Search results for: molecular modelling

Authors: Jyoti Jha, Asim Tewari, Sushil Mishra

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The alpha-beta Titanium alloy (Ti-6Al-4V) is the most common alloy in the aerospace industry. The hot workability of Ti–6Al–4V has been investigated by means of hot compression tests carried out in the 750–950 °C temperature range and 0.001–10s-1 strain rate range. Stress-strain plot obtained from the Gleeble 3800 test results show the dynamic recrystallization at temperature 950 °C. The effect of microstructural characteristics of the deformed specimens have been studied and correlated with the test temperature, total strain and strain rate. Finite element analysis in DEFORM 2D has been carried out to see the effect of flow stress parameters in different zones of deformed sample. Dynamic recrystallization simulation based on Cellular automata has been done in DEFORM 2D to simulate the effect of hardening and recovery during DRX. Simulated results well predict the grain growth and DRX in the deformed sample.

Keywords: compression test, Cellular automata, DEFORM , DRX

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Authors: Athmane Bakhta, Sebastien Leclaire, David Vidal, Francois Bertrand, Mohamed Cheriet

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This work presents a new three-dimensional variational model proposed for the simulation of ink seepage into paper sheets at the fiber level. The model, inspired by the Hising model, takes into account a finite volume of ink and describes the system state through gravity, cohesion, and adhesion force interactions. At the mesoscopic scale, the paper substrate is modeled using a discretized fiber structure generated using a numerical deposition procedure. A modified Monte Carlo method is introduced for the simulation of the ink dynamics. Besides, a multiphase lattice Boltzmann method is suggested to fine-tune the mesoscopic variational model parameters, and it is shown that the ink seepage behaviors predicted by the proposed model can resemble those predicted by a method relying on first principles.

Keywords: fibrous media, lattice Boltzmann, modelling and simulation, Monte Carlo, variational model

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Authors: Ayesha Sohail, Khadija Maqbool, Anila Asif, Haroon Ahmad

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The field of tissue engineering is an active area of research. Bone tissue engineering helps to resolve the clinical problems of critical size and non-healing defects by the creation of man-made bone tissue. We will design and validate an efficient numerical model, which will simulate the effective diffusivity in bone tissue engineering. Our numerical model will be based on the finite element analysis of the diffusion-reaction equations. It will have the ability to optimize the diffusivity, even at multi-scale, with the variation of time. It will also have a special feature, with which we will not only be able to predict the oxygen, glucose and cell density dynamics, more accurately, but will also sort the issues arising due to anisotropy. We will fix these problems with the help of modifying the governing equations, by selecting appropriate spatio-temporal finite element schemes, by adaptive grid refinement strategy and by transient analysis.

Keywords: scaffolds, porosity, diffusion, transient analysis

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Authors: Shamik Hazra, Sushanta Mitra, Ashis Sen

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Despite growing interest of microparticle manipulation in non-Newtonian fluids, combined effect of viscoelasticity and shear thinning on particle lateral position is not well understood. We performed experiments with rigid microparticles of 15 µm diamater in popular Shear thinning viscoelastic (STVE) liquid poyethylene oxide (PEO) of different molecular weights (MW) and concentrations (c), for Reynolds number (Re) < 1. Microparticles in an STVE liquid revealed four different migration regimes: original streamline (OS), bimodal (BM), centre migration (CM) and defocusing (DF), depending upon the Re and c and interplay of different forces is also elucidated. Our investigation will be helpful to select proper polymer concentration to achieve desired particle focusing inside microchannel.

Keywords: lateral migration, microparticle, polyethylene oxide, shear thinning, viscoelasticity

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Authors: Mansour Al Qubeissi, Sergei S. Sazhin, Cyril Crua, Morgan R. Heikal

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This paper presents the application of the Discrete Component Model for heating and evaporation to multi-component biodiesel fuel droplets in direct injection internal combustion engines. This model takes into account the effects of temperature gradient, recirculation and species diffusion inside droplets. A distinctive feature of the model used in the analysis is that it is based on the analytical solutions to the temperature and species diffusion equations inside the droplets. Nineteen types of biodiesel fuels are considered. It is shown that a simplistic model, based on the approximation of biodiesel fuel by a single component or ignoring the diffusion of components of biodiesel fuel, leads to noticeable errors in predicted droplet evaporation time and time evolution of droplet surface temperature and radius.

Keywords: heat/mass transfer, biodiesel, multi-component fuel, droplet

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Authors: Hassina Hafida Boukhalfa, Mathieu Massinon, Fréderic Lebeau, Mohamed Belhamra

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Drop behaviour during impact affects retention. The increase of adhesion is usually seen as the objective when applying crop protection products, while bouncing and shattering are seen as detrimental to spray retention. However, observation of drop impacts using high speed shadow graphy shows that fragmentation can occur in Wenzel wetting regime. In this case, a part of the drop sticks on the surface, what contributes to retention. Using simultaneous measurements of drop impacts with high speed imaging and of retention with fluorometry for 3 spray mixtures on excised barley leaves allowed us to observe that about 50% of the drops fragmented in Wenzel state remain on the leaf. Depending on spray mixture, these impact outcomes accounted for 25 to 50% of retention, the higher contribution being correlated with bigger VMD (Volume Median Diameter). This contribution is non-negligible and should be considered when a modelling of spray retention process is performed.

