Search results for: molecular modelling

Authors: L. Torchane

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This study is devoted to defining the optimal conditions for the nitriding of pure iron at atmospheric pressure by using NH3-Ar-C3H8 gas mixtures. After studying the mechanisms of phase formation and mass transfer at the gas-solid interface, a mathematical model is developed in order to predict the nitrogen transfer rate in the solid, the ε-carbonitride layer growth rate and the nitrogen and carbon concentration profiles. In order to validate the model and to show its possibilities, it is compared with thermogravimetric experiments, analyses and metallurgical observations (X-ray diffraction, optical microscopy and electron microprobe analysis). Results obtained allow us to demonstrate the sound correlation between the experimental results and the theoretical predictions.

Keywords: gaseous nitrocarburizing, kinetic model, diffusion, layer growth kinetic

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Authors: Mahbub C. Mishu, Venktesh N. Dubey, Tamas Hickish, Jonathan Cole

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Pressure ulcer is a common problem for today's healthcare industry. It occurs due to external load applied to the skin. Also when the subject is immobile for a longer period of time and there is continuous load applied to a particular area of human body,blood flow gets reduced and as a result pressure ulcer develops. Body support surface has a significant role in preventing ulceration so it is important to know the characteristics of support surface under loading conditions. In this paper we have presented mathematical models of different types of viscoelastic materials and also we have shown the validation of our simulation results with experiments.

Keywords: pressure ulcer, viscoelastic material, mathematical model, experimental validation

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Authors: Cristian Patrascioiu, Loredana Negoita

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This paper is focused on modeling and simulation of the tubular heaters. The paper is structured in four parts: the structure of the tubular convection section, the heat transfer model, the adaptation of the mathematical model and the solving model. The main hypothesis of the heat transfer modeling is that the heat exchanger of the convective tubular heater is a lumped system. In the same time, the model uses the heat balance relations, Newton’s law and criteria relations. The numerical program achieved allows for the estimation of the burn gases outlet temperature and the heated flow outlet temperature.

Keywords: heat exchanger, mathematical modelling, nonlinear equation system, Newton-Raphson algorithm

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Authors: Yongbai Yin

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We propose a non-expanding model of the universe based on the non-changing fine-structure constant and Einstein’s space-time relativity theory. This model consistently explains the Redshift, the ‘expanding’ and the age of the universe without introducing the singularity and inflationary issues that occurred in the ‘Big Bang’ model. It also offers an interpretation of the unexpected ‘accelerated expanding’ universe and the origin of the mystery of ‘Dark matter’. It predicts that the universe began with a ‘cold and peaceful’ rather than ‘extremely hot’ stage which is used to explain consistently the microwave background radiation. It predicts mathematically that galaxies could end in blackholes because blackholes should have the same environmental conditions as those at the beginning of the universe in this model, paving the way to offer a model of the cyclic universes without violating the first law of thermodynamics.

Keywords: big bang, accelerated expanding universe, dark matters, blackholes, microwave background radiation, universe modelling

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Authors: Tao Peng

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This paper presents a holistic model of political economy based on Daoism – the foundational philosophy of classical Chinese epistemology. Daoism is both comprehensive and subtle in its manifestations and applications in all aspects of nature and society. Based on Daoist creation theory of the universe, life theory and five element functioning theory, a holistic model in economics with minimal assumptions and independent of ideology are constructed. Under this framework, different schools of economics, such as neo-liberal, Marxism, and Austrian school, are explored and shed new light on. Economic and financial predictions can be realized in applications to Qi Men Dun Jia. This framework can provide guidelines and inspirations to economic modelling, economic policies formulation and strategy development and guide society towards a more sustainable future.

Keywords: daoism, economics, holistic, philosophy

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Authors: Fouzia Amireche-Ziar, Ilham Mokbel, Jacques Jose

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The vapour pressures of the three binary mixtures: 1, 2- dichloroethane + 1,3-dioxolane, + 1,4-dioxane or + tetrahydropyrane, are carried out at ten temperatures ranging from 273 to 353.15 K. An accurate static device was employed for these measurements. The VLE data were reduced using the Redlich-Kister equation by taking into consideration the vapour pressure non-ideality in terms of the second molar virial coefficient. The experimental data were compared to the results predicted with the DISQUAC and Dortmund UNIFAC group contribution models for the total pressures P and the excess molar Gibbs energies GE.

