inequality in Thailand during the period 2002–2020. Using a panel of data for 76 provinces collected from Thailand’s National Statistical Office (Labor Force Survey: LFS), as well as geospatial data from the U.S. Air Force Defense Meteorological Satellite Program (DMSP) and the Visible Infrared Imaging Radiometer Suite Day/Night band (VIIRS-DNB) satellite for nineteen selected years. This paper employs two different definitions to identify urban areas: 1) Urban areas defined by Thailand's National Statistical Office (Labor Force Survey: LFS), and 2) Urban areas estimated using nighttime light data from the DMSP and VIIRS-DNB satellite. The second method includes two sub-categories: 2.1) Determining urban areas by calculating nighttime light density with a population density of 300 people per square kilometer, and 2.2) Calculating urban areas based on nighttime light density corresponding to a population density of 1,500 people per square kilometer. The empirical analysis based on Ordinary Least Squares (OLS), fixed effects, and random effects models reveals a consistent U-shaped relationship between income inequality and urbanization. The findings from the econometric analysis demonstrate that urbanization or population density has a significant and negative impact on income inequality. Moreover, the square of urbanization shows a statistically significant positive impact on income inequality. Additionally, there is a negative association between logarithmically transformed income and income inequality. This paper also proposes the inclusion of satellite imagery, geospatial data, and spatial econometric techniques in future studies to conduct quantitative analysis of spatial relationships.

Keywords: income inequality, nighttime light, population density, Thailand, urbanization

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Authors: Nizar Jawad Hadi, Sajad Abd Alabbas

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Because of their ability to encapsulate and release drugs in a controlled manner, microspheres fabricated from polymer emulsions using microfluidic devices have shown promise for drug delivery applications. In this study, the effects of velocity, density, viscosity, and surface tension, as well as channel diameter, on microsphere generation were investigated using Fluent Ansys software. The software was programmed with the physical properties of the polymer emulsion such as density, viscosity and surface tension. Simulation will then be performed to predict fluid flow and microsphere production and improve the design of drug delivery applications based on changes in these parameters. The effects of capillary and Weber numbers are also studied. The results of the study showed that the size of the microspheres can be controlled by adjusting the speed and diameter of the channel. Narrower microspheres resulted from narrower channel widths and higher flow rates, which could improve drug delivery efficiency, while smaller microspheres resulted from lower interfacial surface tension. The viscosity and density of the polymer emulsion significantly affected the size of the microspheres, ith higher viscosities and densities producing smaller microspheres. The loading and drug release properties of the microspheres created with the microfluidic technique were also predicted. The results showed that the microspheres can efficiently encapsulate drugs and release them in a controlled manner over a period of time. This is due to the high surface area to volume ratio of the microspheres, which allows for efficient drug diffusion. The ability to tune the manufacturing process using factors such as speed, density, viscosity, channel diameter, and surface tension offers a potential opportunity to design drug delivery systems with greater efficiency and fewer side effects.

Keywords: polymer emulsion, microspheres, numerical simulation, microfluidic device

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Authors: R. Rajeswari

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An investigation was carried out to know the SOC stock and its change over time in benchmark soils of different agroclimatic zones of Tamil Nadu. Roth.C model was used to assess SOC stock under existing and alternate cropping pattern. Soil map prepared on 1:50,000 scale from Natural Resources Information System (NRIS) employed under satellite data (IRS-1C/1D-PAN sharpened LISS-III image) was used to estimate SOC stock in different agroclimatic zones of Tamil Nadu. Fifteen benchmark soils were selected in different agroclimatic zones of Tamil Nadu based on their land use and the areal extent to assess SOC level and its change overtime. This revealed that, between eleven years of period (1997 - 2007). SOC buildup was higher in soils under horticulture system, followed by soils under rice cultivation. Among different agroclimatic zones of Tamil Nadu hilly zone have the highest SOC stock, followed by north eastern, southern, western, cauvery delta, north western, and high rainfall zone. Although organic carbon content in the soils of North eastern, southern, western, North western, Cauvery delta were less than high rainfall zone, the SOC stock was high. SOC density was higher in high rainfall and hilly zone than other agroclimatic zones of Tamil Nadu. Among low rainfall regions of Tamil Nadu cauvery delta zone recorded higher SOC density. Roth.C model was used to assess SOC stock under existing and alternate cropping pattern in viz., Periyanaickenpalayam series (western zone), Peelamedu series (southern zone), Vallam series (north eastern zone), Vannappatti series (north western zone) and Padugai series (cauvery delta zone). Padugai series recorded higher TOC, BIO, and HUM, followed by Periyanaickenpalayam series, Peelamedu series, Vallam series, and Vannappatti series. Vannappatti and Padugai series develop high TOC, BIO, and HUM under existing cropping pattern. Periyanaickenpalayam, Peelamedu, and Vallam series develop high TOC, BIO, and HUM under alternate cropping pattern. Among five selected soil series, Periyanaickenpalayam, Peelamedu, and Padugai series recorded 0.75 per cent TOC during 2025 and 2018, 2100 and 2035, 2013 and 2014 under existing and alternate cropping pattern, respectively.

