Search results for: computational simulation

Authors: Francesca Schiavello

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This work aims to create a hybrid algorithm, combining Quantum Approximate Optimization Algorithm (QAOA) with an Evolutionary Algorithm (EA) in the place of traditional gradient based optimization processes. QAOA’s were first introduced in 2014, where, at the time, their algorithm performed better than the traditional best known classical algorithm for Max-cut graphs. Whilst classical algorithms have improved since then and have returned to being faster and more efficient, this was a huge milestone for quantum computing, and their work is often used as a benchmarking tool and a foundational tool to explore variants of QAOA’s. This, alongside with other famous algorithms like Grover’s or Shor’s, highlights to the world the potential that quantum computing holds. It also presents the reality of a real quantum advantage where, if the hardware continues to improve, this could constitute a revolutionary era. Given that the hardware is not there yet, many scientists are working on the software side of things in the hopes of future progress. Some of the major limitations holding back quantum computing are the quality of qubits and the noisy interference they generate in creating solutions, the barren plateaus that effectively hinder the optimization search in the latent space, and the availability of number of qubits limiting the scale of the problem that can be solved. These three issues are intertwined and are part of the motivation for using EAs in this work. Firstly, EAs are not based on gradient or linear optimization methods for the search in the latent space, and because of their freedom from gradients, they should suffer less from barren plateaus. Secondly, given that this algorithm performs a search in the solution space through a population of solutions, it can also be parallelized to speed up the search and optimization problem. The evaluation of the cost function, like in many other algorithms, is notoriously slow, and the ability to parallelize it can drastically improve the competitiveness of QAOA’s with respect to purely classical algorithms. Thirdly, because of the nature and structure of EA’s, solutions can be carried forward in time, making them more robust to noise and uncertainty. Preliminary results show that the EA algorithm attached to QAOA can perform on par with the traditional QAOA with a Cobyla optimizer, which is a linear based method, and in some instances, it can even create a better Max-Cut. Whilst the final objective of the work is to create an algorithm that can consistently beat the original QAOA, or its variants, due to either speedups or quality of the solution, this initial result is promising and show the potential of EAs in this field. Further tests need to be performed on an array of different graphs with the parallelization aspect of the work commencing in October 2023 and tests on real hardware scheduled for early 2024.

Keywords: evolutionary algorithm, max cut, parallel simulation, quantum optimization

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Authors: Donald Wright

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The ultimate goal of this study is to reinvigorate the philosophical underpinnings the study of urbanization with scientific data with the goal of circumventing what seems an inevitable future clash between rural and urban populations. To that end urban infrastructure must be sustainable economically, politically and ecologically over the course of several generations as cities continue to grow with the incorporation of climate refugees. Our research will provide data concerning the projected increase in population over the coming two decades in Morocco, and the population will shift from rural areas to urban centers during that period of time. As a result, urban infrastructure will need to be adapted, developed or built to fit the demand of future internal migrations from rural to urban centers in Morocco. This paper will also examine how past experiences of internally displaced people give insight into the challenges faced by future migrants and, beyond the gathering of data, how people react to internal migration. This study employs four different sets of research tools. First, a large part of this study is archival, which involves compiling the relevant literature on the topic and its complex history. This step also includes gathering data bout migrations in Morocco from public data sources. Once the datasets are collected, the next part of the project involves populating the attribute fields and preprocessing the data to make it understandable and usable by machine learning algorithms. In tandem with the mathematical interpretation of data and projected migrations, this study benefits from a theoretical understanding of the critical apparatus existing around urban development of the 20th and 21st centuries that give us insight into past infrastructure development and the rationale behind it. Once the data is ready to be analyzed, different machine learning algorithms will be experimented (k-clustering, support vector regression, random forest analysis) and the results compared for visualization of the data. The final computational part of this study involves analyzing the data and determining what we can learn from it. This paper helps us to understand future trends of population movements within and between regions of North Africa, which will have an impact on various sectors such as urban development, food distribution and water purification, not to mention the creation of public policy in the countries of this region. One of the strengths of this project is the multi-pronged and cross-disciplinary methodology to the research question, which enables an interchange of knowledge and experiences to facilitate innovative solutions to this complex problem. Multiple and diverse intersecting viewpoints allow an exchange of methodological models that provide fresh and informed interpretations of otherwise objective data.

Keywords: climate change, machine learning, migration, Morocco, urban development

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Authors: Quentin Lobbe, David Chavalarias, Alexandre Delanoe

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The ICT revolution has given birth to an unprecedented world of digital traces and has impacted a wide number of knowledge-driven domains such as science, education or policy making. Nowadays, we are daily fueled by unlimited flows of articles, blogs, messages, tweets, etc. The internet itself can thus be considered as an unsteady hyper-textual environment where websites emerge and expand every day. But there are structures inside knowledge. A given text can always be studied in relation to others or in light of a specific socio-cultural context. By way of their textual traces, human beings are calling each other out: hypertext citations, retweets, vocabulary similarity, etc. We are in fact the architects of a giant web of elements of knowledge whose structures and shapes convey their own information. The global shapes of these digital traces represent a source of collective knowledge and the question of their visualization remains an opened challenge. How can we explore, browse and interact with such shapes? In order to navigate across these growing constellations of words and texts, interdisciplinary innovations are emerging at the crossroad between fields of social and computational sciences. In particular, complex systems approaches make it now possible to reconstruct the hidden structures of textual knowledge by means of multi-scale objects of research such as semantic maps and phylomemies. The phylomemy reconstruction is a generic method related to the co-word analysis framework. Phylomemies aim to reveal the temporal dynamics of large corpora of textual contents by performing inter-temporal matching on extracted knowledge domains in order to identify their conceptual lineages. This study aims to address the question of visualizing the global shapes of online political discussions related to the French presidential and legislative elections of 2017. We aim to build phylomemies on top of a dedicated collection of thousands of French political tweets enriched with archived contemporary news web articles. Our goal is to reconstruct the temporal evolution of online debates fueled by each political community during the elections. To that end, we want to introduce an iterative data exploration methodology implemented and tested within the free software Gargantext. There we combine synchronic and diachronic axis of visualization to reveal the dynamics of our corpora of tweets and web pages as well as their inner syntagmatic and paradigmatic relationships. In doing so, we aim to provide researchers with innovative methodological means to explore online semantic landscapes in a collaborative and reflective way.

Keywords: online political debate, French election, hyper-text, phylomemy

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

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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: Marzieh Moattari Mitra Abbasi, Masoud Mousavinasab, Poorahmad

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Background: Nurses in their daily practice need to communicate with patients and their families as well as health professional team members. Effective communication contributes to patients’ satisfaction which is a fundamental outcome of nursing practice. There are some evidences in support of patients' dissatisfaction with nurses’ performance in communication process. Therefore improving nurses’ communication skills is a necessity for nursing scholars and nursing administrators. Objective: The aim of the present study was to evaluate the effect of a 2-days workshop on nurses’ competencies and performances in communication in a central hospital located in the sought of Iran. Materials and Method: This is a randomized controlled trial which comprised of a convenient sample of 70 eligible nurses, working in a central hospital. They were randomly divided into 2 experimental and control groups. Nurses’ competencies was measured by an Objective Structured Clinical Examination (OSCE) and their performance was measured by asking eligible patients hospitalized in the nurses work setting during a one month period to evaluate nurses' communication skills before and 2 months after intervention. The experimental group participated in a 2 day workshop on communication skills. Content included in this workshop were: the importance of communication (verbal and non verbal), basic communication skills such as initiating the communication, active listening and questioning technique. Other subjects were patient teaching, problem solving, and decision making, cross cultural communication and breaking bad news. Appropriate teaching strategies such as brief didactic sessions, small group discussion and reflection were applied to enhance participants learning. The data was analyzed using SPSS 16. Result: A significant between group differences was found in nurses’ communication skills competencies and performances in the posttest. The mean scores of the experimental group was higher than that of the control group in the total score of OSCE as well as all stations of OSCE (p<0.003). Overall posttest mean scores of patient satisfaction with nurse's communication skills and all of its four dimensions significantly differed between the two groups of the study (p<0.001). Conclusion: This study shows that the education of nurses in communication skills, improves their competencies and performances. Measurement of Nurses’ communication skills as a central component of efficient nurse patient relationship by valid and reliable methods of evaluation is recommended. Also it is necessary to integrate teaching of communication skills in continuing nursing education programs. Trial Registration Number: IRCT201204042621N11