Keywords: disquac model, dortmund UNIFAC model, excess molar Gibbs energies GE, VLE

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Authors: Menna Ewida, Dalal Abou El-Ella, Dina Lasheen, Huessin El-Subbagh

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Introduction: Vascular Endothelial Growth Factor receptor (VEGF) is a signal protein produced by cells that stimulates vasculogenesis to create new blood vessels. VEGF family binds to three trans-membrane tyrosine kinase receptors,Dihydrofolate reductase (DHFR) is an enzyme of crucial importance in medicinal chemistry. DHFR catalyzes the reduction 7,8 dihydro-folate to tetrahydrofolate and intimately couples with thymidylate synthase which is a pivotal enzyme that catalysis the reductive methylation of deoxyuridine monophosphate (dUMP) to deoxythymidine monophosphate (dTMP) utilizing N5,N10-methylene tetrahydrofolate as a cofactor which functions as the source of the methyl group. Purpose: Novel substituted Thiazole agents were designed as DHFR and VEGF-TK inhibitors with increased synergistic activity and decreased side effects. Methods: Five series of compounds were designed with a rational that mimic the pharmacophoric features present in the reported active compounds that target DHFR & VEGFR. These molecules were docked against Methotrexate & Sorafenib as controls. An in silico ADMET study was also performed to validate the bioavailability of the newly designed compounds. The in silico molecular docking & ADMET study were also applied to the non-classical antifolates for comparison. The interaction energy comparable to that of MTX for DHFRI and Sorafenib for VEGF-TKI activity were recorded. Results: Compound 5 exhibited the highest interaction energy when docked against Sorafenib, While Compound 9 showed the highest interaction energy when docked against MTX with the perfect binding mode. Comparable results were also obtained for the ADMET study. Most of the compounds showed absorption within (95-99) zone which varies according to the type of substituents. Conclusions: The Substituted Thiazole Analogues could be a suitable template for antitumor drugs that possess enhanced bioavailability and act as DHFR and VEGF-TK inhibitors.

Keywords: anti-tumor agents, DHFR, drug design, molecular modeling, VEGFR-TKIs

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Authors: Rahisham Abd Rahman

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In this paper, a nonlinear pollution model has been proposed to compute electric field distribution over the polymeric insulator surface under wet contaminated conditions. A 2D axial-symmetric insulator geometry, energized with 11kV was developed and analysed using Finite Element Method (FEM). A field-dependent conductivity with simplified assumptions was established to characterize the electrical properties of the pollution layer. Comparative field studies showed that simulation of dynamic pollution model results in a more realistic field profile, offering better understanding on how the electric field behaves under wet polluted conditions.

Keywords: electric field distributions, pollution layer, dynamic model, polymeric outdoor insulators, finite element method (FEM)

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Authors: Valeria Arcucci, Musarat Ishaq, Steven A. Stacker, Greg J. Goodall, Marc G. Achen

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Metastasis is the lethal aspect of cancer for most patients. Remodelling of lymphatic vessels associated with a tumour is a key initial step in metastasis because it facilitates the entry of cancer cells into the lymphatic vasculature and their spread to lymph nodes and distant organs. Although it is clear that vascular endothelial growth factors (VEGFs), such as VEGF-C and VEGF-D, are key drivers of lymphatic remodelling, the means by which many signaling pathways in endothelial cells are coordinately regulated to drive growth and remodelling of lymphatics in cancer is not understood. We seek to understand the broader molecular mechanisms that control cancer metastasis, and are focusing on microRNAs, which coordinately regulate signaling pathways involved in complex biological responses in health and disease. Here, using small RNA sequencing, we found that a specific microRNA, miR-132, is upregulated in expression in lymphatic endothelial cells (LECs) in response to the lymphangiogenic growth factors. Interestingly, ectopic expression of miR-132 in LECs in vitro stimulated proliferation and tube formation of these cells. Moreover, miR-132 is expressed in lymphatic vessels of a subset of human breast tumours which were previously found to express high levels of VEGF-D by immunohistochemical analysis on tumour tissue microarrays. In order to dissect the complexity of regulation by miR-132 in lymphatic biology, we performed Argonaute HITS-CLIP, which led us to identify the miR-132-mRNA interactome in LECs. We found that this microRNA in LECs is involved in the control of many different pathways mainly involved in cell proliferation and regulation of the extracellular matrix and cell-cell junctions. We are now exploring the functional significance of miR-132 targets in the biology of LECs using biochemical techniques, functional in vitro cell assays and in vivo lymphangiogenesis assays. This project will ultimately define the molecular regulation of lymphatic remodelling by miR-132, and thereby identify potential therapeutic targets for drugs designed to restrict the growth and remodelling of tumour lymphatics resulting in metastatic spread.

