Search results for: complex dynamics

Authors: T. J. Jamaleddine

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Purge columns or degasser vessels are widely used in the polyolefin process for removing trapped hydrocarbons and in-excess catalyst residues from the polymer particles. A uniform distribution of purged gases coupled with a plug-flow characteristic inside the column system is desirable to obtain optimum desorption characteristics of trapped hydrocarbon and catalyst residues. Computational Fluid Dynamics (CFD) approach is a promising tool for design optimization of these vessels. The success of this approach is profoundly dependent on the solution strategy and the choice of geometrical layout at the vessel outlet. Filling the column with solids and initially solving for the solids flow minimized numerical diffusion substantially. Adopting a cylindrical configuration at the vessel outlet resulted in less numerical instability and resembled the hydrodynamics flow of solids in the hopper segment reasonably well.

Keywords: CFD, degasser vessel, gas-solids flow, gas purging, purge column, species transport

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Authors: Divya Pande

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The dynamics of culture expresses itself in language. Even after India got independence in 1947 English subtly crept in the language of the masses with a silent and powerful flow towards the vernacular. The culture contact resulted in learning and emergence of a new language across the Hindi speaking belt of Northern and Central India. The hybrid words thus formed displaced the original word and got contextualized and absorbed in the language of the common masses. The research paper explores the interesting new vocabulary used extensively in the urban and rural districts of the state of Uttar- Pradesh which is the most populous state of India. The paper adopts a two way classification- formal and contextual for the analysis of the hybrid vocabulary of the linguistic items where one element is necessarily from the English language and the other from the Hindi. The new vocabulary represents languages of the wider world cutting across the geographical and the cultural barriers. The paper also broadly points out to the Hinglish commonly used in the state.

Keywords: assimilation, culture contact, Hinglish, hybrid words

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Authors: Ifigeneia V. Mavragani, Zacharenia Nikitaki, George Kalantzis, George Iliakis, Alexandros G. Georgakilas

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Complex DNA damage consisting of a combination of DNA lesions, such as Double Strand Breaks (DSBs) and non-DSB base lesions occurring in a small volume is considered as one of the most important biological endpoints regarding ionizing radiation (IR) exposure. Strong theoretical (Monte Carlo simulations) and experimental evidence suggests an increment of the complexity of DNA damage and therefore repair resistance with increasing linear energy transfer (LET). Experimental detection of complex (clustered) DNA damage is often associated with technical deficiencies limiting its measurement, especially in cellular or tissue systems. Our groups have recently made significant improvements towards the identification of key parameters relating to the efficient detection of complex DSBs and non-DSBs in human cellular systems exposed to IR of varying quality (γ-, X-rays 0.3-1 keV/μm, α-particles 116 keV/μm and 36Ar ions 270 keV/μm). The induction and processing of DSB and non-DSB-oxidative clusters were measured using adaptations of immunofluorescence (γH2AX or 53PB1 foci staining as DSB probes and human repair enzymes OGG1 or APE1 as probes for oxidized purines and abasic sites respectively). In the current study, Relative Biological Effectiveness (RBE) values for DSB and non-DSB induction have been measured in different human normal (FEP18-11-T1) and cancerous cell lines (MCF7, HepG2, A549, MO59K/J). The experimental results are compared to simulation data obtained using a validated microdosimetric fast Monte Carlo DNA Damage Simulation code (MCDS). Moreover, this simulation approach is implemented in two realistic clinical cases, i.e. prostate cancer treatment using X-rays generated by a linear accelerator and a pediatric osteosarcoma case using a 200.6 MeV proton pencil beam. RBE values for complex DNA damage induction are calculated for the tumor areas. These results reveal a disparity between theory and experiment and underline the necessity for implementing highly precise and more efficient experimental and simulation approaches.