Keywords: drop impact, retention, fluorometry, high speed imaging

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Authors: Basiru Amuneni

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Astronomy is one domain with a rise in data. Traditional tools for data management have been employed in the quest for knowledge discovery. However, these traditional tools become limited in the face of big. One means of maximizing knowledge discovery for big data is the use of scientific visualisation. The aim of the work is to explore the possibilities offered by emerging creative technologies of Virtual Reality (VR) systems and game engines to visualize multiwavelength datasets. Game Engines are primarily used for developing video games, however their advanced graphics could be exploited for scientific visualization which provides a means to graphically illustrate scientific data to ease human comprehension. Modern astronomy is now in the era of multiwavelength data where a single galaxy for example, is captured by the telescope several times and at different electromagnetic wavelength to have a more comprehensive picture of the physical characteristics of the galaxy. Visualising this in an immersive environment would be more intuitive and natural for an observer. This work presents a standalone VR application that accesses galaxy FITS files. The application was built using the Unity Game Engine for the graphics underpinning and the OpenXR API for the VR infrastructure. The work used a methodology known as Design Science Research (DSR) which entails the act of ‘using design as a research method or technique’. The key stages of the galaxy modelling pipeline are FITS data preparation, Galaxy Modelling, Unity 3D Visualisation and VR Display. The FITS data format cannot be read by the Unity Game Engine directly. A DLL (CSHARPFITS) which provides a native support for reading and writing FITS files was used. The Galaxy modeller uses an approach that integrates cleaned FITS image pixels into the graphics pipeline of the Unity3d game Engine. The cleaned FITS images are then input to the galaxy modeller pipeline phase, which has a pre-processing script that extracts, pixel, galaxy world position, and colour maps the FITS image pixels. The user can visualise image galaxies in different light bands, control the blend of the image with similar images from different sources or fuse images for a holistic view. The framework will allow users to build tools to realise complex workflows for public outreach and possibly scientific work with increased scalability, near real time interactivity with ease of access. The application is presented in an immersive environment and can use all commercially available headset built on the OpenXR API. The user can select galaxies in the scene, teleport to the galaxy, pan, zoom in/out, and change colour gradients of the galaxy. The findings and design lessons learnt in the implementation of different use cases will contribute to the development and design of game-based visualisation tools in immersive environment by enabling informed decisions to be made.

Keywords: astronomy, visualisation, multiwavelenght dataset, virtual reality

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Authors: Muhammad Zaman Shakir, Mingfa Yao, Zohaib Iqbal

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This study proposed four Jet fuel surrogate (S1, S2 S3, and 4) with careful selection of seven large hydrocarbon fuel components, ranging from C₉-C₁₆ of higher molecular weight and higher boiling point, adapting the standard molecular distribution size of the actual jet fuel. The surrogate was composed of seven components, including n-propyl cyclohexane (C₉H₁₈), n- propylbenzene (C₉H₁₂), n-undecane (C₁₁H₂₄), n- dodecane (C₁₂H₂₆), n-tetradecane (C₁₄H₃₀), n-hexadecane (C₁₆H₃₄) and iso-cetane (iC₁₆H₃₄). The skeletal jet fuel surrogate reaction mechanism was developed by two approaches, firstly based on a decoupling methodology by describing the C₄ -C₁₆ skeletal mechanism for the oxidation of heavy hydrocarbons and a detailed H₂ /CO/C₁ mechanism for prediction of oxidation of small hydrocarbons. The combined skeletal jet fuel surrogate mechanism was compressed into 128 species, and 355 reactions and thereby can be used in computational fluid dynamics (CFD) simulation. The extensive validation was performed for individual single-component including ignition delay time, species concentrations profile and laminar flame speed based on various fundamental experiments under wide operating conditions, and for their blended mixture, among all the surrogate, S1 has been extensively validated against the experimental data in a shock tube, rapid compression machine, jet-stirred reactor, counterflow flame, and premixed laminar flame over wide ranges of temperature (700-1700 K), pressure (8-50 atm), and equivalence ratio (0.5-2.0) to capture the properties target fuel Jet-A, while the rest of three surrogate S2, S3 and S4 has been validated for Shock Tube ignition delay time only to capture the ignition characteristic of target fuel S-8 & GTL, IPK and RP-3 respectively. Based on the newly proposed HyChem model, another four surrogate with similar components and composition, was developed and parallel validations data was used as followed for previously developed surrogate but at high-temperature condition only. After testing the mechanism prediction performance of surrogates developed by the decoupling methodology, the comparison was done with the results of surrogates developed by the HyChem model. It was observed that all of four proposed surrogates in this study showed good agreement with the experimental measurements and the study comes to this conclusion that like the decoupling methodology HyChem model also has a great potential for the development of oxidation mechanism for heavy alkanes because of applicability, simplicity, and compactness.

