Search results for: material chemistry modeling

Authors: Chris Thurlbourne

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Due to the continual demand for material to build, and a limit of good environmental material credentials of 'normal' building materials, there is a need to look at new and reconditioned material types - both biogenic and non-biogenic - and a field of research that accompanies this. This research development focuses on biogenic and non-biogenic material engineering and the impact of our environment on new and reconditioned material types. In our building industry and all the industries involved in constructing our built environment, building material types can be broadly categorized into two types, biogenic and non-biogenic material properties. Both play significant roles in shaping our built environment. Regardless of their properties, all material types originate from our earth, whereas many are modified through processing to provide resistance to 'forces of nature', be it rain, wind, sun, gravity, or whatever the local environmental conditions throw at us. Modifications are succumbed to offer benefits in endurance, resistance, malleability in handling (building with), and ergonomic values - in all types of building material. We assume control of all building materials through rigorous quality control specifications and regulations to ensure materials perform under specific constraints. Yet materials confront an external environment that is not controlled with live forces undetermined, and of which materials naturally act and react through weathering, patination and discoloring, promoting natural chemical reactions such as rusting. The purpose of the paper is to present recent research that explores the after-life of specific new and reconditioned biogenic and non-biogenic material types and how the understanding of materials' natural processes of transformation when exposed to the external climate, can inform initial design decisions. With qualities to receive in a transient and contingent manner, ecological relationships between material, the colonizing organisms and resulting performances invite opportunities for new design explorations for the benefit of both the needs of human society and the needs of our natural environment. The research follows designing for the benefit of both and engaging in both biogenic and non-biogenic material engineering whilst embracing the continual demand for colonization - human and environment, and the aptitude of a material to be colonized by one or several groups of living organisms without necessarily undergoing any severe deterioration, but embracing weathering, patination and discoloring, and at the same time establishing new habitat. The research follows iterative prototyping processes where knowledge has been accumulated via explorations of specific material performances, from laboratory to construction mock-ups focusing on the architectural qualities embedded in control of production techniques and facilitating longer-term patinas of material surfaces to extend the aesthetic beyond common judgments. Experiments are therefore focused on how the inherent material qualities drive a design brief toward specific investigations to explore aesthetics induced through production, patinas and colonization obtained over time while exposed and interactions with external climate conditions.

Keywords: biogenic and non-biogenic, natural processes of transformation, colonization, patina

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Authors: Hassiba Benguergoura, Kamal Chanane, Sâad Moulay

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Pervaporation (PV), a membrane-based separation technology, has gained much attention because of its energy saving capability and low-cost, especially for separation of azeotropic or close-boiling liquid mixtures. There are two crucial issues for industrial application of pervaporation process. The first is developing membrane material and tailoring membrane structure to obtain high pervaporation performances. The second is modeling pervaporation transport to better understand of the above-mentioned structure–pervaporation relationship. Many models were proposed to predict the mass transfer process, among them, solution-diffusion model is most widely used in describing pervaporation transport including preferential sorption, diffusion and evaporation steps. For modeling pervaporation transport, the permeation flux, which depends on the solubility and diffusivity of components in the membrane, should be obtained first. Traditionally, the solubility was calculated according to the Flory–Huggins theory. Separation of the benzene (Bz)/cyclohexane (Cx) mixture is industrially significant. Numerous papers have been focused on the Bz/Cx system to assess the PV properties of membrane materials. Membranes with both high permeability and selectivity are desirable for practical application. Several new polymers have been prepared to get both high permeability and selectivity. Styrene-butadiene rubbers (SBR), dense membranes cross-linked by chloromethylation were used in the separation of benzene/cyclohexane mixtures. The impact of chloromethylation reaction as a new method of cross-linking SBR on the pervaporation performance have been reported. In contrast to the vulcanization with sulfur, the cross-linking takes places on styrene units of polymeric chains via a methylene bridge. The partial pervaporative (PV) fluxes of benzene/cyclohexane mixtures in styrene-butadiene rubber (SBR) were predicted using Fick's first law. The predicted partial fluxes and the PV separation factor agreed well with the experimental data by integrating Fick's law over the benzene concentration. The effects of feed concentration and operating temperature on the predicted permeation flux by this proposed model are investigated. The predicted permeation fluxes are in good agreement with experimental data at lower benzene concentration in feed, but at higher benzene concentration, the model overestimated permeation flux. The predicted and experimental permeation fluxes all increase with operating temperature increasing. Solvent sorption levels for benzene/ cyclohexane mixtures in a SBR membrane were determined experimentally. The results showed that the solvent sorption levels were strongly affected by the feed composition. The Flory- Huggins equation generates higher R-square coefficient for the sorption selectivity.