Keywords: complex DNA damage, DNA damage simulation, protons, radiotherapy

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Authors: Zair Nadje, Attoui Badra, Miloudi Abdelmonem

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This study aims to assess sensitivity to nitrate pollution and monitor the temporal evolution of nitrate contents in groundwater using statistical models and map their spatial distribution. The nitrate levels observed in the waters of the town of El-Oued differ from one aquifer to another. Indeed, the waters of the Quaternary aquifer are the richest in nitrates, with average annual contents varying from 6 mg/l to 85 mg/l, for an average of 37 mg/l. These levels are higher than the WHO standard (50 mg/l) for drinking water. At the water level of the Terminal Complex (CT) aquifer, the annual average nitrate levels vary from 14 mg/l to 37 mg/l, with an average of 18 mg/l. In the Terminal Complex, excessive nitrate levels are observed in the central localities of the study area. The spatial distribution of nitrates in the waters of the Quaternary aquifer shows that the majority of the catchment points of this aquifer are subject to nitrate pollution. This study shows that in the waters of the Terminal Complex aquifer, nitrate pollution evolves in two major areas. The first focus is South-North, following the direction of underground flow. The second is West-East, progressing towards the East zone. The temporal distribution of nitrate contents in the water of the Terminal Complex aquifer in the city of El-Oued showed that for decades, nitrate contents have suffered a decline after an increase. This evolution of nitrate levels is linked to demographic growth and the rapid urbanization of the city of El-Oued.

Keywords: anthropogenic activities, groundwater, nitrates, pollution, arid zones city of El-Oued, Algeria

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Authors: Anahit Khananyan

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The results of the long-term Jungian analysis with female clients from Eastern and Asian countries, which belong to collectivist cultures, are summarised in the article. The goal of the paper is to describe the cultural complex, which was found by the author in the analysis of women of collectivistic culture. It was named “the repression of Animus”. Generally, C.G.Jung himself and the Post-Jungians studied conditions caused by the possession by Animus. The conditions and cases of the repressed Animus, depending on the type of culture and cultural complexes, as we know, were not widely disseminated. C.G. Jung discovered and recognized the Animus as the second component of a pair of opposites of the psyche of women – femininity and Animus. In the way of individuation, an awareness of manifestations of Animus plays an important role: understanding the differences between negative and positive Animus as well as the Animus and the Shadow, then standing the tension of the presence of a pair of opposites - femininity and Animus, acceptance of the tension of them, finding the balance between them and reconciliation of this opposites. All of the above are steps towards the realization of the Animus, its release Animua, and the healing of the psyche. In the paper, the author will share her experience of analyzing the women of different collectivist cultures and her experience of recognizing the repressed Animus during the analysis. Also, she will describe some peculiarities of upbringing and cultural traditions, which reflected the cultural complex of repression of Animus. This complex is manifested in the traditions of girls' upbringing in accordance with which an image of a woman with overly developed femininity and an absence or underdeveloped Animus is idealized and encouraged as well as an evaluating attitude towards females who have to correspond to this image and fulfill the role prescribed in this way in the family and society.

Keywords: analysis, cultural complex, animus, manifestation, culture

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Authors: Shreya Borthakur, Aastha Vartak

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This Electroencephalogram (EEG) project on Rapid Visual Serial Processing (RSVP) paradigm explores the temporal dynamics of visual attention processing in response to rapidly presented visual stimuli. The study builds upon previous research that used real-world images in RSVP tasks to understand the emergence of object representations in the human brain. The objectives of the research include investigating the differences in accuracy and reaction times between 5 Hz and 20 Hz presentation rates, as well as examining the prominent brain waves, particularly alpha and beta waves, associated with the attention task. The pre-processing and data analysis involves filtering EEG data, creating epochs for target stimuli, and conducting statistical tests using MATLAB, EEGLAB, Chronux toolboxes, and R. The results support the hypotheses, revealing higher accuracy at a slower presentation rate, faster reaction times for less complex targets, and the involvement of alpha and beta waves in attention and cognitive processing. This research sheds light on how short-term memory and cognitive control affect visual processing and could have practical implications in fields like education.