Keywords: communication skills, simulation, performance, competency, objective structure, clinical evaluation

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Authors: Victorita Radulescu

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Introduction: The sewage treatment plants, in the second stage, are formed by tanks having as main purpose the formation of the suspensions with high possible solid concentration values. The paper presents a solution to produce a rapid concentration of the slurry and sludge, having as main purpose the minimization as much as possible the size of the tanks. The solution is based on a rotor with bars, tested into two different areas of industrial activity: the remediation of the wastewater from the oil industry and, in the last year, into the mining industry. Basic Methods: It was designed, realized and tested a thickening system with vertical bars that manages to reduce sludge moisture content from 94% to 87%. The design was based on the hypothesis that the streamlines of the vortices detached from the rotor with vertical bars accelerate, under certain conditions, the sludge thickening. It is moved at the lateral sides, and in time, it became sediment. The formed vortices with the vertical axis in the viscous fluid, under the action of the lift, drag, weight, and inertia forces participate at a rapid aggregation of the particles thus accelerating the sludge concentration. Appears an interdependence between the Re number attached to the flow with vortex induced by the vertical bars and the size of the hydraulic compaction phenomenon, resulting from an accelerated process of sedimentation, therefore, a sludge thickening depending on the physic-chemical characteristics of the resulting sludge is projected the rotor's dimensions. Major findings/ Results: Based on the experimental measurements was performed the numerical simulation of the hydraulic rotor, as to assure the necessary vortices. The experimental measurements were performed to determine the optimal height and the density of the bars for the sludge thickening system, to assure the tanks dimensions as small as possible. The time thickening/settling was reduced by 24% compared to the conventional used systems. In the present, the thickeners intend to decrease the intermediate stage of water treatment, using primary and secondary settling; but they assume a quite long time, the order of 10-15 hours. By using this system, there are no intermediary steps; the thickening is done automatically when are created the vortices. Conclusions: The experimental tests were carried out in the wastewater treatment plant of the Refinery of oil from Brazi, near the city Ploiesti. The results prove its efficiency in reducing the time for compacting the sludge and the smaller humidity of the evacuated sediments. The utilization of this equipment is now extended and it is tested the mining industry, with significant results, in Lupeni mine, from the Jiu Valley.

Keywords: experimental tests, hydrodynamic modeling, rotor efficiency, wastewater treatment

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Authors: S. Mehrab Amiri, Nasser Talebbeydokhti

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Modeling sediment transport processes by means of numerical approach often poses severe challenges. In this way, a number of techniques have been suggested to solve flow and sediment equations in decoupled, semi-coupled or fully coupled forms. Furthermore, in order to capture flow discontinuities, a number of techniques, like artificial viscosity and shock fitting, have been proposed for solving these equations which are mostly required careful calibration processes. In this research, a numerical scheme for solving shallow water and Exner equations in fully coupled form is presented. First-Order Centered scheme is applied for producing required numerical fluxes and the reconstruction process is carried out toward using Monotonic Upstream Scheme for Conservation Laws to achieve a high order scheme.  In order to satisfy C-property of the scheme in presence of bed topography, Surface Gradient Method is proposed. Combining the presented scheme with fourth order Runge-Kutta algorithm for time integration yields a competent numerical scheme. In addition, to handle non-prismatic channels problems, Cartesian Cut Cell Method is employed. A trained Multi-Layer Perceptron Artificial Neural Network which is of Feed Forward Back Propagation (FFBP) type estimates sediment flow discharge in the model rather than usual empirical formulas. Hydrodynamic part of the model is tested for showing its capability in simulation of flow discontinuities, transcritical flows, wetting/drying conditions and non-prismatic channel flows. In this end, dam-break flow onto a locally non-prismatic converging-diverging channel with initially dry bed conditions is modeled. The morphodynamic part of the model is verified simulating dam break on a dry movable bed and bed level variations in an alluvial junction. The results show that the model is capable in capturing the flow discontinuities, solving wetting/drying problems even in non-prismatic channels and presenting proper results for movable bed situations. It can also be deducted that applying Artificial Neural Network, instead of common empirical formulas for estimating sediment flow discharge, leads to more accurate results.

Keywords: artificial neural network, morphodynamic model, sediment continuity equation, shallow water equations

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Authors: Jayahar Sivasubramanian

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Understanding laminar-turbulent transition process in hyper-sonic boundary layers is crucial for designing viable high speed flight vehicles. The study of transition becomes particularly important in the high speed regime due to the effect of transition on aerodynamic performance and heat transfer. However, even after many years of research, the transition process in hyper-sonic boundary layers is still not understood. This lack of understanding of the physics of the transition process is a major impediment to the development of reliable transition prediction methods. Towards this end, spatial Direct Numerical Simulations are conducted to investigate the instability waves generated by a localized disturbance in a hyper-sonic flat plate boundary layer. In order to model a natural transition scenario, the boundary layer was forced by a short duration (localized) pulse through a hole on the surface of the flat plate. The pulse disturbance developed into a three-dimensional instability wave packet which consisted of a wide range of disturbance frequencies and wave numbers. First, the linear development of the wave packet was studied by forcing the flow with low amplitude (0.001% of the free-stream velocity). The dominant waves within the resulting wave packet were identified as two-dimensional second mode disturbance waves. Hence the wall-pressure disturbance spectrum exhibited a maximum at the span wise mode number k = 0. The spectrum broadened in downstream direction and the lower frequency first mode oblique waves were also identified in the spectrum. However, the peak amplitude remained at k = 0 which shifted to lower frequencies in the downstream direction. In order to investigate the nonlinear transition regime, the flow was forced with a higher amplitude disturbance (5% of the free-stream velocity). The developing wave packet grows linearly at first before reaching the nonlinear regime. The wall pressure disturbance spectrum confirmed that the wave packet developed linearly at first. The response of the flow to the high amplitude pulse disturbance indicated the presence of a fundamental resonance mechanism. Lower amplitude secondary peaks were also identified in the disturbance wave spectrum at approximately half the frequency of the high amplitude frequency band, which would be an indication of a sub-harmonic resonance mechanism. The disturbance spectrum indicates, however, that fundamental resonance is much stronger than sub-harmonic resonance.

Keywords: boundary layer, DNS, hyper sonic flow, instability waves, wave packet

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Authors: Adel A. Ghoneim

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In most existing buildings in hot climate, cooling loads lead to high primary energy consumption and consequently high CO2 emissions. These can be substantially decreased with integrated renewable energy systems. Kuwait is characterized by its dry hot long summer and short warm winter. Kuwait receives annual total radiation more than 5280 MJ/m2 with approximately 3347 h of sunshine. Solar energy systems consist of PV modules and parabolic trough collectors are considered to satisfy electricity consumption, domestic water heating, and cooling loads of an existing building. This paper presents the results of an extensive program of energy conservation and energy generation using integrated photovoltaic (PV) modules and parabolic trough collectors (PTC). The program conducted on an existing institutional building intending to convert it into a Net-Zero Energy Building (NZEB) or near net Zero Energy Building (nNZEB). The program consists of two phases; the first phase is concerned with energy auditing and energy conservation measures at minimum cost and the second phase considers the installation of photovoltaic modules and parabolic trough collectors. The 2-storey building under consideration is the Applied Sciences Department at the College of Technological Studies, Kuwait. Single effect lithium bromide water absorption chillers are implemented to provide air conditioning load to the building. A numerical model is developed to evaluate the performance of parabolic trough collectors in Kuwait climate. Transient simulation program (TRNSYS) is adapted to simulate the performance of different solar system components. In addition, a numerical model is developed to assess the environmental impacts of building integrated renewable energy systems. Results indicate that efficient energy conservation can play an important role in converting the existing buildings into NZEBs as it saves a significant portion of annual energy consumption of the building. The first phase results in an energy conservation of about 28% of the building consumption. In the second phase, the integrated PV completely covers the lighting and equipment loads of the building. On the other hand, parabolic trough collectors of optimum area of 765 m2 can satisfy a significant portion of the cooling load, i.e about73% of the total building cooling load. The annual avoided CO2 emission is evaluated at the optimum conditions to assess the environmental impacts of renewable energy systems. The total annual avoided CO2 emission is about 680 metric ton/year which confirms the environmental impacts of these systems in Kuwait.