Keywords: benzene, cyclohexane, pervaporation, permeation, sorption modeling, SBR

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Authors: Blessing Olamide Taiwo, Andrew Palangio, Chirag Savaliya, Jenil Patel

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Oversized material resulting from blasting presents a notable drawback in the transportation of run-off-mine material due to increased expenses associated with handling, decreased efficiency in loading, and greater wear on digging equipment. Its irregular size and weight demand additional resources and time for secondary breakage, impacting overall productivity and profitability. This paper addresses the limitations of interpreting image analysis software results and applying them to the assessment of blast-generated oversized materials. This comprehensive guide utilizes both ortho mosaic and digital photos to provide critical approaches for optimizing fragmentation analysis and improving decision-making in mining operations. It briefly covers post-blast assessment, blast block heat map interpretation, and material loading decision-making recommendations.

Keywords: blast result assessment, WipFrag, oversize identification, orthomosaic images, production optimization

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Authors: Carolin Anna Joy, Rohith K. R, Rehin Sulay, Parvathy Santhoshkumar, G.Anil Kumar, Vibin Ipe Thomas

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Ullmann coupling reactions are gaining great relevance owing to their contribution in the synthesis of biologically and pharmaceutically important compounds. Palladium and many other heavy metals have proven their excellent ability in coupling reaction, but the toxicity matters. The first-row transition metal also possess toxicity, except in the case of iron and manganese. The suitability of manganese as a catalyst is achieving great interest in oxidation, reduction, C-H activation, coupling reaction etc. In this presentation, we discuss the thermo chemistry of ligand free manganese catalyzed C-O coupling reaction between phenol and aryl halide for the synthesis of biaryl ethers using Density functional theory techniques. The mechanism involves an oxidative addition-reductive elimination step. The transition state for both the step had been studied and confirmed using Intrinsic Reaction Coordinate (IRC) calculation. The barrier height for the reaction had also been calculated from the rate determining step. The possibility of other mechanistic way had also been studied. To achieve further insight into the mechanism, substrate having various functional groups is considered in our study to direct their effect on the feasibility of the reaction.

Keywords: Density functional theory, Molecular Modeling, ligand free, biaryl ethers, Ullmann coupling

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Authors: Srikanth Korla, Mahesh Sharnangat

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Composite materials are being widely used in Aerospace, Naval, Defence and other branches of engineering applications. Studies on natural fibers is another emerging research area as they are available in abundance, and also due to their eco-friendly in nature. India being one of the major producer of coir, there is always a scope to study the possibilities of exploring coir as reinforment, and with different combinations of other elements of the composite. In present investigation effort is made to utilize properties possessed by natural fiber and make them enable with polymer/epoxy resin. In natural fiber coconut coir is used as reinforcement fiber in epoxy resin with varying weight percentages of fiber and filler material. Titanium dioxide powder (TiO2) is used as filler material with varying weight percentage including 0%, 2% and 4% are considered for experimentation. Environmental effects on the performance of the composite plate are also studied and presented in this project work; Moisture absorption test for composite specimens is conducted using different solvents including Kerosene, Mineral Water and Saline Water, and its absorption capacity is evaluated. Analysis is carried out in different combinations of Coir as fiber and TiO2 as filler material, and the best suitable composite material considering the strength and environmental effects is identified in this work. Therefore, the significant combination of the composite material is with following composition: 2% TiO2 powder 15% of coir fibre and 83% epoxy, under unique mechanical and environmental conditions considered in the work.

Keywords: composite materials, moisture test, filler material, natural fibre composites

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Authors: Harika Dasari, Eric Eisenbraun

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The present study models the role of electrode structural characteristics on the thermal behavior of lithium-ion batteries. Preliminary modeling runs have employed a 1D lithium-ion battery coupled to a two-dimensional axisymmetric model using silicon as the battery anode material. The two models are coupled by the heat generated and the average temperature. Our study is focused on the silicon anode particle sizes and it is observed that silicon anodes with nano-sized particles reduced the temperature of the battery in comparison to anodes with larger particles. These results are discussed in the context of the relationship between particle size and thermal transport properties in the electrode.