Keywords: RSVP, attention, visual processing, attentional blink, EEG

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Authors: Mitchell J. Baum, Badin Gibbes, Greg Collecutt

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This study details a three-dimensional field-scale numerical investigation conducted for the Gold Coast Desalination Plant (GCDP) offshore multiport brine diffuser. Quantitative assessment of diffuser performance with regard to trajectory, dilution and mapping of seafloor concentration distributions was conducted for 100% plant operation. The quasi-steady Computational Fluid Dynamics (CFD) simulations were performed using the Reynolds averaged Navier-Stokes equations with a k-ω shear stress transport turbulence closure scheme. The study compliments a field investigation, which measured brine plume characteristics under similar conditions. CFD models used an iterative mesh in a domain with dimensions 400 m long, 200 m wide and an average depth of 24.2 m. Acoustic Doppler current profiler measurements conducted in the companion field study exhibited considerable variability over the water column. The effect of this vertical variability on simulated discharge outcomes was examined. Seafloor slope was also accommodated into the model. Ambient currents varied predominantly in the longshore direction – perpendicular to the diffuser structure. Under these conditions, the alternating port orientation of the GCDP diffuser resulted in simultaneous subjection to co-propagating and counter-propagating ambient regimes. Results from quiescent ambient simulations suggest broad agreement with empirical scaling arguments traditionally employed in design and regulatory assessments. Simulated dynamic ambient regimes showed the influence of ambient crossflow upon jet trajectory, dilution and seafloor concentration is significant. The effect of ambient flow structure and the subsequent influence on jet dynamics is discussed, along with the implications for using these different simulation approaches to inform regulatory decisions.

Keywords: computational fluid dynamics, desalination, field-scale simulation, multiport brine diffuser, negatively buoyant jet

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Authors: Saeed Khandan Siar, Stefan Tenbohlen, Christian Breuer, Raphael Lebreton

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The goal of this article is to investigate the detailed temperature distribution and the fluid flow of an oil cooled winding of a power transformer by means of computational fluid dynamics (CFD). The experimental setup consists of three passes of a zig-zag cooled disc type winding, in which losses are modeled by heating cartridges in each winding segment. A precise temperature sensor measures the temperature of each turn. The laboratory setup allows the exact control of the boundary conditions, e.g. the oil flow rate and the inlet temperature. Furthermore, a simulation model is solved using the open source computational fluid dynamics solver OpenFOAM and validated with the experimental results. The model utilizes the laminar and turbulent flow for the different mass flow rate of the oil. The good agreement of the simulation results with experimental measurements validates the model.

Keywords: CFD, conjugated heat transfer, power transformers, temperature distribution

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Authors: Yong Eun Yoon, Eric N. Johnson, Liling Ren

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Multirotor is one of the most popular types of small unmanned aircraft systems and has already been used in many areas including transport, military, surveillance, and leisure. Together with its popularity, the needs for proper flight control is growing because in most applications it is required to conduct its missions autonomously, which is in many aspects based on autonomous flight control. There have been many studies about the flight control for multirotor, but there is still room for enhancements in terms of performance and efficiency. This paper presents an autonomous flight control method for multirotor based on alternative input output linearization coupled with nested saturations. With alternative choice of the output of the multirotor flight control system, we can reduce computational cost regarding Lie algebra, and the linearized system can be stabilized with the introduction of nested saturations with real poles of our own design. Stabilization of internal dynamics is also based on the nested saturations and accompanies the determination of part of desired states. In particular, outer control loops involving state variables which originally are not included in the output of the flight control system is naturally rendered through this internal dynamics stabilization. We can also observe that desired tilting angles are determined by error dynamics from outer loops. Simulation results show that in any tracking situations multirotor stabilizes itself with small time constants, preceded by tuning process for control parameters with relatively low degree of complexity. Future study includes control of piecewise linear behavior of multirotor with actuator saturations, and the optimal determination of desired states while tracking multiple waypoints.