Keywords: computational fluid dynamics, decoupling methodology Hychem, jet fuel, surrogate, skeletal mechanism

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Authors: A. V. Patil

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The microwave dielectric relaxation study of diethanolamine with triethanolamine binary mixture have been determined over the frequency range of 10 MHz to 20 GHz, at various temperatures using time domain reflectometry (TDR) method for 11 concentrations of the system. The present work reveals molecular interaction between same multi-functional groups [−OH and –NH2] of the alkanolamines (diethanolamine and triethanolamine) using different models such as Debye model, Excess model, and Kirkwood model. The dielectric parameters viz. static dielectric constant (ε0) and relaxation time (τ) have been obtained with Debye equation characterized by a single relaxation time without relaxation time distribution by the least squares fit method.

Keywords: diethanolamine, excess properties, kirkwood properties, time domain reflectometry, triethanolamine

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Authors: Joseph Akyeh, Abdul Samed Muntaka, Emmanuel Anin, Dorcas Nuertey

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Purpose: This study develops and tests arguments that the relationship between technology alignment and supply chain performance is conditional upon levels of technology championing. Methodology: The proposed relationships are tested on a sample of 217 hospitals in a major sub-Saharan African economy. Findings: Findings from the study indicate that technology alignment has a positive and significant effect on supply chain performance. The study further finds that while technology championing strengthens the direct effects of technology alignment on supply chain performance. Theoretical Contributions: A theoretical contribution from this study is the finding that when technology alignment drives supply chain performance is more complex than previously thought it depends on whether or not technology alignment is first championed by top management. Originality: Though some studies have been conducted on technology alignment and health supply chain performance, to the best of the researcher’s knowledge, no previous study has examined the moderating role of technology championing the link between technology alignment and supply chain performance.

Keywords: technology alignment, supply chain performance, technology championing, structural equation modelling

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Authors: S. Ghammamy, M. Mirzaabdollahiha

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Quantum mechanical calculations of energies, geometries, and vibrational wavenumbers of fluorous 1,3-dion compounds are carried out using density functional theory (DFT/B3LYP) method with LANL2DZ basis sets. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecules. The thermodynamic functions of fluorous 1,3-dion compounds have been performed at B3LYP/LANL2DZ basis sets. The theoretical spectrograms for F NMR spectra of fluorous 1,3-dion compounds have also been constructed. The F NMR nuclear shieldings of fluoride ligands in fluorous 1,3-dion compounds have been studied quantum chemical.

Keywords: density function theory, natural bond orbital, HOMO, LOMO, fluorous

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Authors: Rahma Fitriani, Zerlita Fahdha Pusdiktasari, Herman Cahyo Diartho

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Spatial panel model is commonly used to specify more complicated behavior of economic agent distributed in space at an individual-spatial unit level. There are several spatial panel models which can be adapted based on certain assumptions. A package called splm in R has several functions, ranging from the estimation procedure, specification tests, and model selection tests. In the absence of prior assumptions, a comprehensive procedure which utilizes the available functions in splm must be formed, which is the objective of this study. In this way, the best specification and model can be fitted based on data. The implementation of the procedure works well. It specifies SARAR-FE as the best model for agricultural productivity growth of the 38 East Java’s Regencies/Municipalities.

Keywords: spatial panel, specification, splm, agricultural productivity growth

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Authors: Izza Hidaya, Korichi Mourad

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Solvent extraction is an affective method for reduction of aromatic content of lube oil. Frequently with phenol, furfural, NMP(N-methyl pyrrolidone). The solvent power and selectivity can be further increased by using surfactant as additive which facilitate phase separation and to increase raffinate yield. The aromatics in lube oil were extracted at different temperatures (ranging from 333.15 to 343.15K) and different concentration of surfactant (ranging from 0.01 to 0.1% wt).The extraction temperature and the amount of sulfate lauryl éther de sodium In phenoll were investigated systematically in order to determine their optimum values. The amounts of aromatic, paraffinic and naphthenic compounds were determined using ASTM standards by measuring refractive index (RI), viscosity, molecular weight and sulfur content. It was found that using 0,01%wt. surfactant at 343.15K yields the optimum extraction conditions.