Keywords: building integrated renewable systems, Net-Zero energy building, solar fraction, avoided CO2 emission

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Authors: Szymon Kuczynski

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Poland is characterized by the presence of numerous sedimentary basins and hydrocarbon provinces. Since 2006 exploration for hydrocarbons in Poland become gradually more focus on new unconventional targets, particularly on the shale gas potential of the Upper Ordovician and Lower Silurian in the Baltic-Podlasie-Lublin Basin. The first forecast prepared by US Energy Information Administration in 2011 indicated to 5.3 Tcm of natural gas. In 2012, Polish Geological Institute presented its own forecast which estimated maximum reserves on 1.92 Tcm. The difference in the estimates was caused by problems with calculations of the initial amount of adsorbed, as well as free, gas trapped in shale rocks (GIIP - Gas Initially in Place). This value is dependent from sorption capacity, gas saturation and mutual interactions between gas, water, and rock. Determination of the reservoir type in the initial exploration phase brings essential knowledge, which has an impact on decisions related to the production. The study of porosity impact for phase envelope shift eliminates errors and improves production profitability. Confinement phenomenon affects flow characteristics, fluid properties, and phase equilibrium. The thermodynamic behavior of confined fluids in porous media is subject to the basic considerations for industrial applications such as hydrocarbons production. In particular the knowledge of the phase equilibrium and the critical properties of the contained fluid is essential for the design and optimization of such process. In pores with a small diameter (nanopores), the effect of the wall interaction with the fluid particles becomes significant and occurs in shale formations. Nano pore size is similar to the fluid particles’ diameter and the area of particles which flow without interaction with pore wall is almost equal to the area where this phenomenon occurs. The molecular simulation studies have shown an effect of confinement to the pseudo critical properties. Therefore, the critical parameters pressure and temperature and the flow characteristics of hydrocarbons in terms of nano-scale are under the strong influence of fluid particles with the pore wall. It can be concluded that the impact of a single pore size is crucial when it comes to the nanoscale because there is possible the above-described effect. Nano- porosity makes it difficult to predict the flow of reservoir fluid. Research are conducted to explain the mechanisms of fluid flow in the nanopores and gas extraction from porous media by desorption.

Keywords: adsorption, capillary condensation, phase envelope, nanopores, unconventional natural gas

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Authors: Kristina Pflug, Markus Busch

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Being able to predict polymer properties and processing behavior based on the applied operating reaction conditions in one of the key challenges in modern polymer reaction engineering. Especially, for cost-intensive processes such as the high-pressure polymerization of low-density polyethylene (LDPE) with high safety-requirements, the need for simulation-based process optimization and product design is high. A multi-scale modelling approach was set-up and validated via a series of high-pressure mini-plant autoclave reactor experiments. The approach starts with the numerical modelling of the complex reaction network of the LDPE polymerization taking into consideration the actual reaction conditions. While this gives average product properties, the complex polymeric microstructure including random short- and long-chain branching is calculated via a hybrid Monte Carlo-approach. Finally, the processing behavior of LDPE -its melt flow behavior- is determined in dependence of the previously determined polymeric microstructure using the branch on branch algorithm for randomly branched polymer systems. All three steps of the multi-scale modelling approach can be independently validated against analytical data. A triple-detector GPC containing an IR, viscosimetry and multi-angle light scattering detector is applied. It serves to determine molecular weight distributions as well as chain-length dependent short- and long-chain branching frequencies. 13C-NMR measurements give average branching frequencies, and rheological measurements in shear and extension serve to characterize the polymeric flow behavior. The accordance of experimental and modelled results was found to be extraordinary, especially taking into consideration that the applied multi-scale modelling approach does not contain parameter fitting of the data. This validates the suggested approach and proves its universality at the same time. In the next step, the modelling approach can be applied to other reactor types, such as tubular reactors or industrial scale. Moreover, sensitivity analysis for systematically varying process conditions is easily feasible. The developed multi-scale modelling approach finally gives the opportunity to predict and design LDPE processing behavior simply based on process conditions such as feed streams and inlet temperatures and pressures.

Keywords: low-density polyethylene, multi-scale modelling, polymer properties, reaction engineering, rheology

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Authors: Paramita Banerjee, K. R. S. Chandrakumar, G. P. Das

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Bulk MgH2 has drawn much attention for the purpose of hydrogen storage because of its high hydrogen storage capacity (~7.7 wt %) as well as low cost and abundant availability. However, its practical usage has been hindered because of its high hydrogen desorption enthalpy (~0.8 eV/H2 molecule), which results in an undesirable desorption temperature of 3000C at 1 bar H2 pressure. To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, a detailed first-principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12), as well as their interaction with molecular hydrogen (H2), is reported here. It has been found that due to the absence of d-electrons within the Mg atoms, hydrogen remained in molecular form even after its interaction with neutral and charged Mg nanoclusters. Interestingly, the H2 molecules do not enter into the interstitial positions of the nanoclusters. Rather, they remain on the surface by ornamenting these nanoclusters and forming new structures with a gravimetric density higher than 15 wt %. Our observation is that the inclusion of Grimme’s DFT-D3 dispersion correction in this weakly interacting system has a significant effect on binding of the H2 molecules with these nanoclusters. The dispersion corrected interaction energy (IE) values (0.1-0.14 eV/H2 molecule) fall in the right energy window, that is ideal for hydrogen storage. These IE values are further verified by using high-level coupled-cluster calculations with non-iterative triples corrections i.e. CCSD(T), (which has been considered to be a highly accurate quantum chemical method) and thereby confirming the accuracy of our ‘dispersion correction’ incorporated DFT calculations. The significance of the polarization and dispersion energy in binding of the H2 molecules are confirmed by performing energy decomposition analysis (EDA). A total of 16, 24, 32 and 36 H2 molecules can be attached to the neutral and charged nanoclusters of size m = 2, 4, 8 and 12 respectively. Ab-initio molecular dynamics (AIMD) simulation shows that the outermost H2 molecules are desorbed at a rather low temperature viz. 150 K (-1230C) which is expected. However, complete dehydrogenation of these nanoclusters occur at around 1000C. Most importantly, the host nanoclusters remain stable up to ~500 K (2270C). All these results on the adsorption and desorption of molecular hydrogen with neutral and charged Mg nanocluster systems indicate towards the possibility of reducing the dehydrogenation temperature of bulk MgH2 by designing new Mg-based nano materials which will be able to adsorb molecular hydrogen via this weak Mg-H2 interaction, rather than the strong Mg-H bonding. Notwithstanding the fact that in practical applications, these interactions will be further complicated by the effect of substrates as well as interactions with other clusters, the present study has implications on our fundamental understanding to this problem.