Keywords: automatic flight control, input output linearization, multirotor, nested saturations

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Authors: Outokesh Fatemeh, Jourabchi Keivan, Talebi Maryam, Nikbakht Fatemeh

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Mayamei is a small town in Iran that is located between Shahrud and Sabzevar cities, on the Silk Road. It enjoys a history of approximately 1000 years. An alley entitled ‘Aghayan’ exists in this town that comprises residential buildings of a famous family. Bathhouse, mosque, telegraph center, cistern are all related to this alley. This architectural complex belongs to Sadat Mousavi, who is one of the Mayamei's major grandees and religious household. The alley after construction has been inherited from generation to generation within the family masters. The purpose of this study, which was conducted on Aghayan alley and its associated complex, was to elucidate Iranian vernacular domestic architecture of Qajar era in small towns and villages. We searched for large, medium, and small architectural patterns in the contemplated complex, and tried to elaborate their evolution from past to the present. The other objective of this project was finding a correlation between changes in the lifestyle of the alley’s inhabitants with the form of the building's architecture. Our investigation methods included: literature review especially in regard to historical travelogues, peer site visiting, mapping, interviewing of the elderly people of the Mousavi family (the owners), and examining the available documents especially the 4 meters’ scroll-type testament of 150 years ago. For the analysis of the aforementioned data, an effort was made to discover (1) the patterns of placing of different buildings in respect of the others, (2) finding the relation between function of the buildings with their relative location in the complex, as was considered in the original design, and (3) possible changes of functions of the buildings during the time. In such an investigation, special attention was paid to the chronological changes of lifestyles of the residents. In addition, we tried to take all different activities of the residents into account including their daily life activities, religious ceremonies, etc. By combining such methods, we were able to obtain a picture of the buildings in their original (construction) state, along with a knowledge of the temporal evolution of the architecture. An interesting finding is that the Aghayan complex seems to be a big structure of the horizontal type apartments, which are placed next to each other. The houses made in this way are connected to the adjacent neighbors both by the bifacial rooms and from the roofs.

Keywords: Iran, Qajar period, vernacular domestic architecture, life style, residential complex

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Authors: Bilge Ozel

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Cities are high-complex living organisms and are subjects to continuous transformations produced by the stress that derives from changing conditions. Today the metropolises are seen like “development engines” of the countries and accordingly they become the centre of better living conditions that encourages demographic growth which constitutes the main reason of the changes. Indeed, the potential for economic advancement of the cities directly represents the economic status of their countries. The term of “resilience”, which sees the changes as natural processes and represents the flexibility and adaptability of the systems in the face of changing conditions, becomes a key concept for the development of urban transformation policies. The term of “resilience” derives from the Latin word ‘resilire’, which means ‘bounce’, ‘jump back’, refers to the ability of a system to withstand shocks and still maintain the basic characteristics. A resilient system does not only survive the potential risks and threats but also takes advantage of the positive outcomes of the perturbations and ensures adaptation to the new external conditions. When this understanding is taken into the urban context - or rather “urban resilience” - it delineates the capacity of cities to anticipate upcoming shocks and changes without undergoing major alterations in its functional, physical, socio-economic systems. Undoubtedly, the issue of coordinating the urban systems in a “resilient” form is a multidisciplinary and complex process as the cities are multi-layered and dynamic structures. The concept of “urban transformation” is first launched in Europe just after World War II. It has been applied through different methods such as renovation, revitalization, improvement and gentrification. These methods have been in continuous advancement by acquiring new meanings and trends over years. With the effects of neoliberal policies in the 1980s, the concept of urban transformation has been associated with economic objectives. Subsequently this understanding has been improved over time and had new orientations such as providing more social justice and environmental sustainability. The aim of this research is to identify the most applied urban transformation methods in Turkey and its main reasons of being selected. Moreover, investigating the lacking and limiting points of the urban transformation policies in the context of “urban resilience” in a comparative way with European interventions. The emblematic examples, which symbolize the breaking points of the recent evolution of urban transformation concepts in Europe and Turkey, are chosen and reviewed in a critical way.