Keywords: extraction, lubricating oil, aromatics, hydrocarbons

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Authors: Iris Vural Gursel, Andrea Ramirez

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Effective utilization of lignin is an important mean for developing economically profitable biorefineries. Current literature suggests that large amounts of lignin will become available in second generation biorefineries. New conversion technologies will, therefore, be needed to carry lignin transformation well beyond combustion to produce energy, but towards high-value products such as chemicals and transportation fuels. In recent years, significant progress on catalysis has been made to improve transformation of lignin, and new catalytic processes are emerging. In this work, a techno-economic assessment of two of these novel conversion routes and comparison with more established lignin pyrolysis route were made. The aim is to provide insights into the potential performance and potential hotspots in order to guide the experimental research and ease the commercialization by early identifying cost drivers, strengths, and challenges. The lignin conversion routes selected for detailed assessment were: (non-catalytic) lignin pyrolysis as the benchmark, direct hydrodeoxygenation (HDO) of lignin and hydrothermal lignin depolymerisation. Products generated were mixed oxygenated aromatic monomers (MOAMON), light organics, heavy organics, and char. For the technical assessment, a basis design followed by process modelling in Aspen was done using experimental yields. A design capacity of 200 kt/year lignin feed was chosen that is equivalent to a 1 Mt/y scale lignocellulosic biorefinery. The downstream equipment was modelled to achieve the separation of the product streams defined. For determining external utility requirement, heat integration was considered and when possible gasses were combusted to cover heating demand. The models made were used in generating necessary data on material and energy flows. Next, an economic assessment was carried out by estimating operating and capital costs. Return on investment (ROI) and payback period (PBP) were used as indicators. The results of the process modelling indicate that series of separation steps are required. The downstream processing was found especially demanding in the hydrothermal upgrading process due to the presence of significant amount of unconverted lignin (34%) and water. Also, external utility requirements were found to be high. Due to the complex separations, hydrothermal upgrading process showed the highest capital cost (50 M€ more than benchmark). Whereas operating costs were found the highest for the direct HDO process (20 M€/year more than benchmark) due to the use of hydrogen. Because of high yields to valuable heavy organics (32%) and MOAMON (24%), direct HDO process showed the highest ROI (12%) and the shortest PBP (5 years). This process is found feasible with a positive net present value. However, it is very sensitive to the prices used in the calculation. The assessments at this stage are associated with large uncertainties. Nevertheless, they are useful for comparing alternatives and identifying whether a certain process should be given further consideration. Among the three processes investigated here, the direct HDO process was seen to be the most promising.

Keywords: biorefinery, economic assessment, lignin conversion, process design

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Authors: Anjali Roy, Mirza S. Baig

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Atherosclerosis is a chronic inflammatory disease characterized by the formation of lipid rich plaque enriched with necrotic core, modified lipid accumulation, smooth muscle cells, endothelial cells, leucocytes and macrophages. Macrophage foam cells play a critical role in the occurrence and development of inflammatory atherosclerotic plaque. Foam cells are the fat-laden macrophages in the initial stage atherosclerotic lesion formation. Foam cells are an indication of plaque build-up, or atherosclerosis, which is commonly associated with increased risk of heart attack and stroke as a result of arterial narrowing and hardening. The mechanisms that drive atherosclerotic plaque progression remain largely unknown. Dissecting the molecular mechanism involved in process of macrophage foam cell formation will help to develop therapeutic interventions for atherosclerosis. To investigate the mechanism, we studied the role of nitric oxide synthase 1(NOS1)-mediated nitric oxide (NO) on low-density lipoprotein (LDL) uptake by bone marrow derived macrophages (BMDM). Using confocal microscopy, we found that incubation of macrophages with NOS1 inhibitor, TRIM (1-(2-Trifluoromethylphenyl) imidazole) or L-NAME (N omega-nitro-L-arginine methyl ester) prior to LDL treatment significantly reduces the LDL uptake by BMDM. Further, addition of NO donor (DEA NONOate) in NOS1 inhibitor treated macrophages recovers the LDL uptake. Our data strongly suggest that NOS1 derived NO regulates LDL uptake by macrophages and foam cell formation. Moreover, we also checked proinflammatory cytokine mRNA expression through real time PCR in BMDM treated with LDL and copper oxidized LDL (OxLDL) in presences and absences of inhibitor. Normal LDL does not evoke cytokine expression whereas OxLDL induced proinflammatory cytokine expression which significantly reduced in presences of NOS1 inhibitor. Rapid NOS-1-derived NO and its stable derivative formation act as signaling agents for inducible NOS-2 expression in endothelial cells, leading to endothelial vascular wall lining disruption and dysfunctioning. This study highlights the role of NOS1 as critical players of foam cell formation and would reveal much about the key molecular proteins involved in atherosclerosis. Thus, targeting NOS1 would be a useful strategy in reducing LDL uptake by macrophages at early stage of disease and hence dampening the atherosclerosis progression.