Keywords: density functional theory, DFT, hydrogen storage, molecular dynamics, molecular hydrogen adsorption, nanoclusters, physisorption

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Authors: Chetra Mang, Ahmadali Tahmasebimoradi, Xavier Lorang

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Lattice structures are widely used in various applications, especially in aeronautic, aerospace, and medical applications because of their high performance properties. Thanks to advancement of the additive manufacturing technology, the lattice structures can be manufactured by different methods such as laser beam melting technology. However, the presence of geometric defects in the lattice structures is inevitable due to the manufacturing process. The geometric defects may have high impact on the mechanical strength of the structures. This work analyzes the correlation between the manufacturing parameters and the mechanical strengths of the lattice structures. To do that, two types of the lattice structures; body-centered cubic with z-struts (BCCZ) structures made of Inconel718, and body-centered cubic (BCC) structures made of Scalmalloy, are manufactured by laser melting beam machine using Taguchi design of experiment. Each structure is placed on the substrate with a specific position and orientation regarding the roller direction of deposed metal powder. The position and orientation are considered as the manufacturing parameters. The geometric defects of each beam in the lattice are characterized and used to build the geometric model in order to perform simulations. Then, the mechanical strengths are defined by the homogeneous response as Young's modulus and yield strength. The distribution of mechanical strengths is observed as a function of manufacturing parameters. The mechanical response of the BCCZ structure is stretch-dominated, i.e., the mechanical strengths are directly dependent on the strengths of the vertical beams. As the geometric defects of vertical beams are slightly changed based on their position/orientation on the manufacturing substrate, the mechanical strengths are less dispersed. The manufacturing parameters are less influenced on the mechanical strengths of the structure BCCZ. The mechanical response of the BCC structure is bending-dominated. The geometric defects of inclined beam are highly dispersed within a structure and also based on their position/orientation on the manufacturing substrate. For different position/orientation on the substrate, the mechanical responses are highly dispersed as well. This shows that the mechanical strengths are directly impacted by manufacturing parameters. In addition, this work is carried out to study the uncertainty propagation of the geometric defects on the mechanical strength of the BCC lattice structure made of Scalmalloy. To do that, we observe the distribution of mechanical strengths of the lattice according to the distribution of the geometric defects. A probability density law is determined based on a statistical hypothesis corresponding to the geometric defects of the inclined beams. The samples of inclined beams are then randomly drawn from the density law to build the lattice structure samples. The lattice samples are then used for simulation to characterize the mechanical strengths. The results reveal that the distribution of mechanical strengths of the structures with the same manufacturing parameters is less dispersed than one of the structures with different manufacturing parameters. Nevertheless, the dispersion of mechanical strengths due to the structures with the same manufacturing parameters are unneglectable.

Keywords: geometric defects, lattice structure, mechanical strength, uncertainty propagation

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Authors: Weeradej Cheewapattananuwong, Keeree Srivichian, Godchamon Somchai, Wasin Phusanong, Nontawat Yoddamnern

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Natural rubber used for traffic devices in Thailand has been developed and researched for several years. When compared with Dry Rubber Content (DRC), the quality of Rib Smoked Sheet (RSS) is better. However, the cost of admixtures, especially CaCO₃ and sulphur, is higher than the cost of RSS itself. In this research, Flexible Guideposts and Rubber Fender Barriers (RFB) are taken into consideration. In case of flexible guideposts, the materials used are both RSS and DRC60%, but for RFB, only RSS is used due to the controlled performance tests. The objective of flexible guideposts and RFB is to decrease a number of accidents, fatal rates, and serious injuries. Functions of both devices are to save road users and vehicles as well as to absorb impact forces from vehicles so as to decrease of serious road accidents. This leads to the mitigation methods to remedy the injury of motorists, form severity to moderate one. The solution is to find the best practice of traffic devices using natural rubber under the engineering concepts. In addition, the performances of materials, such as tensile strength and durability, are calculated for the modulus of elasticity and properties. In the laboratory, the simulation of crashes, finite element of materials, LRFD, and concrete technology methods are taken into account. After calculation, the trials' compositions of materials are mixed and tested in the laboratory. The tensile test, compressive test, and weathering or durability test are followed and based on ASTM. Furthermore, the Cycle-Repetition Test of Flexible Guideposts will be taken into consideration. The final decision is to fabricate all materials and have a real test section in the field. In RFB test, there will be 13 crash tests, 7 Pickup Truck tests, and 6 Motorcycle Tests. The test of vehicular crashes happens for the first time in Thailand, applying the trial and error methods; for example, the road crash test under the standard of NCHRP-TL3 (100 kph) is changed to the MASH 2016. This is owing to the fact that MASH 2016 is better than NCHRP in terms of speed, types, and weight of vehicles and the angle of crash. In the processes of MASH, Test Level 6 (TL-6), which is composed of 2,270 kg Pickup Truck, 100 kph, and 25 degree of crash-angle is selected. The final test for real crash will be done, and the whole system will be evaluated again in Korea. The researchers hope that the number of road accidents will decrease, and Thailand will be no more in the top tenth ranking of road accidents in the world.

Keywords: LRFD, load and resistance factor design, ASTM, american society for testing and materials, NCHRP, national cooperation highway research program, MASH, manual for assessing safety hardware

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Authors: Yamina Boughari, Ruxandra Mihaela Botez, Florian Theel, Georges Ghazi

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Clearance of flight control laws of a civil aircraft is a long and expensive process in the Aerospace industry. Thousands of flight combinations in terms of speeds, altitudes, gross weights, centers of gravity and angles of attack have to be investigated, and proved to be safe. Nonetheless, in this method, a worst flight condition can be easily missed, and its missing would lead to a critical situation. Definitively, it would be impossible to analyze a model because of the infinite number of cases contained within its flight envelope, that might require more time, and therefore more design cost. Therefore, in industry, the technique of the flight envelope mesh is commonly used. For each point of the flight envelope, the simulation of the associated model ensures the satisfaction or not of specifications. In order to perform fast, comprehensive and effective analysis, other varying parameters models were developed by incorporating variations, or uncertainties in the nominal models, known as Linear Fractional Representation LFR models; these LFR models were able to describe the aircraft dynamics by taking into account uncertainties over the flight envelope. In this paper, the LFRs models are developed using the speeds and altitudes as varying parameters; The LFR models were built using several flying conditions expressed in terms of speeds and altitudes. The use of such a method has gained a great interest by the aeronautical companies that have seen a promising future in the modeling, and particularly in the design and certification of control laws. In this research paper, we will focus on the Cessna Citation X open loop stability analysis. The data are provided by a Research Aircraft Flight Simulator of Level D, that corresponds to the highest level flight dynamics certification; this simulator was developed by CAE Inc. and its development was based on the requirements of research at the LARCASE laboratory. The acquisition of these data was used to develop a linear model of the airplane in its longitudinal and lateral motions, and was further used to create the LFR’s models for 12 XCG /weights conditions, and thus the whole flight envelope using a friendly Graphical User Interface developed during this study. Then, the LFR’s models are analyzed using Interval Analysis method based upon Lyapunov function, and also the ‘stability and robustness analysis’ toolbox. The results were presented under the form of graphs, thus they have offered good readability, and were easily exploitable. The weakness of this method stays in a relatively long calculation, equal to about four hours for the entire flight envelope.