Keywords: particle size, NMC, silicon, heat generation, separator

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Authors: Juraj Beniak, Ľubomír Šooš, Peter Križan, Miloš Matúš

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Within Rapid Prototyping technologies are used many types of materials. Many of them are recyclable but there are still as plastic like, so practically they do not degrade in the landfill. Polylactic acid (PLA) is one of the special plastic materials which are biodegradable and also available for 3D printing within Fused Deposition Modelling (FDM) technology. The question is, if the mechanical properties of produced models are comparable to similar technical plastic materials which are usual for prototype production. Presented paper shows the experiments results for tensile strength measurements for specimens prepared with different 3D printer settings and model orientation. Paper contains also the comparison of tensile strength values with values measured on specimens produced by conventional technologies as injection moulding.

Keywords: 3D printing, biodegradable plastic, fused deposition modeling, PLA plastic, rapid prototyping

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Authors: Abul Bashar

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The recent surge in the adoption of cloud computing systems by various organizations has brought forth the challenge of evaluating their performance. One of the major issues faced by the cloud service providers and customers is to assess the ability of cloud computing systems to provide the desired services in accordance to the QoS and SLA constraints. To this end, an opportunity exists to develop means to ensure that the desired performance levels of such systems are met under simulated environments. This will eventually minimize the service disruptions and performance degradation issues during the commissioning and operational phase of cloud computing infrastructure. However, it is observed that several simulators and modelers are available for simulating the cloud computing systems. Therefore, this paper presents a critical evaluation of the state-of-the-art modeling and simulation frameworks applicable to cloud computing systems. It compares the prominent simulation frameworks in terms of the API features, programming flexibility, operating system requirements, supported services, licensing needs and popularity. Subsequently, it provides recommendations regarding the choice of the most appropriate framework for researchers, administrators and managers of cloud computing systems.

Keywords: cloud computing, modeling framework, performance evaluation, simulation tools

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Authors: Aylin Sahin, Yasemin Kilic, Abdulkadir Sari, Burcu Duymaz, Mustafa Kara

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Foam glass is an innovative material which composed of glass and carbon/carbonate based minerals; and has incomparable properties like light weight, high thermal insulation and cellular structure with sufficient rigidity. In the present study, the effects of the glass type and mineral addition on the foam glass properties were investigated. Nano sized SiC was fixed as foaming agent at the whole of the samples, mixed glass waste and sheet glass were selectively used as glass sources; finally Al₂O₃ was optionally used as mineral additive. These raw material powders were mixed homogenously, pressed at same pressure and sintered at same schedule. Finally, obtained samples were characterized based on the required properties of foam glass material, and optimum results were determined. At the end of the study, 0.049 W/mK thermal conductivity, 72 % porosity, and 0.21 kg/cm² apparent density with 2.41 MPa compressive strength values were achieved with using nano sized SiC, sheet glass and Al₂O₃ mineral additive. It can be said that the foam glass materials can be preferred as an alternative insulation material rather than polymeric based conventional insulation materials because of supplying high thermal insulation properties without containing unhealthy chemicals and burn risks.

Keywords: foam glass, foaming, silicon carbide, waste glass

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Authors: Nadia Sid, Alan Taylor, Marion Bourebrab

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The construction sector is on the critical path to decarbonise the European economy by 2050. In order to achieve this objective it must enable reducing its CO2 emission by 90% and its energy consumption by as much as 50%. For this reason, a new class of low environmental impact construction materials named “eco-material” are becoming increasingly important in the struggle against climate change. A European funded collaborative project ISOBIO coordinated by TWI is aimed at taking a radical approach to the use of bio-based aggregates to create novel construction materials that are usable in high volume in using traditional methods, as well as developing markets such as exterior insulation of existing house stocks. The approach taken for this project is to use finely chopped material protected from bio-degradation through the use of functionalized silica nanoparticles. TWI is exploring the development of novel inorganic-organic hybrid nano-materials, to be applied as a surface treatment onto bio-based aggregates. These nanoparticles are synthesized by sol-gel processing and then functionalised with silanes to impart multifunctionality e.g. hydrophobicity, fire resistance and chemical bonding between the silica nanoparticles and the bio-based aggregates. This talk will illustrate the approach taken by TWI to design the functionalized silica nanoparticles by using a material-by-design approach. The formulation and synthesize process will be presented together with the challenges addressed by those hybrid nano-materials. The results obtained with regards to the water repellence and fire resistance will be displayed together with preliminary public results of the ISOBIO project. (This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 641927).