Keywords: atherosclerosis, NOS1, inflammation, oxidized LDL

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Authors: Ankita Gaur, Mouli Karmakar, Shyam

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In this study, a silicon solar cell has been modeled and analyzed to enhance its electrical performance by improving the optical properties using an antireflecting coating (ARC). The dynamic optical reflectance, transmittance along with the net transmissivity absorptivity product of each layer are assessed as per the diurnal variation of the angle of incidence using MATLAB 2019. The model is tested with various Anti-Reflective coatings and the performance has also been compared with uncoated cells. ARC improves the optical transmittance of the photon. Higher transmittance of ⁓96.57% with lowest reflectance of ⁓ 1.74% at 12.00 hours was obtained with MgF₂ coated silicon cells. The electrical efficiency of the configured solar cell was evaluated for a composite climate of New Delhi, India, for all weather conditions. The annual electricity generation for Anti-reflective coated and uncoated crystalline silicon PV Module was observed to be 103.14 KWh and 99.51 KWh, respectively.

Keywords: antireflecting coating, electrical efficiency, reflectance, solar cell, transmittance

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Authors: Amandeep Singh, Surinder Singh

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A slotted Bow-Tie microstrip patch antenna utilizing input of coplanar waveguide for high frequency wireless applications is proposed and analyzed in this work. RT/Duroid 5880 with its dielectric constant 2.2 is opted for the experimentation to analyze the proposed microstrip slot antenna. This antenna is exclusively designed for the frequency range of 10 GHz to 11 GHz and modelling parameters are obtained from the already existing data and dimensions of antenna are adjusted by employing some corrugated slots in the Bowtie shape to obtain the required bandwidth so that it can radiate within the specified range. The characteristics of proposed antenna are measured by a FEM electromagnetic field solver and it is found that the reflection coefficient, voltage standing wave ratio, radiated gain, feed point impedance, radiation efficiency are in a good agreement. This antenna is also exhibiting an absolute bandwidth of 1000 MHz. The validated results indicate that the proposed bowtie microstrip slot antenna comes under the wideband category and utilized in the wireless application ranges between the 10 GHz – 11 GHz.

Keywords: CPW, bowtie, FEM, corrugated

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Authors: Hsiang-Ru Lin

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Cholesterol plays an essential role in the regulation of the progression of numerous important diseases including atherosclerosis and Alzheimer disease so the generation of suitable cholesterol-lowering reagents is urgent to develop. Liver X receptor (LXR) is a ligand-activated transcription factor whose natural ligands are cholesterols, oxysterols and glucose. Once being activated, LXR can transactivate the transcription action of various genes including CYP7A1, ABCA1, and SREBP1c, involved in the lipid metabolism, glucose metabolism and inflammatory pathway. Essentially, the upregulation of ABCA1 facilitates cholesterol efflux from the cells and attenuates the production of beta-amyloid (ABeta) 42 in brain so LXR is a promising target to develop the cholesterol-lowering reagents and preventative treatment of Alzheimer disease. Engelhardia roxburghiana is a deciduous tree growing in India, China, and Taiwan. However, its chemical composition is only reported to exhibit antitubercular and anti-inflammatory effects. In this study, four compounds, engelheptanoxides A, C, engelhardiol A, and B isolated from the root of Engelhardia roxburghiana were evaluated for their agonistic activity against LXR by the transient transfection reporter assays in the HepG2 cells. Furthermore, their interactive modes with LXR ligand binding pocket were generated by molecular modeling programs. By using the cell-based biological assays, engelheptanoxides A, C, engelhardiol A, and B showing no cytotoxic effect against the proliferation of HepG2 cells, exerted obvious LXR agonistic effects with similar activity as T0901317, a novel synthetic LXR agonist. Further modeling studies including docking and SAR (structure-activity relationship) showed that these compounds can locate in LXR ligand binding pocket in the similar manner as T0901317. Thus, LXR is one of nuclear receptors targeted by pharmaceutical industry for developing treatments of Alzheimer and atherosclerosis diseases. Importantly, the cell-based assays, together with molecular modeling studies suggesting a plausible binding mode, demonstrate that engelheptanoxides A, C, engelhardiol A, and B function as LXR agonists. This is the first report to demonstrate that the extract of Engelhardia roxburghiana contains LXR agonists. As such, these active components of Engelhardia roxburghiana or subsequent analogs may show important therapeutic effects through selective modulation of the LXR pathway.

Keywords: Liver X receptor (LXR), Engelhardia roxburghiana, CYP7A1, ABCA1, SREBP1c, HepG2 cells

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Authors: Nqobile Muleya, Winston Garira, Godwin Mchau

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Citrus Black Spot (CBS) is a fungal disease that is responsible for huge economical loss and poses a threat to the citrus industry worldwide. We construct a mathematical model framework for citrus black spot between fruits to characterise the dynamics of the disease development, paying attention to the pathogen life cycle. We have made an observation from the model analysis that the initial inoculum from ascomata is very important for disease development and thereafter it is no longer important due to conidia which is responsible for secondary infection. Most importantly, the model indicated that ascospores and conidia are very important parameters in developing citrus black spot within a short distance. The basic reproductive number and its importance in relation to citrus black spot persistence are outlined. A numerical simulation of the model was done to explain the theoretical findings.