Keywords: flight control clearance, LFR, stability analysis, robustness analysis

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

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

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

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Authors: Haifeng Zhou, Tsungyang Liow, Xiaoguang Tu, Eujin Lim, Chao Li, Junfeng Song, Xianshu Luo, Ying Huang, Lianxi Jia, Lianwee Luo, Kim Dowon, Qing Fang, Mingbin Yu, Guoqiang Lo

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Several Germanium photodetectors (PD) built on silicon micro-disks are fabricated on the standard Si photonics multiple project wafers (MPW) and demonstrated to exhibit very low dark current, satisfactory operation bandwidth and moderate responsivity. Among them, a vertical p-i-n Ge PD based on a 2.0 µm-radius micro-disk has a dark current of as low as 35 nA, compared to a conventional PD current of 1 µA with an area of 100 µm2. The operation bandwidth is around 15 GHz at a reverse bias of 1V. The responsivity is about 0.6 A/W. Microdisk is a striking planar structure in integrated optics to enhance light-matter interaction and construct various photonics devices. The disk geometries feature in strongly and circularly confining light into an ultra-small volume in the form of whispering gallery modes. A laser may benefit from a microdisk in which a single mode overlaps the gain materials both spatially and spectrally. Compared to microrings, micro-disk removes the inner boundaries to enable even better compactness, which also makes it very suitable for some scenarios that electrical connections are needed. For example, an ultra-low power (≈ fJ) athermal Si modulator has been demonstrated with a bit rate of 25Gbit/s by confining both photons and electrically-driven carriers into a microscale volume.In this work, we study Si-based PDs with Ge selectively grown on a microdisk with the radius of a few microns. The unique feature of using microdisk for Ge photodetector is that mode selection is not important. In the applications of laser or other passive optical components, microdisk must be designed very carefully to excite the fundamental mode in a microdisk in that essentially the microdisk usually supports many higher order modes in the radial directions. However, for detector applications, this is not an issue because the local light absorption is mode insensitive. Light power carried by all modes are expected to be converted into photo-current. Another benefit of using microdisk is that the power circulation inside avoids any introduction of the reflector. A complete simulation model with all involved materials taken into account is established to study the promise of microdisk structures for photodetector by using finite difference time domain (FDTD) method. By viewing from the current preliminary data, the directions to further improve the device performance are also discussed.

Keywords: integrated optical devices, silicon photonics, micro-resonator, photodetectors

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Authors: Simran Baweja, Bhavika Kalal, Surajit Maity

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Photoinduced tautomerization reactions have been the centre of attention among the scientific community over the past several decades because of their significance in various biological systems. 7-azaindole (7AI) is considered a model system for DNA base pairing and to understand the role of such tautomerization reactions in mutations. To the best of our knowledge, extensive studies have been carried out on 7-azaindole and its solvent clusters exhibiting proton/ hydrogen transfer in both solution as well as gas phases. Derivatives of the above molecule, like 2,7- and 2,6-diazaindoles are proposed to have even better photophysical properties due to the presence of -aza group on the 2nd position. However, there are studies in the solution phase that suggest the relevance of these molecules, but there are no experimental studies reported in the gas phase yet. In our current investigation, we present the first gas phase spectroscopic data of 2,7-diazaindole (2,7-DAI) and its solvent cluster (2,7-DAI-H2O). In this, we have employed state-of-the-art laser spectroscopic methods such as fluorescence excitation (LIF), dispersed fluorescence (DF), resonant two-photon ionization-time of flight mass spectrometry (2C-R2PI), photoionization efficiency spectroscopy (PIE), IR-UV double resonance spectroscopy, i.e., fluorescence-dip infrared spectroscopy (FDIR) and resonant ion-dip infrared spectroscopy (IDIR) to understand the electronic structure of the molecule. The origin band corresponding to the S1 ← S0 transition of the bare 2,7-DAI is found to be positioned at 33910 cm-1, whereas the origin band corresponding to S1 ← S0 transition of the 2,7-DAI-H2O is positioned at 33074 cm-1. The red-shifted transition in the case of solvent cluster suggests the enhanced feasibility of excited state hydrogen/ proton transfer. The ionization potential for the 2,7-DAI molecule is found to be 8.92 eV which is significantly higher than the previously reported 7AI (8.11 eV) molecule, making it a comparatively complex molecule to study. The ionization potential is reduced by 0.14 eV in the case of 2,7-DAI-H2O (8.78 eV) cluster compared to that of 2,7-DAI. Moreover, on comparison with the available literature values of 7AI, we found the origin band of 2,7-DAI and 2,7-DAI-H2O to be red-shifted by -729 and -280 cm-1 respectively. The ground and excited state N-H stretching frequencies of the 27DAI molecule were determined using fluorescence-dip infrared spectra (FDIR) and resonant ion dip infrared spectroscopy (IDIR), obtained at 3523 and 3467 cm-1, respectively. The lower value of vNH in the electronically excited state of 27DAI implies the higher acidity of the group compared to the ground state. Moreover, we have done extensive computational analysis, which suggests that the energy barrier in the excited state reduces significantly as we increase the number of catalytic solvent molecules (S= H2O, NH3) as well as the polarity of solvent molecules. We found that the ammonia molecule is a better candidate for hydrogen transfer compared to water because of its higher gas-phase basicity. Further studies are underway to understand the excited state dynamics and photochemistry of such N-rich chromophores.

Keywords: excited state hydrogen transfer, supersonic expansion, gas phase spectroscopy, IR-UV double resonance spectroscopy, laser induced fluorescence, photoionization efficiency spectroscopy

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Authors: Fatemeh Deldarabdolmaleki, Mohamad Fakri Zaky Bin Ja'afar

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Having a daylit space together with view results in a pleasant and productive environment for office employees. A daylit space is a space which utilizes daylight as a basic source of illumination to fulfill user’s visual demands and minimizes the electric energy consumption. Malaysian weather is hot and humid all over the year because of its location in the equatorial belt. however, because most of the commercial buildings in Malaysia are air-conditioned, huge glass windows are normally installed in order to keep the physical and visual relation between inside and outside. As a result of climatic situation and mentioned new trend, an ordinary office has huge heat gain, glare, and discomfort for occupants. Balancing occupant’s comfort and energy conservation in a tropical climate is a real challenge. This study concentrates on evaluating a venetian blind system using per pixel analyzing tools based on the suggested cut-out metrics by the literature. Workplace area in a private office room has been selected as a case study. Eight-day measurement experiment was conducted to investigate the effect of different venetian blind angles in an office area under daylight conditions in Serdang, Malaysia. The study goal was to explore daylight comfort of a commercially available venetian blind system, its’ daylight sufficiency and excess (8:00 AM to 5 PM) as well as Glare examination. Recently developed software, analyzing High Dynamic Range Images (HDRI captured by CCD camera), such as radiance based Evalglare and hdrscope help to investigate luminance-based metrics. The main key factors are illuminance and luminance levels, mean and maximum luminance, daylight glare probability (DGP) and luminance ratio of the selected mask regions. The findings show that in most cases, morning session needs artificial lighting in order to achieve daylight comfort. However, in some conditions (e.g. 10° and 40° slat angles) in the second half of day the workplane illuminance level exceeds the maximum of 2000 lx. Generally, a rising trend is discovered toward mean window luminance and the most unpleasant cases occur after 2 P.M. Considering the luminance criteria rating, the uncomfortable conditions occur in the afternoon session. Surprisingly in no blind condition, extreme case of window/task ratio is not common. Studying the daylight glare probability, there is not any DGP value higher than 0.35 in this experiment.

Keywords: daylighting, energy simulation, office environment, Venetian blind

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Authors: Jerome Joshi

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The paper presents the modelling of financial markets using the Stochastic Pi Calculus model. The Stochastic Pi Calculus model is mainly used for biological applications; however, the feature of this model promotes its use in financial markets, more prominently in high frequency trading. The trading system can be broadly classified into exchange, market makers or intermediary traders and fundamental traders. The exchange is where the action of the trade is executed, and the two types of traders act as market participants in the exchange. High frequency trading, with its complex networks and numerous market participants (intermediary and fundamental traders) poses a difficulty while modelling. It involves the participants to seek the advantage of complex trading algorithms and high execution speeds to carry out large volumes of trades. To earn profits from each trade, the trader must be at the top of the order book quite frequently by executing or processing multiple trades simultaneously. This would require highly automated systems as well as the right sentiment to outperform other traders. However, always being at the top of the book is also not best for the trader, since it was the reason for the outbreak of the ‘Hot – Potato Effect,’ which in turn demands for a better and more efficient model. The characteristics of the model should be such that it should be flexible and have diverse applications. Therefore, a model which has its application in a similar field characterized by such difficulty should be chosen. It should also be flexible in its simulation so that it can be further extended and adapted for future research as well as be equipped with certain tools so that it can be perfectly used in the field of finance. In this case, the Stochastic Pi Calculus model seems to be an ideal fit for financial applications, owing to its expertise in the field of biology. It is an extension of the original Pi Calculus model and acts as a solution and an alternative to the previously flawed algorithm, provided the application of this model is further extended. This model would focus on solving the problem which led to the ‘Flash Crash’ which is the ‘Hot –Potato Effect.’ The model consists of small sub-systems, which can be integrated to form a large system. It is designed in way such that the behavior of ‘noise traders’ is considered as a random process or noise in the system. While modelling, to get a better understanding of the problem, a broader picture is taken into consideration with the trader, the system, and the market participants. The paper goes on to explain trading in exchanges, types of traders, high frequency trading, ‘Flash Crash,’ ‘Hot-Potato Effect,’ evaluation of orders and time delay in further detail. For the future, there is a need to focus on the calibration of the module so that they would interact perfectly with other modules. This model, with its application extended, would provide a basis for researchers for further research in the field of finance and computing.