Keywords: bio-sourced material, composite material, durable insulation panel, water repellent material

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Authors: Samuele Abagnato, Lucia Rigamonti

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Life-Cycle-Assessment (LCA) is an effective tool to quantify the environmental impacts of reuse models and recycling technologies for textiles. In this work, publications in the last ten years about LCA on textile waste are classified according to location, goal and scope, functional unit, waste composition, impact assessment method, impact categories, and sensitivity analysis. Twenty papers have been selected: 50% are focused only on recycling, 30% only on reuse, the 15% on both, while only one paper considers only the final disposal of the waste. It is found that reuse is generally the best way to decrease the environmental impacts of textiles waste management because of the avoided impacts of manufacturing a new item. In the comparison between a product made with recycled yarns and a product from virgin materials, in general, the first option is less impact, especially for the categories of climate change, water depletion, and land occupation, while for other categories, such as eutrophication or ecotoxicity, under certain conditions the impacts of the recycled fibres can be higher. Cultivation seems to have quite high impacts when natural fibres are involved, especially in the land use and water depletion categories, while manufacturing requires a remarkable amount of electricity, with its associated impact on climate change. In the analysis of the reuse processes, relevant importance is covered by the laundry phase, with water consumption and impacts related to the use of detergents. About the sensitivity analysis, it can be stated that one of the main variables that influence the LCA results and that needs to be further investigated in the modeling of the LCA system about this topic is the substitution rate between recycled and virgin fibres, that is the amount of recycled material that can be used in place of virgin one. Related to this, also the yield of the recycling processes has a strong influence on the results of the impact. The substitution rate is also important in the modeling of the reuse processes because it represents the number of avoided new items bought in place of the reused ones. Another aspect that appears to have a large influence on the impacts is consumer behaviour during the use phase (for example, the number of uses between two laundry cycles). In conclusion, to have a deeper knowledge of the impacts of a life-cycle approach of textile waste, further data and research are needed in the modeling of the substitution rate and of the use phase habits of the consumers.

Keywords: environmental impacts, life-cycle-assessment, textiles recycling, textiles reuse, textiles waste management

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Authors: M. Imran Hossen Khan, M. Mahiuddin, M. A. Karim

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Drying is a food processing technique where simultaneous heat and mass transfer take place from surface to the center of the sample. Deformation of food materials during drying is a common physical phenomenon which affects the textural quality and taste of the dried product. Most of the plant-based food materials are porous and hygroscopic in nature that contains about 80-90% water in different cellular environments: intercellular environment and intracellular environment. Transport of this cellular water has a significant effect on material deformation during drying. However, understanding of the scale of deformation is very complex due to diverse nature and structural heterogeneity of food material. Knowledge about the effect of transport of cellular water on deformation of material during drying is crucial for increasing the energy efficiency and obtaining better quality dried foods. Therefore, the primary aim of this work is to investigate the effect of intracellular water transport on material deformation during drying. In this study, apple tissue was taken for the investigation. The experiment was carried out using 1H-NMR T2 relaxometry with a conventional dryer. The experimental results are consistent with the understanding that transport of intracellular water causes cellular shrinkage associated with the anisotropic deformation of whole apple tissue. Interestingly, it is found that the deformation of apple tissue takes place at different stages of drying rather than deforming at one time. Moreover, it is found that the penetration rate of heat energy together with the pressure gradient between intracellular and intercellular environments is the responsible force to rupture the cell membrane.

Keywords: heat and mass transfer, food material, intracellular water, cell rupture, deformation

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Authors: Valdênia Carvalho e Almeida

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The goal of the present study is to investigate the semantic preference of the most frequent adjectives in research articles through a corpus-based analysis of texts published in journals in Applied Linguistics (AL). The corpus used in this study contains texts published in the period from 2014 to 2018 in the three journals: Language Learning and Technology; English for Academic Purposes, and TESOL Quaterly, totaling more than one million words. A corpus-based analysis was carried out on the corpus to identify the most frequent adjectives that co-occurred in the three journals. By observing the concordance lines of the adjectives and analyzing the words they associated with, the semantic preferences of each adjective were determined. Later, the AL corpus analysis was compared to the investigation of the same adjectives in a corpus of Chemistry. This second part of the study aimed to identify possible differences and similarities between the two corpora in relation to the use of the adjectives in research articles from both areas. The results show that there are some preferences which seem to be closely related not only to the academic genre of the texts but also to the specific domain of the discipline and, to a lesser extent, to the context of research in each journal. This research illustrates a possible contribution of Corpus Linguistics to explore the concept of semantic preference in more detail, considering the complex nature of the phenomenon.