Keywords: epidemiological modelling, Guidnardia citricarpa, life cycle stage, fungal, disease development

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Authors: R. Abd-Rahman, M. M. Isa, H. H. Goh

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A compound parabolic concentrator (CPC) is a well known non-imaging concentrator that will concentrate the solar radiation onto receiver (PV cell). One of disadvantage of CPC is has tall and narrow height compared to its diameter entry aperture area. Therefore, for economic reason, a truncation had been done by removed from the top of the full height CPC. This is also will lead to the decreases of concentration ratio but it will be negligible. In this paper, the flux distribution of untruncated and truncated 2-D hollow compound parabolic trough concentrator (hCPTC) design is presented. The untruncated design has initial height, H=193.4mm with concentration ratio, C_(2-D)=4. This paper presents the optical simulation of compound parabolic trough concentrator using ray-tracing software TracePro. Results showed that, after the truncation, the height of CPC reduced 45% from initial height with the geometrical concentration ratio only decrease 10%. Thus, the cost of reflector and material dielectric usage can be saved especially at manufacturing site.

Keywords: compound parabolic trough concentrator, optical modelling, ray-tracing analysis, improved performance

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Authors: S. Sabzchi Asl, N. Tahouni, M. H. Panjeshahi

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Benchmarking of a process with respect to energy consumption, without accomplishing a full retrofit study, can save both engineering time and money. In order to achieve this goal, the first step is to develop a conceptual-mathematical model that can easily be applied to a group of similar processes. In this research, we have aimed to identify a set of key parameters for the model which is supposed to be used for benchmarking of combined cycle power plants. For this purpose, three similar combined cycle power plants were studied. The results showed that ambient temperature, pressure and relative humidity, number of HRSG evaporator pressure levels and relative power in part load operation are the main key parameters. Also, the relationships between these parameters and produced power (by gas/ steam turbine), gas turbine and plant efficiency, temperature and mass flow rate of the stack flue gas were investigated.

Keywords: combined cycle power plant, energy benchmarking, modelling, retrofit

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Authors: Theddeus T. Akano, Omotayo A. Fakinlede

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The modelling of physical phenomena, such as the earth’s free oscillations, the vibration of strings, the interaction of atomic particles, or the steady state flow in a bar give rise to Sturm-Liouville (SL) eigenvalue problems. The boundary applications of some systems like the convection-diffusion equation, electromagnetic and heat transfer problems requires the combination of Dirichlet and Neumann boundary conditions. Hence, the incorporation of Robin boundary condition in the analyses of Sturm-Liouville problem. This paper deals with the computation of the eigenvalues and eigenfunction of generalized Sturm-Liouville problems with Robin boundary condition using the finite element method. Numerical solutions of classical Sturm–Liouville problems are presented. The results show an agreement with the exact solution. High results precision is achieved with higher number of elements.

Keywords: Sturm-Liouville problem, Robin boundary condition, finite element method, eigenvalue problems

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Authors: Sourour Ramzi, Claudia Sarrico

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Little has been done on network DEA in education, and nobody has attempted to model the whole education supply chain using network DEA. As such the contribution of the present paper is to propose a model for measuring the efficiency of education supply chains using network DEA. First, we use a general survey of data envelopment analysis (DEA) to establish the emergent themes for research in DEA, and focus on the theme of Network DEA. Second, we use a survey on two-stage DEA models, and Network DEA to write a state of the art on Network DEA, particularly applied to supply chain management. Third, we use a survey on DEA applications to establish the most influential papers on DEA education applications, in order to establish the state of the art on applications of DEA in education, in general, and applications of DEA to education using network DEA, in particular. Finally, we propose a model for measuring the performance of education supply chains of different education systems (countries or states within a country, for instance). We then use this model on some empirical data.

Keywords: supply chain, education, data envelopment analysis, network DEA

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Authors: Arundhathi S., Poongodi R.

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Tumor-infiltrating lymphocytes (TILs) are indicative of the local immune response against tumor proliferation and metastasis. Emerging as a significant marker of immune reactivity, TILs are utilized to evaluate prognostic outcomes across various malignancies, including colon, ovarian, lung, bladder, and breast cancers. In breast cancer (BC), TILs are particularly relevant for assessing tumor response to therapy in both adjuvant and neoadjuvant settings, with a prominent role in triple-negative breast cancer (TNBC), where they have been associated with improved outcomes. As such, TILs are recognized as an independent marker of favorable prognosis in several tumor types, underscoring their potential as a tool in personalized cancer therapy.