Keywords: concurrent computing, high frequency trading, financial markets, stochastic pi calculus

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Authors: Edson Pierre, Gustavo de Jesus Lopez Nunez

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The objective of this work is to analyze how physics can be taught remotely through the use of platforms and software to attract the attention of 2nd-year high school students at Colégio Cívico Militar Professor Carmelita Souza Dias and point out how remote teaching can be a teaching-learning strategy during the period of social distancing. Teaching physics has been a challenge for teachers and students, permeating common sense with the great difficulty of teaching and learning the subject. The challenge increased in 2020 and 2021 with the impact caused by the new coronavirus pandemic (Sars-Cov-2) and its variants that have affected the entire world. With these changes, a new teaching modality emerged: remote teaching. It brought new challenges and one of them was promoting distance research experiences, especially in physics teaching, since there are learning difficulties and it is often impossible for the student to relate the theory observed in class with the reality that surrounds them. Teaching physics in schools faces some difficulties, which makes it increasingly less attractive for young people to choose this profession. Bearing in mind that the study of physics is very important, as it puts students in front of concrete and real situations, situations that physical principles can respond to, helping to understand nature, nourishing and nurturing a taste for science. The use of new platforms and software, such as PhET Interactive Simulations from the University of Colorado at Boulder, is a virtual laboratory that has numerous simulations of scientific experiments, which serve to improve the understanding of the content taught practically, facilitating student learning and absorption of content, being a simple, practical and free simulation tool, attracts more attention from students, causing them to acquire greater knowledge about the subject studied, or even a quiz, bringing certain healthy competitiveness to students, generating knowledge and interest in the themes used. The present study takes the Theory of Social Representations as a theoretical reference, examining the content and process of constructing the representations of teachers, subjects of our investigation, on the evaluation of teaching and learning processes, through a methodology of qualitative. The result of this work has shown that remote teaching was really a very important strategy for the process of teaching and learning physics in the 2nd year of high school. It provided greater interaction between the teacher and the student. Therefore, the teacher also plays a fundamental role since technology is increasingly present in the educational environment, and he is the main protagonist of this process.

Keywords: physics teaching, technologies, remote learning, pandemic

Procedia PDF Downloads 37

Authors: Evrim Colak, Andriy E. Serebryannikov, Pavel V. Usik, Ekmel Ozbay

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Working with a dielectric photonic crystal (PC) structure which does not include surface corrugations, unidirectional transmission and dual-beam splitting are observed under normal incidence as a result of the strong diffractions caused by the embedded defect layer. The defect layer has twice the period of the regular PC segments which sandwich the defect layer. Although the PC has even number of rows, the structural symmetry is broken due to the asymmetric placement of the defect layer with respect to the symmetry axis of the regular PC. The simulations verify that efficient splitting and occurrence of strong diffractions are related to the dispersion properties of the Floquet-Bloch modes of the photonic crystal. Unidirectional and bi-directional splitting, which are associated with asymmetric transmission, arise due to the dominant contribution of the first positive and first negative diffraction orders. The effect of the depth of the defect layer is examined by placing single defect layer in varying rows, preserving the asymmetry of PC. Even for deeply buried defect layer, asymmetric transmission is still valid even if the zeroth order is not coupled. This transmission is due to evanescent waves which reach to the deeply embedded defect layer and couple to higher order modes. In an additional selected performance, whichever surface is illuminated, i.e., in both upper and lower surface illumination cases, incident beam is split into two beams of equal intensity at the output surface where the intensity of the out-going beams are equal for both illumination cases. That is, although the structure is asymmetric, symmetric bidirectional transmission with equal transmission values is demonstrated and the structure mimics the behavior of symmetric structures. Finally, simulation studies including the examination of a coupled-cavity defect for two different permittivity values (close to the permittivity values of GaAs or Si and alumina) reveal unidirectional splitting for a wider band of operation in comparison to the bandwidth obtained in the case of a single embedded defect layer. Since the dielectric materials that are utilized are low-loss and weakly dispersive in a wide frequency range including microwave and optical frequencies, the studied structures should be scalable to the mentioned ranges.

Keywords: asymmetric transmission, beam deflection, blazing, bi-directional splitting, defect layer, dual beam splitting, Floquet-Bloch modes, isofrequency contours, line defect, oblique incidence, photonic crystal, unidirectionality

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Authors: Michael Mederle, Heinz Bernhardt

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The Management of machine fleets or autonomous vehicle control will considerably increase efficiency in future agricultural production. Especially entire process chains, e.g. harvesting complexes with several interacting combine harvesters, grain carts, and removal trucks, provide lots of optimization potential. Organization and pre-planning ensure to get these efficiency reserves accessible. One way to achieve this is to optimize infield path planning. Particularly autonomous machinery requires precise specifications about infield logistics to be navigated effectively and process optimized in the fields individually or in machine complexes. In the past, a lot of theoretical optimization has been done regarding infield logistics, mainly based on field geometry. However, there are reasons why farmers often do not apply the infield strategy suggested by mathematical route planning tools. To make the computational optimization more useful for farmers this study focuses on these influencing factors by expert interviews. As a result practice-oriented navigation not only to the field but also within the field will be possible. The survey study is intended to cover the entire range of German agriculture. Rural mixed farms with simple technology equipment are considered as well as large agricultural cooperatives which farm thousands of hectares using track guidance and various other electronic assistance systems. First results show that farm managers using guidance systems increasingly attune their infield-logistics on direction giving obstacles such as power lines. In consequence, they can avoid inefficient boom flippings while doing plant protection with the sprayer. Livestock farmers rather focus on the application of organic manure with its specific requirements concerning road conditions, landscape terrain or field access points. Cultivation of sugar beets makes great demands on infield patterns because of its particularities such as the row crop system or high logistics demands. Furthermore, several machines working in the same field simultaneously influence each other, regardless whether or not they are of the equal type. Specific infield strategies always are based on interactions of several different influences and decision criteria. Single working steps like tillage, seeding, plant protection or harvest mostly cannot be considered each individually. The entire production process has to be taken into consideration to detect the right infield logistics. One long-term objective of this examination is to integrate the obtained influences on infield strategies as decision criteria into an infield navigation tool. In this way, path planning will become more practical for farmers which is a basic requirement for automatic vehicle control and increasing process efficiency.