Keywords: applied linguistics, corpus linguistics, chemistry, research article, semantic preference

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Authors: Zharama M. Llarena

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Green chemistry for plant extraction of active principles is the main interest of many researchers concerned with climate change. While classical organic solvents are detrimental to our environment, greener alternatives to ionic liquids are very promising for sustainable organic chemistry. This study focused on the determination of functional groups observed in the main constituents from the ionic liquid extracts of Coleus aromaticus Benth leaves using FT-IR Spectroscopy. Moreover, this research aimed to determine the best ionic liquid that can separate functionalized plant constituents from the leaves Coleus aromaticus Benth using Fourier Transform Infrared Spectroscopy. Coleus aromaticus Benth leaf extract in different ionic liquids, elucidated pharmacologically important functional groups present in major constituents of the plant, namely, rosmarinic acid, caffeic acid and chlorogenic acid. In connection to distinctive appearance of functional groups in the spectrum and highest % transmittance, potassium chloride-glycerol is the best ionic liquid for green extraction.

Keywords: chlorogenic acid, coleus aromaticus, ionic liquid, rosmarinic acid

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Authors: Gia Surguladze, Nino Topuria, Lily Petriashvili, Giorgi Surguladze

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Modeling of building processes of a multimodal freight transportation support information system is discussed based on modern CASE technologies. Functional efficiencies of ports in the eastern part of the Black Sea are analyzed taking into account their ecological, seasonal, resource usage parameters. By resources, we mean capacities of berths, cranes, automotive transport, as well as work crews and neighbouring airports. For the purpose of designing database of computer support system for Managerial (Logistics) function, using Object-Role Modeling (ORM) tool (NORMA – Natural ORM Architecture) is proposed, after which Entity Relationship Model (ERM) is generated in automated process. The software is developed based on Process-Oriented and Service-Oriented architecture, in Visual Studio.NET environment.

Keywords: seaport resources, business-processes, multimodal transportation, CASE technology, object-role model, entity relationship model, SOA

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Authors: Sif J. Friis, Mette Poulsen, Torben Strom Hansen, Peter Herskind, Jens V. Nygaard

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Gastric biomechanics governs a large range of scientific and engineering fields, from gastric health issues to interaction mechanisms between external devices and the tissue. Determination of mechanical properties of the stomach is, thus, crucial, both for understanding gastric pathologies as well as for the development of medical concepts and device designs. Although the field of gastric biomechanics is emerging, advances within medical devices interacting with the gastric tissue could greatly benefit from an increased understanding of tissue anisotropy and heterogeneity. Thus, in this study, uniaxial tensile tests of gastric tissue were executed in order to study biomechanical properties within the same individual as well as across individuals. With biomechanical tests in the strain domain, tissue from the antrum region of six porcine stomachs was tested using eight samples from each stomach (n = 48). The samples were cut so that they followed dominant fiber orientations. Accordingly, from each stomach, four samples were longitudinally oriented, and four samples were circumferentially oriented. A step-wise stress relaxation test with five incremental steps up to 25 % strain with 200 s rest periods for each step was performed, followed by a 25 % strain ramp test with three different strain rates. Theoretical analysis of the data provided stress-strain/time curves as well as 20 material parameters (e.g., stiffness coefficients, dissipative energy densities, and relaxation time coefficients) used for statistical comparisons between samples from the same stomach as well as in between stomachs. Results showed that, for the 20 material parameters, heterogeneity across individuals, when extracting samples from the same area, was in the same order of variation as the samples within the same stomach. For samples from the same stomach, the mean deviation percentage for all 20 parameters was 21 % and 18 % for longitudinal and circumferential orientations, compared to 25 % and 19 %, respectively, for samples across individuals. This observation was also supported by a nonparametric one-way ANOVA analysis, where results showed that the 20 material parameters from each of the six stomachs came from the same distribution with a level of statistical significance of P > 0.05. Direction-dependency was also examined, and it was found that the maximum stress for longitudinal samples was significantly higher than for circumferential samples. However, there were no significant differences in the 20 material parameters, with the exception of the equilibrium stiffness coefficient (P = 0.0039) and two other stiffness coefficients found from the relaxation tests (P = 0.0065, 0.0374). Nor did the stomach tissue show any significant differences between the three strain-rates used in the ramp test. Heterogeneity within the same region has not been examined earlier, yet, the importance of the sampling area has been demonstrated in this study. All material parameters found are essential to understand the passive mechanics of the stomach and may be used for mathematical and computational modeling. Additionally, an extension of the protocol used may be relevant for compiling a comparative study between the human stomach and the pig stomach.