Keywords: breast cancer, intratumoral TIL, stromal TIL, tumor infiltrating lymphocytes

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Authors: Daseul Lee, Jeong Jun Lee, Ok-Sang Jung

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Self-assembly of a series of ZnX2 (X- = Cl-, Br-, and I-) with 2,3-bis(4’-nicotinamidephenoxy)naphthalene (L) as a new bidentate pyridyl-donor ligand yields systematic metallacyclodimeric unit, [ZnX2L]2. The supramolecule constitutes a characteristically stacked forming both 1D suprachannels and cages. Weak C-H⋯π and inter-digitated π⋯π interactions are main driving forces in the formation of both suprachannels and cages. The slightly different features between the suprachannel and cage have been investigated by 1H NMR and TG analysis, which solvent quantitatively exchange within only suprachannels. Photo-unstable CH2I2 molecules are stabilized via capturing within suprachannels, which is monitored by UV-Vis spectroscopy. Furthermore, the photoluminescence intensity, from the chromophore naphthyl moiety of [ZnCl2L]2, gradually decreases with the addition of CH2I2. And washing off the CH2I2 by dichloromethane returned the PL intensity back to its approximately original signal.

Keywords: metallacyclodimer, suprachannel, π⋯π interaction, molecular recognition

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Authors: M. Gowri, E. K. Girija, V. Ganesh

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Background and Significance: Among the dental infections, inflammation and infection of the root canal are common among all age groups. Currently, the management of root canal infections involves cleaning the canal with powerful irrigants followed by intracanal medicament application. Though these treatments have been in vogue for a long time, root canal failures do occur. Treatment for root canal infections is limited due to the anatomical complexity in terms of small micrometer volumes and poor penetration of drugs. Thus, infections of the root canal seem to be a challenge that demands development of new agents that can eradicate C. albicans. Methodology: In the present study, we synthesized and screened silver-curcumin nanoparticle against Candida albicans. Detailed molecular studies were carried out with silver-curcumin nanoparticle on C. albicans pathogenicity. Morphological cell damage and antibiofilm activity of silver-curcumin nanoparticle on C. albicans was studied using scanning electron microscopy (SEM). Biochemical evidence for membrane damage was studied using flow cytometry. Further, the antifungal activity of silver-curcumin nanoparticle was evaluated in an ex vivo dentinal tubule infection model. Results: Screening data showed that silver-curcumin nanoparticle was active against C. albicans. Silver-curcumin nanoparticle exerted time kill effect and post antifungal effect. When used in combination with fluconazole or nystatin, silver-curcumin nanoparticle revealed a minimum inhibitory concentration (MIC) decrease for both drugs used. In-depth molecular studies with silver-curcumin nanoparticle on C. albicans showed that silver-curcumin nanoparticle inhibited yeast to hyphae (Y-H) conversion. Further, SEM images of C. albicans showed that silver-curcumin nanoparticle caused membrane damage and inhibited biofilm formation. Biochemical evidence for membrane damage was confirmed by increased propidium iodide (PI) uptake in flow cytometry. Further, the antifungal activity of silver-curcumin nanoparticle was evaluated in an ex vivo dentinal tubule infection model, which mimics human tooth root canal infection. Confocal laser scanning microscopy studies showed eradication of C. albicans and reduction in colony forming unit (CFU) after 24 h treatment in the infected tooth samples in this model. Conclusion: The results of this study can pave the way for developing new antifungal agents with well deciphered mechanisms of action and can be a promising antifungal agent or medicament against root canal infection.

Keywords: C. albicans, ex vivo dentine model, inhibition of biofilm formation, root canal infection, yeast to hyphae conversion inhibition

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Authors: Serban Stere, Stefan Burciu

Abstract:

The challenging and continuously growing competition in the urban freight transport market emphasizes the need for optimal planning of transportation processes in terms of identifying the solution of consolidating traffic flows in congested urban areas. The aim of the present paper is to present the mathematical framework and propose a methodology of combining urban traffic flows between the distribution centers located at the boundary of a congested urban area. The three scenarios regarding traffic flow between consolidation centers that are taken into consideration in the paper are based on the same characteristics of traffic flows. The scenarios differ in terms of the accessibility of the four consolidation centers given by the infrastructure, the connections between them, and the possibility of consolidating traffic flows for one or multiple destinations. Also, synthetical indicators will allow us to compare the scenarios considered and chose the indicated for our distribution system.

Keywords: distribution system, single and multiple destinations, urban consolidation centers, traffic flow consolidation schemes

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Authors: Jiri Dufek

Abstract:

The national model of the Czech Republic has been modified in a detailed way to get detailed travel demand in the municipality level (cities, villages over 300 inhabitants). As a technique for this detailed modelling, three-dimensional procedure for calibrating gravity models, was used. Besides of zone production and attraction, which is usual in gravity models, the next additional parameter for trip distribution was introduced. Usually it is called by “third dimension”. In the model, this parameter is a demand between regions. The distribution procedure involved calculation of appropriate skim matrices and its multiplication by three coefficients obtained by iterative balancing of production, attraction and third dimension. This type of trip distribution was processed in R-project and the results were used in the Czech Republic transport model, created in PTV Vision. This process generated more precise results in local level od the model (towns, villages)