Keywords: autonomous vehicle control, infield logistics, path planning, process optimizing

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Authors: Bina Gupta, Rashmi Singh, Harshit Mahandra

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Molybdenum is a strategic metal and finds applications in petroleum refining, thermocouples, X-ray tubes and in making of steel alloy owing to its high melting temperature and tensile strength. The growing significance and economic value of molybdenum has increased interest in the development of efficient processes aiming its recovery from secondary sources. Main secondary sources of Mo are molybdenum catalysts which are used for hydrodesulphurisation process in petrochemical refineries. The activity of these catalysts gradually decreases with time during the desulphurisation process as the catalysts get contaminated with toxic material and are dumped as waste which leads to environmental issues. In this scenario, recovery of molybdenum from spent catalyst is significant from both economic and environmental point of view. Recently ionic liquids have gained prominence due to their low vapour pressure, high thermal stability, good extraction efficiency and recycling capacity. The present study reports recovery of molybdenum from Mo-Co spent leach liquor using Cyphos IL 102[trihexyl(tetradecyl)phosphonium bromide] as an extractant. Spent catalyst was leached with 3.0 mol/L HCl, and the leach liquor containing Mo-870 ppm, Co-341 ppm, Al-508 ppm and Fe-42 ppm was subjected to extraction step. The effect of extractant concentration on the leach liquor was investigated and almost 85% extraction of Mo was achieved with 0.05 mol/L Cyphos IL 102. Results of stripping studies revealed that 2.0 mol/L HNO3 can effectively strip 94% of the extracted Mo from the loaded organic phase. McCabe- Thiele diagrams were constructed to determine the number of stages required for quantitative extraction and stripping of molybdenum and were confirmed by countercurrent simulation studies. According to McCabe- Thiele extraction and stripping isotherms, two stages are required for quantitative extraction and stripping of molybdenum at A/O= 1:1. Around 95.4% extraction of molybdenum was achieved in two-stage counter current at A/O= 1:1 with the negligible extraction of Co and Al. However, iron was coextracted and removed from the loaded organic phase by scrubbing with 0.01 mol/L HCl. Quantitative stripping (~99.5 %) of molybdenum was achieved with 2.0 mol/L HNO₃ in two stages at O/A=1:1. Overall ~95.0% molybdenum with 99 % purity was recovered from Mo-Co spent catalyst. From the strip solution, MoO₃ was obtained by crystallization followed by thermal decomposition. The product obtained after thermal decomposition was characterized by XRD, FE-SEM and EDX techniques. XRD peaks of MoO₃ correspond to molybdite Syn-MoO₃ structure. FE-SEM depicts the rod-like morphology of synthesized MoO₃. EDX analysis of MoO₃ shows 1:3 atomic percentage of molybdenum and oxygen. The synthesised MoO₃ can find application in gas sensors, electrodes of batteries, display devices, smart windows, lubricants and as a catalyst.

Keywords: cyphos Il 102, extraction, spent mo-co catalyst, recovery

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Authors: Man-Yu Wong, Siyu Zhou, Zhiqiang Cao

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In quality of life, health service utilization is an important determinant of medical resource expenditures on Colorectal cancer (CRC) care, a better understanding of the increased utilization of health services is essential for optimizing the allocation of healthcare resources to services and thus for enhancing the service quality, especially for high expenditure on CRC care like Hong Kong region. In assessing the association between the health-related quality of life (HRQOL) and health service utilization in patients with colorectal neoplasm, count data models can be used, which account for over dispersion or extra zero counts. In our data, the HRQOL evaluation is a self-reported measure obtained from a questionnaire completed by the patients, misreports and variations in the data are inevitable. Besides, there are more zero counts from the observed number of clinical consultations (observed frequency of zero counts = 206) than those from a Poisson distribution with mean equal to 1.33 (expected frequency of zero counts = 156). This suggests that excess of zero counts may exist. Therefore, we study tests for detecting zero-inflation in models with measurement error in covariates. Method: Under classical measurement error model, the approximate likelihood function for zero-inflation Poisson regression model can be obtained, then Approximate Maximum Likelihood Estimation(AMLE) can be derived accordingly, which is consistent and asymptotically normally distributed. By calculating score function and Fisher information based on AMLE, a score test is proposed to detect zero-inflation effect in ZIP model with measurement error. The proposed test follows asymptotically standard normal distribution under H0, and it is consistent with the test proposed for zero-inflation effect when there is no measurement error. Results: Simulation results show that empirical power of our proposed test is the highest among existing tests for zero-inflation in ZIP model with measurement error. In real data analysis, with or without considering measurement error in covariates, existing tests, and our proposed test all imply H0 should be rejected with P-value less than 0.001, i.e., zero-inflation effect is very significant, ZIP model is superior to Poisson model for analyzing this data. However, if measurement error in covariates is not considered, only one covariate is significant; if measurement error in covariates is considered, only another covariate is significant. Moreover, the direction of coefficient estimations for these two covariates is different in ZIP regression model with or without considering measurement error. Conclusion: In our study, compared to Poisson model, ZIP model should be chosen when assessing the association between condition-specific HRQOL and health service utilization in patients with colorectal neoplasm. and models taking measurement error into account will result in statistically more reliable and precise information.

Keywords: count data, measurement error, score test, zero inflation

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Authors: Mehrnaz Mostafavi

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Recent advances in single-molecule protein identification (ID) and quantification techniques are poised to revolutionize proteomics, enabling researchers to delve into single-cell proteomics and identify low-abundance proteins crucial for biomedical and clinical research. This paper introduces a different approach to single-molecule protein ID and quantification using tri-color amino acid tags and a plasmonic nanopore device. A comprehensive simulator incorporating various physical phenomena was designed to predict and model the device's behavior under diverse experimental conditions, providing insights into its feasibility and limitations. The study employs a whole-proteome single-molecule identification algorithm based on convolutional neural networks, achieving high accuracies (>90%), particularly in challenging conditions (95–97%). To address potential challenges in clinical samples, where post-translational modifications affecting labeling efficiency, the paper evaluates protein identification accuracy under partial labeling conditions. Solid-state nanopores, capable of processing tens of individual proteins per second, are explored as a platform for this method. Unlike techniques relying solely on ion-current measurements, this approach enables parallel readout using high-density nanopore arrays and multi-pixel single-photon sensors. Convolutional neural networks contribute to the method's versatility and robustness, simplifying calibration procedures and potentially allowing protein ID based on partial reads. The study also discusses the efficacy of the approach in real experimental conditions, resolving functionally similar proteins. The theoretical analysis, protein labeler program, finite difference time domain calculation of plasmonic fields, and simulation of nanopore-based optical sensing are detailed in the methods section. The study anticipates further exploration of temporal distributions of protein translocation dwell-times and the impact on convolutional neural network identification accuracy. Overall, the research presents a promising avenue for advancing single-molecule protein identification and quantification with broad applications in proteomics research. The contributions made in methodology, accuracy, robustness, and technological exploration collectively position this work at the forefront of transformative developments in the field.

Keywords: nano proteomics, nanopore-based optical sensing, deep learning, artificial intelligence

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Authors: Lin-Han Chiang Hsieh, Hsiao-Yi Lin

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This study aims to determine the impact of the disclosure of flood potential map on housing prices. The disclosure is supposed to mitigate the market failure by reducing information asymmetry. On the other hand, opponents argue that the official disclosure of simulated results will only create unnecessary disturbances on the housing market. This study identifies the impact of the disclosure of the flood potential map by comparing the hedonic price of flood potential before and after the disclosure. The flood potential map used in this study is published by Taipei municipal government in 2015, which is a result of a comprehensive simulation based on geographical, hydrological, and meteorological factors. The residential property sales data of 2013 to 2016 is used in this study, which is collected from the actual sales price registration system by the Department of Land Administration (DLA). The result shows that the impact of flood potential on residential real estate market is statistically significant both before and after the disclosure. But the trend is clearer after the disclosure, suggesting that the disclosure does have an impact on the market. Also, the result shows that the impact of flood potential differs by the severity and frequency of precipitation. The negative impact for a relatively mild, high frequency flood potential is stronger than that for a heavy, low possibility flood potential. The result indicates that home buyers are of more concern to the frequency, than the intensity of flood. Another contribution of this study is in the methodological perspective. The classic hedonic price analysis with OLS regression suffers from two spatial problems: the endogeneity problem caused by omitted spatial-related variables, and the heterogeneity concern to the presumption that regression coefficients are spatially constant. These two problems are seldom considered in a single model. This study tries to deal with the endogeneity and heterogeneity problem together by combining the spatial fixed-effect model and geographically weighted regression (GWR). A series of literature indicates that the hedonic price of certain environmental assets varies spatially by applying GWR. Since the endogeneity problem is usually not considered in typical GWR models, it is arguable that the omitted spatial-related variables might bias the result of GWR models. By combing the spatial fixed-effect model and GWR, this study concludes that the effect of flood potential map is highly sensitive by location, even after controlling for the spatial autocorrelation at the same time. The main policy application of this result is that it is improper to determine the potential benefit of flood prevention policy by simply multiplying the hedonic price of flood risk by the number of houses. The effect of flood prevention might vary dramatically by location.