Keywords: antrum region, gastric biomechanics, loading-unloading, stress relaxation, uniaxial tensile testing

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Authors: M.Ayazi, N. Golshan Ebrahimi

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The development of antibacterial surface has devoted extensive researches and important field due to the growing antimicrobial resistance strains. The superhydrophobic surface has raised attention because of reducing bacteria adhesion in the absence of antibiotic agents. Evaluating the current development antibacterial surface has to be investigating to consider the potential of applying superhydrophobic surface to reduce bacterial adhesion or role of patterned surfaces on it. In this study, we present different samples with bio-inspired hierarchical and microstructures to consider their ability in reducing bacterial adhesion. The structures have inspired from rice-like pattern and lotus-leaf that developed on the polydimethylsiloxane (PDMS) and polypropylene (PP). The results of the attachment behaviors have considered on two bacteria strains of gram-negative Escherichia coli (E. coli) bacteria and gram-positive Staphylococcus aureus (S. aureus). The reduction of bacteria adhesion on these roughness surfaces demonstrated the effectiveness of rinsing ability on removing bacterial cells on structured plastic surfaces. Results have also offered the important role of bacterial species, material chemistry and hierarchical structure to prevent bacterial adhesion.

Keywords: hierarchical structure, self-cleaning, lotus-effect, bactericidal

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Authors: Rukiye Ertan

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In this study, a brake friction material composition was investigated experimentally related to the effects of the friction modifiers and abrasive proportions on the tribological properties. The investigation was based on a simple experimental formulation, consisting of seven friction materials with different proportions of abrasives (ZrSiO4 and Fe2O3) and friction modifiers (cashew dust). The friction materials were evaluated using a Chase friction tester. The tribological properties, such as the wear resistance and friction stability, depending on the test temperature and the number of braking were obtained related to the friction material ingredient proportions. The results showed that the tribological properties of the brake pad were greatly affected by the abrasive and then cashew dust proportion.

Keywords: brake pad, friction, wear, abrasives

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Authors: W. Sriwattanapongse, S. Prasitwattanaseree, S. Wongtrangan

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The transportation accidents mortality is a major problem that leads to loss of human lives, and economic. The objective was to identify patterns of statistical modeling for estimating mortality rates due to transportation accidents in Thailand by using data from 2000 to 2009. The data was taken from the death certificate, vital registration database. The number of deaths and mortality rates were computed classifying by gender, age, year and region. There were 114,790 cases of transportation accidents deaths. The highest average age-specific transport accident mortality rate is 3.11 per 100,000 per year in males, Southern region and the lowest average age-specific transport accident mortality rate is 1.79 per 100,000 per year in females, North-East region. Linear, poisson and negative binomial models were chosen for fitting statistical model. Among the models fitted, the best was chosen based on the analysis of deviance and AIC. The negative binomial model was clearly appropriate fitted.

Keywords: transportation accidents, mortality, modeling, analysis of deviance

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Authors: Opeyemi Elujulo, Aderonke Okoya, Kehinde Awokoya

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Molecularly imprinted polymers (MIP) for the adsorption of pyridine (PYD) was obtained from PYD (the template), styrene (the functional monomer), divinyl benzene (the crosslinker), benzoyl peroxide (the initiator), and water (the porogen). When the template was removed by solvent extraction, imprinted binding sites were left in the polymer material that are capable of selectively rebinding the target molecule. The material was characterized by Fourier transform infrared spectroscopy and differential scanning calorimetry. Batch adsorption experiments were performed to study the adsorption of the material in terms of adsorption kinetics, isotherms, and thermodynamic parameters. The results showed that the imprinted polymer exhibited higher affinity for PYD compared to non-imprinted polymer (NIP).

Keywords: molecularly imprinted polymer, bulk polymerization, environmental pollutant, adsorption

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Authors: S. Zolghadri, M. Mousavi-Daramoroudi, H. Yousefnia, F. Abbasi-Davani

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In this study, the absorbed dose of human organs after injection of ¹⁷⁷Lu-DOTATOC was studied based on the biodistribution of the complex in adenocarcinoma breast cancer bearing mice. For this purpose, the biodistribution of the radiolabelled complex was studied and compartmental modeling was applied to calculate the absorbed dose with high precision. As expected, ¹⁷⁷Lu-DOTATOC illustrated a notable specific uptake in tumor and pancreas, organs with high level of somatostatin receptor on their surface and the effectiveness of the radio-conjugate for targeting of the breast adenocarcinoma tumors was indicated. The elicited results of modeling were the exponential equations, and those are utilized for obtaining the cumulated activity data by taking their integral. The results also exemplified that non-target absorbed-doses such as the liver, spleen and pancreas were approximately 0.008, 0.004, and 0.039, respectively. While these values were so much lower than target (tumor) absorbed-dose, it seems due to this low toxicity, this complex is a good agent for therapy.