Keywords: resilience, urban dynamics, urban resilience, urban transformation

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Authors: K. Żak, S. Przetocka, R. Kitel, K. Guzik, B. Musielak, S. Malicki, G. Dubin, T. A. Holak

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Studies on tumor genesis revealed a number of factors that may potentially serve as molecular targets for immunotherapies. One of such promising targets are PD1 and PDL1 proteins. PD1 (Programmed cell death protein 1) is expressed by activated T cells and plays a critical role in modulation of the host's immune response. One of the PD1 ligands -PDL1- is expressed by macrophages, monocytes and cancer cells which exploit it to avoid immune attack. The notion of the mechanisms used by cancer cells to block the immune system response was utilized in the development of therapies blocking PD1-PDL1 interaction. Up to date, human PD1-PDL1 complex has not been crystallized and structure of the mouse-human complex does not provide a complete view of the molecular basis of PD1-PDL1 interactions. The purpose of this study is to obtain crystal structure of the human PD1-PDL1 complex which shall allow rational design of small molecule inhibitors of the interaction. In addition, the study presents results of binding small-molecules to PD1 and fragment docking towards PD1 protein which will facilitate the design and development of small–molecule inhibitors of PD1-PDL1 interaction.

Keywords: PD1, PDL1, cancer, small molecule, drug discovery

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Authors: Michael Anton Kraus, Miriam Schuster, Geralt Siebert, Jens Schneider

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Polymers increasingly gained interest in construction materials over the last years in civil engineering applications. As polymeric materials typically show time- and temperature dependent material behavior, which is accounted for in the context of the theory of linear viscoelasticity. Within the context of this paper, the authors show, that some polymeric interlayers for laminated glass can not be considered as thermorheologically simple as they do not follow a simple TTSP, thus a methodology of identifying the thermorheologically complex constitutive bahavioir is needed. ‘Dynamical-Mechanical-Thermal-Analysis’ (DMTA) in tensile and shear mode as well as ‘Differential Scanning Caliometry’ (DSC) tests are carried out on the interlayer material ‘Ethylene-vinyl acetate’ (EVA). A navoel Bayesian framework for the Master Curving Process as well as the detection and parameter identification of the TTSPs along with their associated Prony-series is derived and applied to the EVA material data. To our best knowledge, this is the first time, an uncertainty quantification of the Prony-series in a Bayesian context is shown. Within this paper, we could successfully apply the derived Bayesian methodology to the EVA material data to gather meaningful Master Curves and TTSPs. Uncertainties occurring in this process can be well quantified. We found, that EVA needs two TTSPs with two associated Generalized Maxwell Models. As the methodology is kept general, the derived framework could be also applied to other thermorheologically complex polymers for parameter identification purposes.

Keywords: bayesian parameter identification, generalized Maxwell model, linear viscoelasticity, thermorheological complex

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Authors: Yakin Hajlaoui, Richard Labib, Jean-François Plante, Michel Gamache

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This study introduces the Multi-Layer Inverse Distance Weighting Model (ML-IDW), inspired by the mathematical formulation of both multi-layer neural networks (ML-NNs) and Inverse Distance Weighting model (IDW). ML-IDW leverages ML-NNs' processing capabilities, characterized by compositions of learnable non-linear functions applied to input features, and incorporates IDW's ability to learn anisotropic spatial dependencies, presenting a promising solution for nonlinear spatial interpolation and learning from complex spatial data. it employ gradient descent and backpropagation to train ML-IDW, comparing its performance against conventional spatial interpolation models such as Kriging and standard IDW on regression and classification tasks using simulated spatial datasets of varying complexity. the results highlight the efficacy of ML-IDW, particularly in handling complex spatial datasets, exhibiting lower mean square error in regression and higher F1 score in classification.

Keywords: deep learning, multi-layer neural networks, gradient descent, spatial interpolation, inverse distance weighting

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Authors: Etsuo Morishita

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In this paper, we show shallow water in a tin box as an analogous simulation tool for high-speed aerodynamics education and research. It is customary that we use a water tank to create shallow water flow. While a flow in a water tank is not necessarily uniform and is sometimes wavy, we can visualize a clear supercritical flow even when we move a body manually in stationary water in a simple shallow tin box. We can visualize a blunt shock wave around a moving circular cylinder together with a shock pattern around a diamond airfoil. Another interesting analogous experiment is a hydrodynamic shock tube with water and tea. We observe the contact surface clearly due to color difference of the two liquids those are invisible in the real gas dynamics experiment. We first revisit the similarities between high-speed aerodynamics and shallow water hydraulics. Several educational and research experiments are then introduced for engineering students. Shallow water experiments in a tin box simulate properly the high-speed flows.