Keywords: flood potential, hedonic price analysis, endogeneity, heterogeneity, geographically-weighted regression

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Authors: Danny Barash

Abstract:

Riboswitches are RNA genetic control elements that were originally discovered in bacteria and provide a unique mechanism of gene regulation. They work without the participation of proteins and are believed to represent ancient regulatory systems in the evolutionary timescale. One of the biggest challenges in riboswitch research is that many are found in prokaryotes but only a small percentage of known riboswitches have been found in certain eukaryotic organisms. The few examples of eukaryotic riboswitches were identified using sequence-based bioinformatics search methods that include some slight structural considerations. These pattern-matching methods were the first ones to be applied for the purpose of riboswitch detection and they can also be programmed very efficiently using a data structure called affix arrays, making them suitable for genome-wide searches of riboswitch patterns. However, they are limited by their ability to detect harder to find riboswitches that deviate from the known patterns. Several methods have been developed since then to tackle this problem. The most commonly used by practitioners is Infernal that relies on Hidden Markov Models (HMMs) and Covariance Models (CMs). Profile Hidden Markov Models were also carried out in the pHMM Riboswitch Scanner web application, independently from Infernal. Other computational approaches that have been developed include RMDetect by the use of 3D structural modules and RNAbor that utilizes Boltzmann probability of structural neighbors. We have tried to incorporate more sophisticated secondary structure considerations based on RNA folding prediction using several strategies. The first idea was to utilize window-based methods in conjunction with folding predictions by energy minimization. The moving window approach is heavily geared towards secondary structure consideration relative to sequence that is treated as a constraint. However, the method cannot be used genome-wide due to its high cost because each folding prediction by energy minimization in the moving window is computationally expensive, enabling to scan only at the vicinity of genes of interest. The second idea was to remedy the inefficiency of the previous approach by constructing a pipeline that consists of inverse RNA folding considering RNA secondary structure, followed by a BLAST search that is sequence-based and highly efficient. This approach, which relies on inverse RNA folding in general and our own in-house fragment-based inverse RNA folding program called RNAfbinv in particular, shows capability to find attractive candidates that are missed by Infernal and other standard methods being used for riboswitch detection. We demonstrate attractive candidates found by both the moving-window approach and the inverse RNA folding approach performed together with BLAST. We conclude that structure-based methods like the two strategies outlined above hold considerable promise in detecting riboswitches and other conserved RNAs of functional importance in a variety of organisms.

Keywords: riboswitches, RNA folding prediction, RNA structure, structure-based methods

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Authors: Mostafa Shahriari, Sergio Rojas, David Pardo, Angel Rodriguez- Rozas, Shaaban A. Bakr, Victor M. Calo, Ignacio Muga

Abstract:

Logging-While Drilling (LWD) is a technique to record down-hole logging measurements while drilling the well. Nowadays, LWD devices (e.g., nuclear, sonic, resistivity) are mostly used commercially for geo-steering applications. Modern borehole resistivity tools are able to measure all components of the magnetic field by incorporating tilted coils. The depth of investigation of LWD tools is limited compared to the thickness of the geological layers. Thus, it is a common practice to approximate the Earth’s subsurface with a sequence of 1D models. For a 1D model, we can reduce the dimensionality of the problem using a Hankel transform. We can solve the resulting system of ordinary differential equations (ODEs) either (a) analytically, which results in a so-called semi-analytic method after performing a numerical inverse Hankel transform, or (b) numerically. Semi-analytic methods are used by the industry due to their high performance. However, they have major limitations, namely: -The analytical solution of the aforementioned system of ODEs exists only for piecewise constant resistivity distributions. For arbitrary resistivity distributions, the solution of the system of ODEs is unknown by today’s knowledge. -In geo-steering, we need to solve inverse problems with respect to the inversion variables (e.g., the constant resistivity value of each layer and bed boundary positions) using a gradient-based inversion method. Thus, we need to compute the corresponding derivatives. However, the analytical derivatives of cross-bedded formation and the analytical derivatives with respect to the bed boundary positions have not been published to the best of our knowledge. The main contribution of this work is to overcome the aforementioned limitations of semi-analytic methods by solving each 1D model (associated with each Hankel mode) using an efficient multi-scale finite element method. The main idea is to divide our computations into two parts: (a) offline computations, which are independent of the tool positions and we precompute only once and use them for all logging positions, and (b) online computations, which depend upon the logging position. With the above method, (a) we can consider arbitrary resistivity distributions along the 1D model, and (b) we can easily and rapidly compute the derivatives with respect to any inversion variable at a negligible additional cost by using an adjoint state formulation. Although the proposed method is slower than semi-analytic methods, its computational efficiency is still high. In the presentation, we shall derive the mathematical variational formulation, describe the proposed multi-scale finite element method, and verify the accuracy and efficiency of our method by performing a wide range of numerical experiments and comparing the numerical solutions to semi-analytic ones when the latest are available.

Keywords: logging-While-Drilling, resistivity measurements, multi-scale finite elements, Hankel transform

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Authors: Simona Maria Ignat

Abstract:

Bullying online has been an increasing studied topic during the last years. Different approaches, psychological, linguistic, or computational, have been applied. To our best knowledge, a definition and a set of characteristics of phenomenon agreed internationally as a common framework are still waiting for answers. Thus, the objectives of this paper are the identification of bullying utterances on Twitter and their algorithms. This research paper is focused on the identification of words or groups of words, categorized as “utterances”, with bullying effect, from Twitter platform, extracted on a set of legislative criteria. This set is the result of analysis followed by synthesis of law documents on bullying(online) from United States of America, European Union, and Ireland. The outcome is a linguistic corpus with approximatively 10,000 entries. The methods applied to the first objective have been the following. The discourse analysis has been applied in identification of keywords with bullying effect in texts from Google search engine, Images link. Transcription and anonymization have been applied on texts grouped in CL1 (Corpus linguistics 1). The keywords search method and the legislative criteria have been used for identifying bullying utterances from Twitter. The texts with at least 30 representations on Twitter have been grouped. They form the second corpus linguistics, Bullying utterances from Twitter (CL2). The entries have been identified by using the legislative criteria on the the BoW method principle. The BoW is a method of extracting words or group of words with same meaning in any context. The methods applied for reaching the second objective is the conversion of parts of speech to alphabetical and numerical symbols and writing the bullying utterances as algorithms. The converted form of parts of speech has been chosen on the criterion of relevance within bullying message. The inductive reasoning approach has been applied in sampling and identifying the algorithms. The results are groups with interchangeable elements. The outcomes convey two aspects of bullying: the form and the content or meaning. The form conveys the intentional intimidation against somebody, expressed at the level of texts by grammatical and lexical marks. This outcome has applicability in the forensic linguistics for establishing the intentionality of an action. Another outcome of form is a complex of graphemic variations essential in detecting harmful texts online. This research enriches the lexicon already known on the topic. The second aspect, the content, revealed the topics like threat, harassment, assault, or suicide. They are subcategories of a broader harmful content which is a constant concern for task forces and legislators at national and international levels. These topic – outcomes of the dataset are a valuable source of detection. The analysis of content revealed algorithms and lexicons which could be applied to other harmful contents. A third outcome of content are the conveyances of Stylistics, which is a rich source of discourse analysis of social media platforms. In conclusion, this corpus linguistics is structured on legislative criteria and could be used in various fields.

Keywords: corpus linguistics, cyberbullying, legislation, natural language processing, twitter

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