Keywords: ¹⁷⁷Lu, breast cancer, compartmental modeling, dosimetry

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Authors: Phumelele Kubheka, Pius Owolawi, Gbolahan Aiyetoro

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Twitter is one of the most popular social media platforms where users can share their opinions on different subjects. As of 2010, The Twitter platform generates more than 12 Terabytes of data daily, ~ 4.3 petabytes in a single year. For this reason, Twitter is a great source for big mining data. Many industries such as Telecommunication companies can leverage the availability of Twitter data to better understand their markets and make an appropriate business decision. This study performs topic modeling on Twitter data using Latent Dirichlet Allocation (LDA). The obtained results are benchmarked with another topic modeling technique, Latent Semantic Indexing (LSI). The study aims to retrieve topics on a Twitter dataset containing user tweets on South African Telcos. Results from this study show that LSI is much faster than LDA. However, LDA yields better results with higher topic coherence by 8% for the best-performing model represented in Table 1. A higher topic coherence score indicates better performance of the model.

Keywords: big data, latent Dirichlet allocation, latent semantic indexing, telco, topic modeling, twitter

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Authors: Catherine Felce, Lior Pachter

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Current methods for building phylogenetic trees from gene expression data consider mean expression levels. With single-cell technologies, we can leverage more information about cell dynamics by considering the entire distribution of gene expression across cells. Using biophysical modeling, we propose a method for constructing phylogenetic trees from scRNA-seq data, building on Felsenstein's method of continuous characters. This method can highlight genes whose level of expression may be unchanged between species, but whose rates of transcription/decay may have evolved over time.

Keywords: phylogenetics, single-cell, biophysical modeling, transcription

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Authors: Mehrnaz Farzingohar, Mehran Yasemi, Ahmad Savari

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The oil products are imported and exported via Rajaee’s tanker terminal. Within loading and discharging in several cases the oil is released into the berths and made oil spills. The spills are distributed within short time and seriously affected Rajaee port’s environment and even extended areas. The trajectory and fate of oil spills investigated by modeling and parted by three risk levels base on the modeling results. First GNOME (General NOAA Operational Modeling Environment) applied to trajectory the liquid oil. Second, ALOHA (Areal Location Of Hazardous Atmosphere) air quality model, is integrated to predict the oil evaporation path within the air. Base on the identified zones the high risk areas are signed by colored dots which their densities calculated and clarified on a map which displayed the harm places. Wind and water circulation moved the pollution to the East of Rajaee Port that accumulated about 12 km of coastline. Approximately 20 km of north east of Qeshm Island shore is covered by the three levels of risky areas. Since the main wind direction is SSW the pollution pushed to the east and the highest risk zones formed on the crests edges hence the low risk appeared on the concavities. This assessment help the management and emergency systems to monitor the exposure places base on the priority factors and find the best approaches to protect the environment.

Keywords: oil spill, modeling, pollution, risk assessment

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Authors: A. E. Kobryn

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We present both descriptive and predictive modeling of structural properties of blends of PCBM or organic-inorganic hybrid perovskites of the type CH3NH3PbX3 (X=Cl, Br, I) with P3HT, P3BT or squaraine SQ2 dye sensitizer, including adsorption on TiO2 clusters having rutile (110) surface. In our study, we use a methodology that allows computing the microscopic structure of blends on the nanometer scale and getting insight on miscibility of its components at various thermodynamic conditions. The methodology is based on the integral equation theory of molecular liquids in the reference interaction site representation/model (RISM) and uses the universal force field. Input parameters for RISM, such as optimized molecular geometries and charge distribution of interaction sites, are derived with the use of the density functional theory methods. To compare the diffusivity of the PCBM in binary blends with P3HT and P3BT, respectively, the study is complemented with MD simulation. A very good agreement with experiment and the reports of alternative modeling or simulation is observed for PCBM in P3HT system. The performance of P3BT with perovskites, however, seems as expected. The calculated nanoscale morphologies of blends of P3HT, P3BT or SQ2 with perovskites, including adsorption on TiO2, are all new and serve as an instrument in rational design of organic/hybrid photovoltaics. They are used in collaboration with experts who actually make prototypes or devices for practical applications.