Keywords: argonaute HITS-CLIP, cancer, lymphatic remodelling, miR-132, VEGF

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Authors: Iris Vogeler, Rogerio Cichota, Armin Werner

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Dairy farms are under pressure to increase productivity while reducing environmental impacts. Effective fertiliser management practices are critical to achieve this. Determination of optimum nitrogen (N) fertilisation rates which maximise pasture growth and minimise N losses is challenging due to variability in plant requirements and likely near-future supply of N by the soil. Remote sensing can be used for mapping N nutrition status of plants and to rapidly assess the spatial variability within a field. An algorithm is, however, lacking which relates the N status of the plants to the expected yield response to additions of N. The aim of this simulation study was to develop a multi-variate model for determining N fertilisation rate for a target percentage of the maximum achievable yield based on the pasture N concentration (ii) use of an algorithm for guiding fertilisation rates, and (iii) evaluation of the model regarding pasture yield and N losses, including N leaching, denitrification and volatilisation. A simulation study was carried out using the Agricultural Production Systems Simulator (APSIM). The simulations were done for an irrigated ryegrass pasture in the Canterbury region of New Zealand. A multi-variate model was developed and used to determine monthly required N fertilisation rates based on pasture N content prior to fertilisation and targets of 50, 75, 90 and 100% of the potential monthly yield. These monthly optimised fertilisation rules were evaluated by running APSIM for a ten-year period to provide yield and N loss estimates from both nonurine and urine affected areas. Comparison with typical fertilisation rates of 150 and 400 kg N/ha/year was also done. Assessment of pasture yield and leaching from fertiliser and urine patches indicated a large reduction in N losses when N fertilisation rates were controlled by the multi-variate model. However, the reduction in leaching losses was much smaller when taking into account the effects of urine patches. The proposed approach based on biophysical modelling to develop a multi-variate model for determining optimum N fertilisation rates dependent on pasture N content is very promising. Further analysis, under different environmental conditions and validation is required before the approach can be used to help adjust fertiliser management practices to temporal and spatial N demand based on the nitrogen status of the pasture.

Keywords: APSIM modelling, optimum N fertilization rate, pasture N content, ryegrass pasture, three dimensional surface response function.

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Authors: Salim Belouettar, Kodjo Attipou

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The thermal wrinkling behavior of thin membranes is investigated. The Fourier double scale series are used to deduce the macroscopic membrane wrinkling equations. The obtained equations account for the global and local wrinkling modes. Numerical examples are conducted to assess the validity of the approach developed. Compared to the finite element full model, the present model needs only few degrees of freedom to recover accurately the bifurcation curves and wrinkling paths. Different parameters such as membrane’s aspect ratio, wave number, pre-stressed membranes are discussed from a numerical point of view and the properties of the wrinkles (critical load, wavelength, size and location) are presented.

Keywords: wrinkling, thermal stresses, Fourier series, thin membranes

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Authors: Satoshi Nishimura

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Although much information has been garnered from the genomes of humans and mice, it remains difficult to extend that information to explain physiological and pathological phenomena. This is because the processes underlying life are by nature stochastic and fluctuate with time. Thus, we developed novel "in vivo molecular imaging" method based on single and two-photon microscopy. We visualized and analyzed many life phenomena, including common adult diseases. We integrated the knowledge obtained, and established new models that will serve as the basis for new minimally invasive therapeutic approaches.

Keywords: two photon microscope, intravital visualization, thrombus, artery

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Authors: L. Mercier, D. Beladjine, K. Beddiar