Keywords: agro climatic zones, benchmark soil, land use, soil organic carbon

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Authors: Stephanie Watson, Fabrice Stephenson, Conrad Pilditch, Carolyn Lundquist

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Spatial data detailing both the distribution and density of functionally important marine species are needed to inform management decisions. Species distribution models (SDMs) have proven helpful in this regard; however, models often focus only on species occurrences derived from spatially expansive datasets and lack the resolution and detail required to inform regional management decisions. Boosted regression trees (BRT) were used to produce high-resolution SDMs (250 m) at two spatial scales predicting probability of occurrence, abundance (count per sample unit), density (count per km2) and uncertainty for seven coastal seafloor taxa that vary in habitat usage and distribution to examine prediction differences and implications for coastal management. We investigated if small scale regionally focussed models (82,000 km2) can provide improved predictions compared to data-rich national scale models (4.2 million km2). We explored the variability in predictions across model type (occurrence vs abundance) and model scale to determine if specific taxa models or model types are more robust to geographical variability. National scale occurrence models correlated well with broad-scale environmental predictors, resulting in higher AUC (Area under the receiver operating curve) and deviance explained scores; however, they tended to overpredict in the coastal environment and lacked spatially differentiated detail for some taxa. Regional models had lower overall performance, but for some taxa, spatial predictions were more differentiated at a localised ecological scale. National density models were often spatially refined and highlighted areas of ecological relevance producing more useful outputs than regional-scale models. The utility of a two-scale approach aids the selection of the most optimal combination of models to create a spatially informative density model, as results contrasted for specific taxa between model type and scale. However, it is vital that robust predictions of occurrence and abundance are generated as inputs for the combined density model as areas that do not spatially align between models can be discarded. This study demonstrates the variability in SDM outputs created over different geographical scales and highlights implications and opportunities for managers utilising these tools for regional conservation, particularly in data-limited environments.

Keywords: Benthic ecology, spatial modelling, multi-scalar modelling, marine conservation.

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Authors: Baghdasaryan Marinka

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Monitoring the distribution of electric power consumption in the technological process of ore grinding is conducted. As a result, the impacts of the mill filling rate, the productivity of the ore supply, the volumetric density of the grinding balls, the specific density of the ground ore, and the relative speed of the mill rotation on the specific consumption of electric power have been studied. The power and technological factors affecting the reactive power generated by the synchronous motors, operating within the technological scheme are studied. A block diagram for evaluating the power consumption modes of the technological process is presented, which includes the analysis of the technological scheme, the determination of the place and volumetric density of the ore-grinding mill, the evaluation of the technological and power factors affecting the energy saving process, as well as the assessment of the electric power standards.

Keywords: electric power standard, factor, ore grinding, power consumption, reactive power, technological

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Authors: Rajendra Kumar

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We study the Electronic spectral density of a double coupled quantum dots sandwich between superconducting leads, where one of the superconducting leads (QD1) are connected with left superconductor lead and (QD1) also connected right superconductor lead. (QD1) and (QD2) are coupling to each other. The electronic spectral density through a quantum dots between superconducting leads having s-wave symmetry of the superconducting order parameter. Such junction is called superconducting –quantum dot (S-QD-S) junction. For this purpose, we have considered a renormalized Anderson model that includes the double coupled of the superconducting leads with the quantum dots level and an attractive BCS-type effective interaction in superconducting leads. We employed the Green’s function technique to obtain superconducting order parameter with the BCS framework and Ambegaoker-Baratoff formalism to analyze the electronic spectral density through such (S-QD-S) junction. It has been pointed out that electronic spectral density through such a junction is dominated by the attractive the paring interaction in the leads, energy of the level on the dot with respect to Fermi energy and also on the coupling parameter of the two in an essential way. On the basis of numerical analysis we have compared the theoretical results of electronic spectral density with the recent transport existing theoretical analysis. QDs is the charging energy that may give rise to effects based on the interplay of Coulomb repulsion and superconducting correlations. It is, therefore, an interesting question to ask how the discrete level spectrum and the charging energy affect the DC and AC Josephson transport between two superconductors coupled via a QD. In the absence of a bias voltage, a finite DC current can be sustained in such an S-QD-S by the DC Josephson effect.