Keywords: aerodynamics compressible flow, gas dynamics, hydraulics, shock wave

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Authors: Vasileios Floros

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This article delves into the intricate interplay between leadership styles and teacher satisfaction within the Greek educational framework, underscoring the pivotal role of school leadership in shaping educational success and fostering a conducive school culture. Through a comprehensive analysis, the study explores various leadership theories, the psychological contract between teachers and leaders, and the impact of leadership on teacher job satisfaction and group dynamics within educational institutions. It highlights how leadership efficacy can significantly influence the organizational climate, teacher motivation, and, ultimately, educational outcomes. The findings suggest that effective leadership, characterized by a deep understanding of teacher psychology, thoughtful engagement with the school culture, and strategic application of leadership styles, can lead to heightened teacher satisfaction and enhanced educational performance. This research offers valuable insights for educational policymakers, school leaders, and the broader academic community interested in optimizing leadership practices to foster an enriching educational environment in Greece.

Keywords: educational leadership, teacher satisfaction, school culture, leadership styles, Greek education

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Authors: Anne Nicole Fuentes

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A 29 year old Gravida 1 Para 0 who presented at the hospital with a 5-week history of amenorrhea, abdominal pain and vaginal bleeding. Transvaginal ultrasound revealed 3 pathologic findings : Tuboovarian complex on the right adnexa, a complex mass indicative of an unruptured ectopic pregnancy and right ovarian new growth probably endometrioma. Pelvic laparotomy was done and histopathologic finding revealed tubal pregnancy, right and mature cystic teratoma of the right ovary. This case report demonstrates the importance of considering the coexistence of different gynecologic pathologies in the same patient and clinical importance of an accurate diagnostic evaluation.

Keywords: mature cystic teratoma, ectopic pregnancy, Tuboovarian abscess, bHCG

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Authors: Charles-Olivier Amédée-Manesme, Benoit Faye, Eric Le Fur

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In this paper, the heterogeneity of the Bordeaux Legends 50 wine market price segment is addressed. For this purpose, quantile regression is applied – with market segmentation based on wine bottle price quantile – and the hedonic price of wine attributes is computed for various price segments of the market. The approach is applied to a major privately held data set which consists of approximately 30,000 transactions over the 2003–2014 period. The findings suggest that the relative hedonic prices of several wine attributes differ significantly among deciles. In particular, the elasticity coefficient of the expert ratings shows strong variation among prices. If - as suggested in the literature - expert ratings have a positive influence on wine price on average, they have a clearly decreasing impact over the quantiles. Finally, the lower the wine price, the higher the potential for price appreciation over time. Other variables such as chateaux or vintage are also shown to vary across the distribution of wine prices. While enhancing our understanding of the complex market dynamics that underlie Bordeaux wines’ price, this research provides empirical evidence that the QR approach adequately captures heterogeneity among wine price ranges, which simultaneously applies to wine stock, vintage and auctions’ house.

Keywords: hedonics, market segmentation, quantile regression, heterogeneity, wine economics

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Authors: Areej Al-Hamad, Yasin Yasin, Kateryna Metersky