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The digital transition of building in France brings many changes which some have been able to face very quickly, while others are struggling to find their place and the interest that BIM can bring in their profession. BIM today is already adopted or initiated by construction professionals. However, this change, which can be drastic for some, prevents them from integrating it definitively. This is the case with architects. The profession is shared on the practice of BIM in its exercise. The risk of not adopting this new working method now and of not wanting to switch to its new digital tools leads us to question the future of the profession in view of the gap that is likely to be created within project management. In order to deal with the subject efficiently, our work was based on a documentary watch on BIM and then on the profession of architect, which allowed us to establish links on these two subjects. The observation of the economic model towards which the agencies tend and the trend of the sought after profiles made it possible to develop the opportunities and the brakes likely to impact the future of the profession of architect. The centralization of research directs work towards the conclusion that the model implemented by companies does not allow to integrate BIM within their structure. A solution hypothesis was then issued, focusing on the development of agencies through the diversity of profiles, skills to be integrated internally with the aim of diversifying their skills, and their business practices. In order to address this hypothesis of a multidisciplinary agency model, we conducted a survey of architectural firms. It is built on the model of Anglo-Saxon countries, which do not have the same functioning in comparison to the French model. The results obtained showed a risk of gradual disappearance on the market from small agencies in favor of those who will have and could take this BIM working method. This is why the architectural profession must, first of all, look at what is happening within its training before absolutely wanting to diversify the profiles to integrate into its structure. This directs the study on the training of architects. The schools of French architects are generally behind schedule if we allow the comparison to the schools of engineers. The latter is currently experiencing a slight improvement with the emergence of masters and BIM options during the university course. If the training of architects develops towards learning BIM and the agencies have the desire to integrate different but complementary profiles, then they will develop their skills internally and therefore open their profession to new functions. The place of BIM Management on projects will allow the architect to remain in control of the project because of their overall vision of the project. In addition, the integration of BIM and more generally of the life cycle analysis of the structure will make it possible to guarantee eco-design or eco-construction by approaching the constraints of sustainable development omnipresent on the planet.

Keywords: building information modelling, BIM, BIM management, BIM manager, BIM architect

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Authors: Ahmad Fakhriy Hassan, Rohani Ahmad, Zurainee Mohamed Nor, Wan Najdah Wan Mohamad Ali

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In Malaysia, it was realized that while the incidence of human malaria is decreasing, the incidence of Plasmodium knowlesi malaria appears to be on the rise, especially in rural areas of Sabah, East Malaysia. The primary vector for P. knowlesi malaria in Sabah is An. balabacensis a species found abundant in rural areas, shown to rest and feed outdoor throughout the night, which makes its control very challenging. This study aims to examine the distribution of malaria-infected Anopheles mosquitoes in three areas in Sabah, namely Kudat, Ranau, and Tenom, known as areas in Sabah that presented high number of malaria cases. Briefly, mosquitoes were caught every 6 weeks for the period of 18 months using Human Landing Catching (HLC) technique from May 2016 to November 2017. Identification of species was done using microscopy and molecular methods. Molecular method is also used to detect malaria parasite in all mosquito collected. An. balabacensis was present in all the study areas. In Kudat, six other Anopheles species were also detected, namely, An. barumbrosus, An. latens, An. letifer, An. maculatus, An. sundaicus and An. tesselatus. In Ranau five other Anopheles species were detected, namely, An. barumbrosus, An. donaldi., An. hodgkini, An. maculatus, and An. tesselatus while in Tenom seven more species An. donaldi, An. umbrosus, An. barumbrosus, An.latens, An. hodgkini, An. maculatus, and An. tesselatus were detected. This study showed 24% out of 259, 39% out of 127, and 26% out of 265 Anopheles mosquito collected in Kudat, Ranau, and Tenom were detected positive for malaria parasite respectively. In Kudat An. balabacensis, An. barumbrosus, An. latens, An. maculatus, An. sundaicus and An. tesselatus were the six out of eight Anopheles species that were found infected with malaria parasite. All Anopheles species collected in Ranau were positive for malaria while In Tenom, only five out of eight species; An. balabacensus, An. donaldi, An. hodgkini, An. maculatus, and An. latens were detected positive for malaria parasite. Interestingly, for all study areas An. balabacensis was shown to be the only species infected with four malaria species; P. falciparum, P. knowlesi, P. vivax, and Plasmodium sp. This finding clearly indicates that An. balabacensis is the dominant malaria vector in Kudat, Ranau, and Tenom.

Keywords: Anopheles balabacensis, human landing catching technique, nested PCR, Plasmodium knowlesi, Simian malaria