Keywords: quantum dots, S-QD-S junction, BCS superconductors, Anderson model

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Authors: Jukka Heinonen

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Higher density reduces distances, private car dependency and thus reduces greenhouse gas emissions (GHGs). As a result, increased density has been given a central role among urban development targets. However, it is not just travel behavior that changes along with density. Rather, the consumption patterns, or overall lifestyles, change along with changing urban structure, particularly with changing housing types and consumption opportunities. Furthermore, elevated consumption of services, more frequent flying and less intra-household sharing have been shown to potentially outweigh the gains from reduced driving in more dense urban settlements. In this study, the geography of carbon footprints (CFs) in California is analyzed paying close attention to the household size differences and the resulting economies-of-scale advantages and disadvantages. A hybrid life cycle assessment (LCA) framework is employed together with consumer expenditure data to assess the CFs. According to the study, small urban households have the highest CFs in California. Their transport related emissions are significantly lower than those of the residents of less urbanized areas, but higher emissions from other consumption categories, together with the low degree of sharing of goods, overweigh the gains. Two functional units, per capita and per household, are used to analyze the CFs and to demonstrate the importance of household size. The lifestyle impacts visible through the consumption data are also discussed. The study suggests that there are still significant gaps in our understanding of the premises of low-carbon human settlements.

Keywords: carbon footprint, life cycle assessment, lifestyle, household size, consumption, economies-of-scale

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Authors: Neetu Malik, Sharad Shrivastava, Subrata Bandhu Ghosh

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Biocomposite materials were fabricated using mixing biodegradable polymer polycaprolactone (PCL) and Thermally Exfoliated Graphene Oxide (TEGO) through solution casting. Various samples of biocomposite films were prepared by varying the TEGO wt% composition by 0.1%, 0.5%, 1% and 1.5%. Thereafter, the density and water absorption of the composites were investigated with respect to immersion time in water. The moisture absorption results show that with an increase in weight percentage (from 0.1 to wt 1.5%) of TEGO within the biopolymer films, the absorption value of bio-nanocomposite films reduced rapidly from 27.4% to 14.3%. The density of hybrid composites also increased with increase in weight percentage of TEGO. These results indicate that the optimized composition of constituents in composite membrane could effectively reduce the anhydrous conditions of bio-composite film.

Keywords: thermally exfoliated graphene oxide, PCL, water absorption, density

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Authors: T. Zergoug, S. E. H. Abaidia, A. Nedjar, M. Y. Mokeddem

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Physical properties of uranium di-nitride (UN2) were investigated in detail using first principles calculations based on density functional theory. To treat the strong correlation effects caused by 5f Uranium valence electrons, on-site Coulomb interaction correction via the Hubbard-like term, U (DFT+U) was employed. The UN2 structural, mechanical and thermodynamic properties were calculated within DFT and Various U of DFT+U approach. The Perdew–Burke–Ernzerhof (PBE.5.2) version of the generalized gradient approximation (GGA) is used to describe the exchange-correlation with the projector-augmented wave (PAW) pseudo potentials. A comparative study shows that results are improved by using the Hubbard formalism for a certain U value correction like the structural parameter. For some physical properties the variation versus Hubbard U is strong like Young modulus but for others it is weakly noticeable such as the density of state (DOS) or bulk modulus. We noticed also that up from U=7.5 eV, elastic results become not conform to the cubic cell elastic criteria since the C44 values turn out to be negative.