Keywords: trip distribution, three dimension, transport model, municipalities

Procedia PDF Downloads 130

Authors: Charlotte Dreger, Erik Bollaert

Abstract:

This paper presents two environmentally-friendly coastal structures realized on the Lake of Neuchâtel. Both structures reflect current environmental issues of concern on the lake and have been strongly affected by extreme meteorological conditions between their period of design and their actual operational period. The Lake of Neuchatel is one of the biggest Swiss lakes and measures around 38 km in length and 8.2 km in width, for a maximum water depth of 152 m. Its particular topographical alignment, situated in between the Swiss Plateau and the Jura mountains, combines strong winds and large fetch values, resulting in significant wave heights during storm events at both north-east and south-west lake extremities. In addition, due to flooding concerns, historically, lake levels have been lowered by several meters during the Jura correction works in the 19th and 20th century. Hence, during storm events, continuous erosion of the vulnerable molasse shorelines and sand banks generate frequent and abundant littoral transport from the center of the lake to its extremities. This phenomenon does not only cause disturbances of the ecosystem, but also generates numerous problems at natural or man-made infrastructures located along the shorelines, such as reed plants, harbor entrances, canals, etc. A first example is provided at the southwestern extremity, near the city of Yverdon, where an ensemble of 11 small islands, the Iles des Vernes, have been artificially created in view of enhancing biological conditions and food availability for bird species during their migration process, replacing at the same time two larger islands that were affected by lack of morphodynamics and general vegetalization of their surfaces. The article will present the concept and dimensioning of these islands based on 2D numerical modelling, as well as the realization and follow-up campaigns. In particular, the influence of several major storm events that occurred immediately after the works will be pointed out. Second, a sediment retention dike is discussed at the northeastern extremity, at the entrance of the Canal de la Broye into the lake. This canal is heavily used for navigation and suffers from frequent and significant sedimentation at its outlet. The new coastal structure has been designed to minimize sediment deposits around the exutory of the canal into the lake, by retaining the littoral transport during storm events. The article will describe the basic assumptions used to design the dike, as well as the construction works and follow-up campaigns. Especially the huge influence of changing meteorological conditions on the littoral transport of the Lake of Neuchatel since project design ten years ago will be pointed out. Not only the intensity and frequency of storm events are increasing, but also the main wind directions alter, affecting in this way the efficiency of the coastal structure in retaining the sediments.

Keywords: meteorological evolution, sediment transport, lake of Neuchatel, numerical modelling, environmental measures

Procedia PDF Downloads 85

Authors: Francesca Marsili

Abstract:

The reliability assessment of existing structures with probabilistic methods is becoming an increasingly important and frequent engineering task. However probabilistic reliability methods are based on an exhaustive knowledge of the stochastic modeling of the variables involved in the assessment; at the moment standards for the modeling of variables are absent, representing an obstacle to the dissemination of probabilistic methods. The framework according to probability distribution functions (PDFs) are established is represented by the Bayesian statistics, which uses Bayes Theorem: a prior PDF for the considered parameter is established based on information derived from the design stage and qualitative judgments based on the engineer past experience; then, the prior model is updated with the results of investigation carried out on the considered structure, such as material testing, determination of action and structural properties. The application of Bayesian statistics arises two different kind of problems: 1. The results of the updating depend on the engineer previous experience; 2. The updating of the prior PDF can be performed only if the structure has been tested, and quantitative data that can be statistically manipulated have been collected; performing tests is always an expensive and time consuming operation; furthermore, if the considered structure is an ancient building, destructive tests could compromise its cultural value and therefore should be avoided. In order to solve those problems, an interesting research path is represented by investigating Artificial Intelligence (AI) techniques that can be useful for the automation of the modeling of variables and for the updating of material parameters without performing destructive tests. Among the others, one that raises particular attention in relation to the object of this study is constituted by Case-Based Reasoning (CBR). In this application, cases will be represented by existing buildings where material tests have already been carried out and an updated PDFs for the material mechanical parameters has been computed through a Bayesian analysis. Then each case will be composed by a qualitative description of the material under assessment and the posterior PDFs that describe its material properties. The problem that will be solved is the definition of PDFs for material parameters involved in the reliability assessment of the considered structure. A CBR system represent a good candi¬date in automating the modelling of variables because: 1. Engineers already draw an estimation of the material properties based on the experience collected during the assessment of similar structures, or based on similar cases collected in literature or in data-bases; 2. Material tests carried out on structure can be easily collected from laboratory database or from literature; 3. The system will provide the user of a reliable probabilistic description of the variables involved in the assessment that will also serve as a tool in support of the engineer’s qualitative judgments. Automated modeling of variables can help in spreading probabilistic reliability assessment of existing buildings in the common engineering practice, and target at the best intervention and further tests on the structure; CBR represents a technique which may help to achieve this.

Keywords: reliability assessment of existing buildings, Bayesian analysis, case-based reasoning, historical structures

Procedia PDF Downloads 337