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Authors: Hao-Wen Chang, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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All-solid-state lithium batteries (ASSLBs) are increasingly recognized as a safer and more reliable alternative to conventional lithium-ion batteries due to their non-flammable nature and enhanced safety performance. ASSLBs utilize a range of solid-state electrolytes, including solid polymer electrolytes (SPEs), inorganic solid electrolytes (ISEs), and composite polymer electrolytes (CPEs). SPEs are particularly valued for their flexibility, ease of processing, and excellent interfacial compatibility with electrodes, though their ionic conductivity remains a significant limitation. ISEs, on the other hand, provide high ionic conductivity, broad electrochemical windows, and strong mechanical properties but often face poor interfacial contact with electrodes, impeding performance. CPEs, which merge the strengths of SPEs and ISEs, represent a compelling solution for next-generation ASSLBs by addressing both electrochemical and mechanical challenges. Despite their potential, the mechanisms governing lithium-ion transport within these systems remain insufficiently understood. In this study, we designed CPEs based on argyrodite-type Li₆PS₅Cl (LPSC) combined with two distinct polymer matrices: poly(ethylene oxide) (PEO) with 24.5 wt% lithium bis(trifluoromethane)sulfonimide (LiTFSI) and polycaprolactone (PCL) with 25.7 wt% LiTFSI. Through density functional theory (DFT) calculations, we investigated the interfacial chemistry of these materials, revealing critical insights into their stability and interactions. Additionally, ab initio molecular dynamics (AIMD) simulations of lithium electrodes interfaced with LPSC layers containing polymers and LiTFSI demonstrated that the polymer matrix significantly mitigates LPSC decomposition, compared to systems with only a lithium electrode and LPSC layers. These findings underscore the pivotal role of CPEs in improving the performance and longevity of ASSLBs, offering a promising path forward for next-generation energy storage technologies.

Keywords: all-solid-state lithium-ion batteries, composite solid electrolytes, DFT calculations, Li-ion transport

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Authors: Fernanda Pinheiro Martins, Pedro Teixeira Lacava

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The objective of this research is to analyze the effects of different spark plug conditions in engine-like conditions by applying computational fluid dynamics analysis. The 3D models applied consist of 3-Zones Extended Coherent Flame (ECFM-3Z) and Imposed Stretch Spark Ignition Model (ISSIM), respectively, for the combustion and the spark plug modelling. For this study, it was applied direct injection fuel system in a single cylinder engine operating with E0. The application of realistic operating conditions (load and speed) to the different cases studied will provide a deeper understanding of the effects of the spark plug gap, a result of parts outwearing in most of the cases, to the development of the combustion in engine-like conditions.

Keywords: engine, CFD, direct injection, combustion, spark plug

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Authors: Bruno Vicente, Sandra Rafael, Vera Rodrigues, Sandra Sorte, Sara Silva, Ana Isabel Miranda, Carlos Borrego

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Wind comfort for pedestrians is an important condition in urban areas. In Portugal, a country with 900 km of coastline, the wind direction are predominantly from Nor-Northwest with an average speed of 2.3 m·s -1 (at 2 m height). As a result, a set of city authorities have been requesting studies of pedestrian wind comfort for new urban areas/buildings, as well as to mitigate wind discomfort issues related to existing structures. This work covers the efficiency evaluation of a set of measures to reduce the wind speed in an outdoor auditorium (open space) located in a coastal Portuguese urban area. These measures include the construction of barriers, placed at upstream and downstream of the auditorium, and the planting of trees, placed upstream of the auditorium. The auditorium is constructed in the form of a porch, aligned with North direction, driving the wind flow within the auditorium, promoting channelling effects and increasing its speed, causing discomfort in the users of this structure. To perform the wind comfort assessment, two approaches were used: i) a set of experiments using the wind tunnel (physical approach), with a representative mock-up of the study area; ii) application of the CFD (Computational Fluid Dynamics) model VADIS (numerical approach). Both approaches were used to simulate the baseline scenario and the scenarios considering a set of measures. The physical approach was conducted through a quantitative method, using hot-wire anemometer, and through a qualitative analysis (visualizations), using the laser technology and a fog machine. Both numerical and physical approaches were performed for three different velocities (2, 4 and 6 m·s-1 ) and two different directions (NorNorthwest and South), corresponding to the prevailing wind speed and direction of the study area. The numerical results show an effective reduction (with a maximum value of 80%) of the wind speed inside the auditorium, through the application of the proposed measures. A wind speed reduction in a range of 20% to 40% was obtained around the audience area, for a wind direction from Nor-Northwest. For southern winds, in the audience zone, the wind speed was reduced from 60% to 80%. Despite of that, for southern winds, the design of the barriers generated additional hot spots (high wind speed), namely, in the entrance to the auditorium. Thus, a changing in the location of the entrance would minimize these effects. The results obtained in the wind tunnel compared well with the numerical data, also revealing the high efficiency of the purposed measures (for both wind directions).

Keywords: urban microclimate, pedestrian comfort, numerical modelling, wind tunnel experiments

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Authors: Mustafa Ekici

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Natural convection is a basic process which is important in a wide variety of practical applications. In essence, a heated fluid expands and rises from buoyancy due to decreased density. Numerous papers have been written on natural or mixed convection in vertical ducts heated on the side. These equations have been proved to be valuable tools for the modelling of many phenomena such as fluid dynamics. Finding solutions to such equations or system of equations are in general not an easy task. We propose a method, which is called differential transform method, of solving a non-linear equations and compare the results with some of the other techniques. Illustrative examples shows that the results are in good agreement.