Keywords: uranium diNitride, UN2, DFT+U, elastic properties

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Authors: E. M. D. Akuoko, Eliana Vasquez Osorio, Marcel Van Herk, Marianne Aznar

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Radiotherapy is an integral part of treatment for many patients with breast cancer. However, side effects can occur, e.g., fibrosis or erythema. If patients at higher risks of radiation-induced side effects could be identified before treatment, they could be given more individual information about the risks and benefits of radiotherapy. We hypothesize that breast density is correlated with the risk of side effects and present a novel method for automatic evaluation based on radiotherapy planning CT scans. Methods: 799 supine CT scans of breast radiotherapy patients were available from the REQUITE dataset. The methodology was first established in a subset of 114 patients (cohort 1) before being applied to the whole dataset (cohort 2). All patients were scanned in the supine position, with arms up, and the treated breast (ipsilateral) was identified. Manual experts contour available in 96 patients for both the ipsilateral and contralateral breast in cohort 1. Breast tissue was segmented using atlas-based automatic contouring software, ADMIRE® v3.4 (Elekta AB, Sweden). Once validated, the automatic segmentation method was applied to cohort 2. Breast density was then investigated by thresholding voxels within the contours, using Otsu threshold and pixel intensity ranges based on Hounsfield units (-200 to -100 for fatty tissue, and -99 to +100 for fibro-glandular tissue). Volumetric breast density (VBD) was defined as the volume of fibro-glandular tissue / (volume of fibro-glandular tissue + volume of fatty tissue). A sensitivity analysis was performed to verify whether calculated VBD was affected by the choice of breast contour. In addition, we investigated the correlation between volumetric breast density (VBD) and patient age and breast size. VBD values were compared between ipsilateral and contralateral breast contours. Results: Estimated VBD values were 0.40 (range 0.17-0.91) in cohort 1, and 0.43 (0.096-0.99) in cohort 2. We observed ipsilateral breasts to be denser than contralateral breasts. Breast density was negatively associated with breast volume (Spearman: R=-0.5, p-value < 2.2e-16) and age (Spearman: R=-0.24, p-value = 4.6e-10). Conclusion: VBD estimates could be obtained automatically on a large CT dataset. Patients’ age or breast volume may not be the only variables that explain breast density. Future work will focus on assessing the usefulness of VBD as a predictive variable for radiation-induced side effects.

Keywords: breast cancer, automatic image segmentation, radiotherapy, big data, breast density, medical imaging

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Authors: A. Chouaih, N. Benhalima, N. Boukabcha, R. Rahmani, F. Hamzaoui

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Zwitterionic compounds have received the interest of chemists and physicists due to their applications as nonlinear optical materials. Recently, zwitterionic compounds exhibiting high nonlinear optical activity have been investigated. In this context, the molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. In this crystal, the molecules form dimers via intermolecular hydrogen bonds. The dimers are further linked by C–H...O hydrogen bonds into chains along the c crystallographic axis. This study has also allowed us to determine various nonlinear optical properties such as molecular electrostatic potential, polarizability, and hyperpolarizability of the title compound.

Keywords: organic compounds, polarizability, hyperpolarizability, dipole moment

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Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

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A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA).

Keywords: computational chemistry, density functional theory, crystallography, molecular docking, molecular structure, powder x-ray diffraction, single crystal x-ray diffraction

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Authors: Franky Michael Hamonangan Siagian, Affan Maulana, Himawan Tri Bayu Murti Petrus, Widi Astuti

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In this study, the feasibility of the direct electrowinning method was used to produce zero-valent iron from red mud. The bauxite residue sample came from the Tayan mine, Indonesia, which contains high hematite (Fe₂O₃). Before electrolysis, the samples were characterized by various analytical techniques (ICP-AES, SEM, XRD) to determine their chemical composition and mineralogy. The direct electrowinning method of red mud suspended in NaOH was introduced at low temperatures ranging from 30 - 110 °C. Variations of current density, red mud: NaOH ratio and temperature were carried out to determine the optimum operation of the direct electrowinning process. Cathode deposits and residues in electrochemical cells were analyzed using XRD, XRF, and SEM to determine the chemical composition and current recovery. The low-temperature electrolysis current efficiency on Redmud can reach 20% recovery at a current density of 920,945 A/m². The moderate performance of the process was investigated with red mud, which was attributed to the troublesome adsorption of red mud particles on the cathode, making the reduction far less efficient than that with hematite.

Keywords: red mud, electrochemical reduction, Iron production, hematite

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Authors: Fatemeh Safdari, Amirnaser Shamkhali, Gholamabbas Parsafar

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Carbon nanostructures are of great importance in academic research and industry, which can be mentioned to chemical sensors, catalytic processes, pharmaceutical and environmental issues. Common point in all of these applications is the occurrence of adsorption of molecules on these structures. Important carbon nanostructures in this case are mainly nanotubes and graphene. To modify pure graphene, recently, many experimental and theoretical studies have carried out to investigate of metal adsorption on graphene. In this work, the adsorption of CO molecules on pure graphene and on metal adatom on graphene surface has been simulated based on density functional theory (DFT). All calculations were performed by PBE functional and Troullier-Martins pseudopotentials. Density of states (DOS) for graphene-CO, graphen and CO around the Fermi energy has been moved and very small mixing occured which implies the physisorption of CO on the bare graphen surface. While, the results have showed that CO adsorption on transition-metal adatom on graphene surface is chemisorption.