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This mixed-method systematic review and meta-analysis provide an encompassing understanding of the barriers, facilitators, and predictors of refugee women's employment and economic inclusion. The study sheds light on the complex interplay of sociocultural, personal, political, and environmental factors influencing these outcomes, underlining the urgent need for a multifaceted, tailored approach to devising strategies, policies, and interventions aimed at boosting refugee women's economic empowerment. Our findings suggest that sociocultural factors, including gender norms, societal attitudes, language proficiency, and social networks, profoundly shape refugee women's access to and participation in the labor market. Personal factors such as age, educational attainment, health status, skills, and previous work experience also play significant roles. Political factors like immigration policies, regulations, and rights to work, alongside environmental factors like labor market conditions, availability of employment opportunities, and access to resources and support services, further contribute to the complex dynamics influencing refugee women's economic inclusion. The significant variability observed in the impacts of these factors across different contexts underscores the necessity of adopting population and region-specific strategies. A one-size-fits-all approach may prove to be ineffective due to the diversity and unique circumstances of refugee women across different geographical, cultural, and political contexts. The study's findings have profound implications for policy-making, practice, education, and research. The insights garnered a call for coordinated efforts across these domains to bolster refugee women's economic participation. In policy-making, the findings necessitate a reassessment of current immigration and labor market policies to ensure they adequately support refugee women's employment and economic integration. In practice, they highlight the need for comprehensive, tailored employment services and interventions that address the specific barriers and leverage the facilitators identified. In education, they underline the importance of language and skills training programs that cater to the unique needs and circumstances of refugee women. Lastly, in research, they emphasize the need for ongoing investigations into the multifaceted factors influencing refugee women's employment experiences, allowing for continuous refinement of our understanding and interventions. Through this comprehensive exploration, the study contributes to ongoing efforts aimed at creating more inclusive, equitable societies. By continually refining our understanding of the complex factors influencing refugee women's employment experiences, we can pave the way toward enhanced economic empowerment for this vulnerable population.

Keywords: refugee women, employment barriers, systematic review, employment facilitators

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Authors: Felix Platzer, Eric Fimbinger

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In Discrete Element Method (DEM) simulations, the breakage behavior of particles can be simulated based on different principles. In the case of large, complex-shaped particles that show various breakage patterns depending on the scenario leading to the failure and often only break locally instead of fracturing completely, some of these principles do not lead to realistic results. The reason for this is that in said cases, the methods in question, such as the Particle Replacement Method (PRM) or Voronoi Fracture, replace the initial particle (that is intended to break) into several sub-particles when certain breakage criteria are reached, such as exceeding the fracture energy. That is why those methods are commonly used for the simulation of materials that fracture completely instead of breaking locally. That being the case, when simulating local failure, it is advisable to pre-build the initial particle from sub-particles that are bonded together. The dimensions of these sub-particles consequently define the minimum size of the fracture results. This structure of bonded sub-particles enables the initial particle to break at the location of the highest local loads – due to the failure of the bonds in those areas – with several sub-particle clusters being the result of the fracture, which can again also break locally. In this project, different methods for the generation and calibration of complex-shaped particle conglomerates using bonded particle modeling (BPM) to enable the ability to depict more realistic fracture behavior were evaluated based on the example of filter cake. The method that proved suitable for this purpose and which furthermore allows efficient and realistic simulation of breakage behavior of complex-shaped particles applicable to industrial-sized simulations is presented in this paper.

Keywords: bonded particle model, DEM, filter cake, particle breakage

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Authors: Alexander Blokhin, Ekaterina Kruglova, Boris Semisalov

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Mathematical model based on the mesoscopic theory of polymer dynamics is developed for numerical simulation of the flows of polymeric liquid between two coaxial cylinders. This model is a system of nonlinear partial differential equations written in the cylindrical coordinate system and coupled with the heat conduction equation including a specific dissipation term. The stationary flows similar to classical Poiseuille ones are considered, and the resolving equations for the velocity of flow and for the temperature are obtained. For solving them, a fast pseudospectral method is designed based on Chebyshev approximations, that enables one to simulate the flows through the channels with extremely small relative values of the radius of inner cylinder. The numerical analysis of the dependance of flow on this radius and on the values of dissipation constant is done.

Keywords: dynamics of polymeric liquid, heat dissipation, singularly perturbed problem, pseudospectral method, Chebyshev polynomials, stabilization technique

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Authors: Pascal Alberti, Mustapha Mouloua

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In today’s global market economy, various companies are often confronted with the dynamic and complex nature of current competitive markets. The dynamics of these markets are becoming more and more fluid, often requiring companies to provide competitive, definite advantages, and technological responses within increasingly shorte time frames. To meet these demands, companies must rely on the cognitive abilities of actors of creativity to provide tangible answers to the current contextual problems. Thus, it is important to provide a variety of instruments and design tools to support this particular stage of innovation, and to meet their demand expectations. For a number of years now, we have been extensively conducting experiments on the use of mind maps in the context of innovative projects with collaborative research teams from various nationalities. Our research findings reported a significant difference between a “Word” Mind Map and “Photographic” Mind Map, a correlation between the different uses of iconic tools and certain types of innovation, and a relationship between the different cognitive logics. In this paper, we will present our new results related to the effect of symmetrical presentation of a Photographic Mind Map" on the production of design solutions. Finally, we will conclude by highlighting the importance of our experimental method, and discussing both the theoretical and practical implications of our research.