Keywords: differential transform method, momentum, energy equation, boundry value problem

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Authors: Evangelos G. Ilias, Panagiotis G. Ilias, Vasileios T. Popotas

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The United Kingdom has one of the oldest railway networks in the world dating back to 1825 when the world’s first passenger railway was opened. The network has some 40,000 bridges of various construction types using a wide range of materials including masonry, steel, cast iron, wrought iron, concrete and timber. It is commonly accepted that the successful operation of the network is vital for the economy of the United Kingdom, consequently the cost effective maintenance of the existing infrastructure is a high priority to maintain the operability of the network, prevent deterioration and to extend the life of the assets. Every bridge on the railway network is required to be assessed every eighteen years and a structured approach to assessments is adopted with three main types of progressively more detailed assessments used. These assessment types include Level 0 (standardized spreadsheet assessment tools), Level 1 (analytical hand calculations) and Level 2 (generally finite element analyses). There is a degree of conservatism in the first two types of assessment dictated to some extent by the relevant standards which can lead to some structures not achieving the required load rating. In these situations, a Level 2 Assessment is often carried out using finite element analysis to uncover ‘latent strength’ and improve the load rating. If successful, the more sophisticated analysis can save on costly strengthening or replacement works and avoid disruption to the operational railway. This paper presents the ‘strengthening by assessment’ achieved by Level 2 analyses. The use of more accurate analysis assumptions and the implementation of non-linear modelling and functions (material, geometric and support) to better understand buckling modes and the structural behaviour of historic construction details that are not specifically covered by assessment codes are outlined. Metallic bridges which are susceptible to loss of section size through corrosion have largest scope for improvement by the Level 2 Assessment methodology. Three case studies are presented, demonstrating the effectiveness of the sophisticated Level 2 Assessment methodology using finite element analysis against the conservative approaches employed for Level 0 and Level 1 Assessments. One rail overbridge and two rail underbridges that did not achieve the required load rating by means of a Level 1 Assessment due to the inadequate restraint provided by U-Frame action are examined and the increase in assessed capacity given by the Level 2 Assessment is outlined.

Keywords: assessment, bridges, buckling, finite element analysis, non-linear modelling, strengthening

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Authors: Amin Chegenizadeh, Mahdi Keramatikerman, Hamid Nikraz

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Pavement engineering plays a significant role to develop cost effective and efficient highway and road networks. In general, pavement regarding structure is categorized in two core group namely flexible and rigid pavements. There are various benefits in application of rigid pavement. For instance, they have a longer life and lower maintenance costs in compare with the flexible pavement. In rigid pavement designs, temperature and thickness are two effective parameters that could widely affect the total cost of the project. In this study, a numerical modeling using Kenpave-Kenslab was performed to investigate the effect of these two important parameters in the rigid pavement.   

Keywords: rigid pavement, Kenpave, Kenslab, thickness, temperature

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Authors: Meltem Betül Sağlam, Halil İbrahim Güler, Aykut Sağlam

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In this work, phthalocyanine compounds containing α-naphtholbenzeinunits have been synthesized. Mutagenicity and DNA binding properties of the compounds were investigated by Salmonella/Microsome Assay and spectrophotometer. According to the results of the preliminary range finding tests, the compounds gave no toxic effect to all tester strain S. typhimurium TA98 and TA100 at doses of 500, 1100, 350, 500 and 750 µg/plate in the presence and absence of S9, respectively. This study showed that all compounds exhibited efficient DNA-binding activity. In conclusion, these non-toxic compounds may be used as effective DNA dyes for molecular biology studies.