Keywords: adsorption, density functional theory, graphene, metal adatom

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Authors: Yaping Zhao

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In the present study, the exact solutions for the steady response of quasi-linear systems under non-white wide-band random excitation are considered by means of the stochastic averaging method. The non linearity of the systems contains the power-law damping and the cross-product term of the power-law damping and displacement. The drift and diffusion coefficients of the Fokker-Planck-Kolmogorov (FPK) equation after averaging are obtained by a succinct approach. After solving the averaged FPK equation, the joint probability density function and the marginal probability density function in steady state are attained. In the process of resolving, the eigenvalue problem of ordinary differential equation is handled by integral equation method. Some new results are acquired and the novel method to deal with the problems in nonlinear random vibration is proposed.

Keywords: random vibration, stochastic averaging method, FPK equation, transition probability density

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Authors: Ghunchq Khan

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The increase in greenhouse gas (GHGs) emissions is a main environmental problem. Diverse human activities and inappropriate economic growth have stimulated a trade-off between economic growth and environmental deterioration all over the world. The impact of economic growth on the environment has received attention as global warming and environmental problems have become more serious. The focus of this study is on carbon footprints (production and consumption) and analyses the impact of GDP per capita on carbon footprints. A balanced panel of 99 countries from 2000 to 2016 is estimated by employing autoregressive distributed lags (ARDL) model – mean group (MG) and pooled mean group (PMG) estimators. The empirical results indicate that GDP per capita has a significant and positive impact in the short run but a negative effect in the long run on the carbon footprint of production in high-income countries by controlling trade openness, industry share, biological capacity, and population density. At the same time, GDP per capita has a significant and positive impact in both the short and long run on the carbon footprint of the production of non-high-income countries. The results also indicate that GDP per capita negatively impacts the carbon footprint of consumption for high-income countries; on the other hand, the carbon footprint of consumption increases as GDP per capita grows in non-high-income countries.

Keywords: ARDL, carbon footprint, economic growth, industry share, trade openness

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

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

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

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Authors: Sam Weber, Deepak Mishra, Susan Wilde, Elizabeth Kramer

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The frequency and severity of cyanobacteria harmful blooms (CyanoHABs) have been increasing over time, with point and non-point source eutrophication and shifting climate paradigms being blamed as the primary culprits. Excessive nutrients, warm temperatures, quiescent water, and heavy and less regular rainfall create more conducive environments for CyanoHABs. CyanoHABs have the potential to produce a spectrum of toxins that cause gastrointestinal stress, organ failure, and even death in humans and animals. To promote enhanced, proactive CyanoHAB management, risk modeling using geospatial tools can act as predictive mechanisms to supplement current CyanoHAB monitoring, management and mitigation efforts. The risk maps would empower water managers to focus their efforts on high risk water bodies in an attempt to prevent CyanoHABs before they occur, and/or more diligently observe those waterbodies. For this research, exploratory spatial data analysis techniques were used to identify the strongest predicators for CyanoHAB blooms based on remote sensing-derived cyanobacteria cell density values for 771 waterbodies in the Georgia Piedmont and landscape characteristics of their watersheds. In-situ datasets for cyanobacteria cell density, nutrients, temperature, and rainfall patterns are not widely available, so free gridded geospatial datasets were used as proxy variables for assessing CyanoHAB risk. For example, the percent of a watershed that is agriculture was used as a proxy for nutrient loading, and the summer precipitation within a watershed was used as a proxy for water quiescence. Cyanobacteria cell density values were calculated using atmospherically corrected images from the European Space Agency’s Sentinel-2A satellite and multispectral instrument sensor at a 10-meter ground resolution. Seventeen explanatory variables were calculated for each watershed utilizing the multi-petabyte geospatial catalogs available within the Google Earth Engine cloud computing interface. The seventeen variables were then used in a multiple linear regression model, and the strongest predictors of cyanobacteria cell density were selected for the final regression model. The seventeen explanatory variables included land cover composition, winter and summer temperature and precipitation data, topographic derivatives, vegetation index anomalies, and soil characteristics. Watershed maximum summer temperature, percent agriculture, percent forest, percent impervious, and waterbody area emerged as the strongest predictors of cyanobacteria cell density with an adjusted R-squared value of 0.31 and a p-value ~ 0. The final regression equation was used to make a normalized cyanobacteria cell density index, and a Jenks Natural Break classification was used to assign waterbodies designations of low, medium, or high risk. Of the 771 waterbodies, 24.38% were low risk, 37.35% were medium risk, and 38.26% were high risk. This study showed that there are significant relationships between free geospatial datasets representing summer maximum temperatures, nutrient loading associated with land use and land cover, and the area of a waterbody with cyanobacteria cell density. This data analytics approach to CyanoHAB risk assessment corroborated the literature-established environmental triggers for CyanoHABs, and presents a novel approach for CyanoHAB risk mapping in waterbodies across the greater southeastern United States.