Keywords: multiscale theory and modeling, nanoscale morphology, organic-inorganic halide perovskites, three dimensional distribution

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Authors: Bernd Engel, Hassan Raheem Hassan

Abstract:

Rotary draw bending is a method used for tube forming. During the tube bending process, the neutral axis moves towards the inner arc and the wall thickness changes in the cross section of the tube. Wall thinning of the tube takes place at the extrados, whereas wall thickening of the tube occurs at the intrados. This paper investigates the tube bending with rotary draw bending process using thick-walled tubes and different material properties (16Mo3 and 10CrMo9-10). The experimental tests and finite element simulations are used to calculate the variable characteristics (wall thickness distribution, neutral axis shifting and longitudinal strain distribution). These results are compared with results of a plasto-mechanical model. Moreover, the cross section distortion is investigated in this study. This study helped to get bends with smaller wall factor for different material properties.

Keywords: rotary draw bending, thick wall tube, material properties, material influence

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Authors: Rim Bouhaouel, Naoufel Kraïem, Zuhoor Al Khanjari

Abstract:

Unified Modeling Language (UML) is considered as one of the widespread modeling language standardized by the Object Management Group (OMG). Therefore, the model driving engineering (MDE) community attempts to provide reuse of UML diagrams, and do not construct it from scratch. The UML model appears according to a specific software development process. The existing method generation models focused on the different techniques of transformation without considering the development process. Our work aims to construct an UML component from fragments of UML diagram basing on an agile method. We define UML fragment as a portion of a UML diagram, which express a business target. To guide the generation of fragments of UML models using an agile process, we need a flexible approach, which adapts to the agile changes and covers all its activities. We use the software product line (SPL) to derive a fragment of process agile method. This paper explains our approach, named RECUP, to generate UML fragments following an agile process, and overviews the different aspects. In this paper, we present the approach and we define the different phases and artifacts.

Keywords: UML, component, fragment, agile, SPL

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Authors: Arpan Dwivedi, Yogesh Pahariya

Abstract:

In this paper, optimal design of hybrid standalone power supply system (SAPS) is done for off grid applications in remote areas where transmission of power is difficult. The hybrid SAPS system uses two primary energy sources, wind and solar, and in addition to these diesel generator is also connected to meet the load demand in case of failure of wind and solar system. This paper presents mathematical modeling of 1.4 MW hybrid SAPS system for rural electrification. This paper firstly focuses on mathematical modeling of PV module connected in a string, secondly focuses on modeling of permanent magnet wind turbine generator (PMWTG). The hybrid controller is also designed for selection of power from the source available as per the load demand. The power output of hybrid SAPS system is analyzed for meeting load demands at urban as well as for rural areas.

Keywords: SAPS, DG, PMWTG, rural area, off-grid, PV module

Procedia PDF Downloads 241

Authors: Amina Bouhaouche, Zineb Kaoua, Lila Lahreche, Sid Ali Kaoua, Kamel Daoud

Abstract:

The objective of this study is to present a novel approach for analyzing the solid dispersion and mixing performance by a numerical simulation method using solid works software of a monodisperse particles for a large span of time reached 20 minutes. To assure the viability of a numerical simulation, an experimental study of a binary mixture of monodiperse particles taken as free flowing material in a V blender was developed on the basis of relative standard deviation curves, and the arrangement of the particles in the vessel. The experimental results were discussed and compared to the numerical simulation results.

Keywords: non-cohesive material, solid mixing, solid works, v-blender

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Authors: Tao Qu, Chandra Prakash, Vikas Tomar

Abstract:

The interfaces between organic and inorganic phases in natural materials have been shown to be a key factor contributing to their high performance. This work analyzes crack propagation in a 2-ply laminate subjected to uniaxial tensile mode-I crack propagation loading that has laminate properties derived based on biological material constituents (marine exoskeleton- chitin and calcite). Interfaces in such laminates are explicitly modeled based on earlier molecular simulations performed by authors. Extended finite element method and cohesive zone modeling based simulations coupled with theoretical analysis are used to analyze crack propagation. Analyses explicitly quantify the effect that interface mechanical property variation has on the delamination as well as the transverse crack propagation in examined 2-ply laminates.

Keywords: chitin, composites, interfaces, fracture

Procedia PDF Downloads 374