Keywords: dye, mutagenicity, phthalocyanine, toxicity

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Authors: Ali Bahkali, Rayan Yousef Booq, Mohammad Khiyami

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

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

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Authors: Trevor C. Brown, David J. Miron

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Gas-solid physical adsorption methods are central to the characterization and optimization of the effective surface area, pore size and porosity for applications such as heterogeneous catalysis, and gas separation and storage. Properties such as adsorption uptake, capacity, equilibrium constants and Gibbs free energy are dependent on the composition and structure of both the gas and the adsorbent. However, challenges remain, in accurately calculating these properties from experimental data. Gas adsorption experiments involve measuring the amounts of gas adsorbed over a range of pressures under isothermal conditions. Various constant-parameter models, such as Langmuir and Brunauer-Emmett-Teller (BET) theories are used to provide information on adsorbate and adsorbent properties from the isotherm data. These models typically do not provide accurate interpretations across the full range of pressures and temperatures. The Langmuir adsorption isotherm is a simple approximation for modelling equilibrium adsorption data and has been effective in estimating surface areas and catalytic rate laws, particularly for high surface area solids. The Langmuir isotherm assumes the systematic filling of identical adsorption sites to a monolayer coverage. The BET model is based on the Langmuir isotherm and allows for the formation of multiple layers. These additional layers do not interact with the first layer and the energetics are equal to the adsorbate as a bulk liquid. This BET method is widely used to measure the specific surface area of materials. Both Langmuir and BET models assume that the affinity of the gas for all adsorption sites are identical and so the calculated adsorbent uptake at the monolayer and equilibrium constant are independent of coverage and pressure. Accurate representations of adsorption data have been achieved by extending the Langmuir and BET models to include pressure-varying uptake capacities and equilibrium constants. These parameters are determined using a novel regression technique called flexible least squares for time-varying linear regression. For isothermal adsorption the adsorption parameters are assumed to vary slowly and smoothly with increasing pressure. The flexible least squares for pressure-varying linear regression (FLS-PVLR) approach assumes two distinct types of discrepancy terms, dynamic and measurement for all parameters in the linear equation used to simulate the data. Dynamic terms account for pressure variation in successive parameter vectors, and measurement terms account for differences between observed and theoretically predicted outcomes via linear regression. The resultant pressure-varying parameters are optimized by minimizing both dynamic and measurement residual squared errors. Validation of this methodology has been achieved by simulating adsorption data for n-butane and isobutane on activated carbon at 298 K, 323 K and 348 K and for nitrogen on mesoporous alumina at 77 K with pressure-varying Langmuir and BET adsorption parameters (equilibrium constants and uptake capacities). This modeling provides information on the adsorbent (accessible surface area and micropore volume), adsorbate (molecular areas and volumes) and thermodynamic (Gibbs free energies) variations of the adsorption sites.

Keywords: Langmuir adsorption isotherm, BET adsorption isotherm, pressure-varying adsorption parameters, adsorbate and adsorbent properties and energetics

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Authors: I. Gahlouz, A. Chellil

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The paper concerns the estimation of system components faults by using an unknown inputs observer. To reach this goal, we used the Bond Graph approach to physical modelling. We showed that this graphical tool is allowing the representation of system components faults as unknown inputs within the state representation of the considered physical system. The study of the causal and structural features of the system (controllability, observability, finite structure, and infinite structure) based on the Bond Graph approach was hence fulfilled in order to design an unknown inputs observer which is used for the system component fault estimation.

Keywords: estimation, bond graph, controllability, observability

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Authors: A. El Amri, M. El Yakhloufi Haddou, A. Khamlichi

Abstract:

The numerical simulation based on the Finite Element Method (FEM) is widely used in academic institutes and in the industry. It is a useful tool to predict many phenomena present in the classical manufacturing forming processes such as fracture. But, the results of such numerical model depend strongly on the parameters of the constitutive behavior model. The influences of thermal and mechanical loads cause damage. The temperature and strain rate dependent materials’ properties and their modelling are discussed. A Johnson-Cook Model of damage has been selected for the numerical simulations. Virtual software called the ABAQUS 6.11 is used for finite element analysis. This model was introduced in order to give information concerning crack initiation during thermal and mechanical loads.

Keywords: thermo-mechanical fatigue, failure, numerical simulation, fracture, damage

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Authors: Rajaa Filali, Mohamed Bouhdadi

Abstract:

This paper presents an incremental development of the Dynamic Host Configuration Protocol (DHCP) in Event-B. DHCP is widely used communication protocol, which provides a standard mechanism to obtain configuration parameters. The specification is performed in a stepwise manner and verified through a series of refinements. The Event-B formal method uses the Rodin platform to modeling and verifying some properties of the protocol such as safety, liveness and deadlock freedom. To model and verify the protocol, we use the formal technique Event-B which provides an accessible and rigorous development method. This interaction between modelling and proving reduces the complexity and helps to eliminate misunderstandings, inconsistencies, and specification gaps.