Keywords: cyanobacteria, land use/land cover, remote sensing, risk mapping

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Authors: H. T. Le Luong, C. Hénaux, F. Messine, G. Bueno-Mariani, S. Mollov, N. Voyer

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This paper presents a comparative study of different modular brushless wound rotor synchronous machine (MB-WRSM). The goal of the study is to highlight the structure which offers the best fault tolerant capability and the highest output performances. The fundamental winding factor is calculated by using the method based on EMF phasors as a significant criterion to select the preferred number of phases, stator slots, and poles. With the limited number of poles for a small machine (3.67kW/7000rpm), 15 different machines for preferred phase/slot/pole combinations are analyzed using two-dimensional (2-D) finite element method and compared according to three criteria: torque density, torque ripple and efficiency. The 7phase/7slot/6pole machine is chosen with the best compromise of high torque density, small torque ripple (3.89%) and high nominal efficiency (95%). This machine is then compared with a reference design surface permanent magnet synchronous machine (SPMSM). In conclusion, this paper provides an electromagnetic analysis of a new brushless wound-rotor synchronous machine using multiphase non-overlapping fractional slot double layer winding. The simulation results are discussed and demonstrate that the MB-WRSM presents interesting performance features, with overall performance closely matching that of an equivalent SPMSM.

Keywords: finite element method (FEM), machine performance, modular wound rotor synchronous machine, non-overlapping concentrated winding

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Authors: M. Mesrouk, A. Hadj Arab

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This work allows highlight the effect of dust on the absorption of the optical spectrum on the photovoltaic module, the effect of the particles dust presence on the photovoltaic modules have been a microscopic scale studied with COMSOL Multi-physic software simulation. In this paper, we have supposed the dust layer as a diffraction network repetitive optical structure characterized by the spacing between particle which represented by 'd' and the simulated structure (air-dust particle-glass). In this study we can observe the relationship between the wavelength and the particle spacing, the simulation shows us that the maximum wavelength transmission value corresponding, λ0 = 400nm, which represent the spacing value between the particles dust, d = 400 nm. In fact, we can observe that while increase dust layer density the wavelength transmission value decrease, there is a relationship between the density and wavelength value which can be absorbed in a dusty photovoltaic panel.

Keywords: dust effect, photovoltaic module, spectral absorption, wavelength transmission

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Authors: Omolola Soji-Omoniwa, Babasoji Omoniwa

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The hypolipidemic effect of leaf essential oil of Citrus sinensis in alloxan–induced diabetic rats was evaluated. Forty albino rats (150–200 g) were randomly selected into 4 groups of 10 rats each, representing Normal Control, Diabetic Control, Diabetic treated with 14.2 mg/kg body weight Metformin and Diabetic treated with 110 mg/kg body weight leaf essential oil of Citrus sinensis. Diabetes was induced in the animals by intraperitoneal administration of single dose alloxan monohydrate (150 mg/kg body weight). The leaf essential oil of Citrus sinensis was administered every other day to the Diabetic rats for a period of 15 days. The effects of leaf essential oil on High Density Lipoprotein (HDL), Low Density Lipoprotein (LDL), Trigylcerides and Cholesterol were evaluated. A significant reduction (p <0.05) in LDL, Triglycerides and cholesterol levels and a significant increase (p<0 .05) in HDL was observed. Leaf essential oil of Citrus sinensis possesses hypolipidemic properties.

Keywords: Citrus sinensis, Diabetes mellitus, hypolipidemic, leaf essential oil

Procedia PDF Downloads 444