Keywords: DHCP protocol, Event-B, refinement, proof obligation, Rodin

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Authors: Shiraz M. Mammadov, Elvin M. Aliyev, Adil A. Garibov

Abstract:

The role of the disulfochloride benzene in unsaturated rubbers (SKIN, SKN-26) which is in the systems of SKIN+disulfochloride benzene and SKN-26+disulfochloride benzene was studied by the radiation exposure. By the usage of physical, chemical and spectral methods the changes in the molecular structure of the rubber were shown after irradiation by y-rays at 300 kGy. The outputs and the emergence of the crosslinking in the elastomers for each system depending on absorbed dose were defined. It is suggested that the mechanism of radiation occurs by the heterogeneous transformation of elastomers in the presence of disulfochloride benzene.

Keywords: acrylonitrile-butadiene rubber, crosslinking, polyfunctional monomers, radiation, sensitizier, vulcanization

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Authors: Kevin De Castro Cogle, Mirian Kubo, Maria Anastasiadi, Fady Mohareb, Claire Rossi

Abstract:

Background: The bioaccessibility of bioactive compounds is a critical determinant of the nutritional quality of various food products. Despite its importance, there is a limited number of comprehensive studies aimed at assessing how the composition of a food matrix influences the bioaccessibility of a compound of interest. This knowledge gap has prompted a growing need to investigate the intricate relationship between food matrix formulations and the bioaccessibility of bioactive compounds. One such class of bioactive compounds that has attracted considerable attention is curcuminoids. These naturally occurring phytochemicals, extracted from the roots of Curcuma longa, have gained popularity owing to their purported health benefits and also well known for their poor bioaccessibility Project aim: The primary objective of this research project is to systematically assess the influence of matrix composition on the bioaccessibility of curcuminoids. Additionally, this study aimed to develop a series of predictive models for bioaccessibility, providing valuable insights for optimising the formula for functional foods and provide more descriptive nutritional information to potential consumers. Methods: Food formulations enriched with curcuminoids were subjected to in vitro digestion simulation, and their bioaccessibility was characterized with chromatographic and spectrophotometric techniques. The resulting data served as the foundation for the development of predictive models capable of estimating bioaccessibility based on specific physicochemical properties of the food matrices. Results: One striking finding of this study was the strong correlation observed between the concentration of macronutrients within the food formulations and the bioaccessibility of curcuminoids. In fact, macronutrient content emerged as a very informative explanatory variable of bioaccessibility and was used, alongside other variables, as predictors in a Bayesian hierarchical model that predicted curcuminoid bioaccessibility accurately (optimisation performance of 0.97 R2) for the majority of cross-validated test formulations (LOOCV of 0.92 R2). These preliminary results open the door to further exploration, enabling researchers to investigate a broader spectrum of food matrix types and additional properties that may influence bioaccessibility. Conclusions: This research sheds light on the intricate interplay between food matrix composition and the bioaccessibility of curcuminoids. This study lays a foundation for future investigations, offering a promising avenue for advancing our understanding of bioactive compound bioaccessibility and its implications for the food industry and informed consumer choices.

Keywords: bioactive bioaccessibility, food formulation, food matrix, machine learning, probabilistic modelling

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Authors: Arian Ebneyamini, Hoda Azimi, Jules Thibaults, F. Handan Tezel

Abstract:

In this study, a modification of Hennepe model for pervaporation separation of butanol from aqueous solutions using Polydimethylsiloxane (PDMS) mixed matrix membranes has been introduced and validated by experimental data. The model was compared to the original Hennepe model and few other models which are applicable for membrane gas separation processes such as Maxwell, Lewis Nielson and Pal. Theoretical modifications for non-ideal interface morphology have been offered to predict the permeability in case of interface void, interface rigidification and pore-blockage. The model was in a good agreement with experimental data.

Keywords: butanol, PDMS, modeling, pervaporation, mixed matrix membranes

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Authors: Yuzhi Cai

Abstract:

In this paper, we discuss a Bayesian approach to quantile autoregressive (QAR) time series model estimation and forecasting. Together with a combining forecasts technique, we then predict USD to GBP currency exchange rates. Combined forecasts contain all the information captured by the fitted QAR models at different quantile levels and are therefore better than those obtained from individual models. Our results show that an unequally weighted combining method performs better than other forecasting methodology. We found that a median AR model can perform well in point forecasting when the predictive density functions are symmetric. However, in practice, using the median AR model alone may involve the loss of information about the data captured by other QAR models. We recommend that combined forecasts should be used whenever possible.

Keywords: combining forecasts, MCMC, predictive density functions, quantile forecasting, quantile modelling

Procedia PDF Downloads 256