Keywords: creativity, innovation, management, mind mapping, design product

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Authors: Weikang Gong, Chunhua Li

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Dynamics plays an essential role in function exertion of proteins. Elastic network model (ENM), a harmonic potential-based and cost-effective computational method, is a valuable and efficient tool for characterizing the intrinsic dynamical properties encoded in biomacromolecule structures and has been widely used to detect the large-amplitude collective motions of proteins. Gaussian network model (GNM) and anisotropic network model (ANM) are the two often-used ENM models. In recent years, many ENM variants have been proposed. Here, we propose a small but effective modification (denoted as modified mENM) to the multiscale ENM (mENM) where fitting weights of Kirchhoff/Hessian matrixes with the least square method (LSM) is modified since it neglects the details of pairwise interactions. Then we perform its comparisons with the original mENM, traditional ENM, and parameter-free ENM (pfENM) on reproducing dynamical properties for the six representative proteins whose molecular dynamics (MD) trajectories are available in http://mmb.pcb.ub.es/MoDEL/. In the results, for B-factor prediction, mENM achieves the best performance among the four ENM models. Additionally, it is noted that with the weights of the multiscale Kirchhoff/Hessian matrixes modified, interestingly, the modified mGNM/mANM still has a much better performance than the corresponding traditional ENM and pfENM models. As to dynamical cross-correlation map (DCCM) calculation, taking the data obtained from MD trajectories as the standard, mENM performs the worst while the results produced by the modified mENM and pfENM models are close to those from MD trajectories with the latter a little better than the former. Generally, ANMs perform better than the corresponding GNMs except for the mENM. Thus, pfANM and the modified mANM, especially the former, have an excellent performance in dynamical cross-correlation calculation. Compared with GNMs (except for mGNM), the corresponding ANMs can capture quite a number of positive correlations for the residue pairs nearly largest distances apart, which is maybe due to the anisotropy consideration in ANMs. Furtherly, encouragingly the modified mANM displays the best performance in capturing the functional motional modes, followed by pfANM and traditional ANM models, while mANM fails in all the cases. This suggests that the consideration of long-range interactions is critical for ANM models to produce protein functional motions. Based on the analyses, the modified mENM is a promising method in capturing multiple dynamical characteristics encoded in protein structures. This work is helpful for strengthening the understanding of the elastic network model and provides a valuable guide for researchers to utilize the model to explore protein dynamics.

Keywords: elastic network model, ENM, multiscale ENM, molecular dynamics, parameter-free ENM, protein structure

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Authors: Ric Joseph R. Murillo, Edna N. Gueco, Dennis I. Merino

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Let F be C or R, where C and R are the set of complex numbers and real numbers, respectively, and n be a natural number. An n-by-n matrix A over the field F is called an α-involutory matrix or an α-involution if there exists an α in the field such that the square of the matrix is equal to αI, where I is the n-by-n identity matrix. If α is a complex number or a nonnegative real number, then an n-by-n matrix A over the field F can be written as a sum of n-by-n α-involutory matrices over the field F if and only if the trace of that matrix is an integral multiple of the square root of α. Meanwhile, if α is a negative real number, then a 2n-by-2n matrix A over R can be written as a sum of 2n-by-2n α-involutory matrices over R if and only the trace of the matrix is zero. Some other properties of α-involutory matrices are also determined

Keywords: α-involutory Matrices, sum of α-involutory Matrices, Trace, Matrix Theory

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Authors: Said Belaaouad

Abstract:

This study aimed to explore the quantitative structure-activity relationship (QSAR) of 1,2,4-Triazine-3(2H)-one derivative as a potential anticancer agent against breast cancer. The electronic descriptors were obtained using the Density Functional Theory (DFT) method, and a multiple linear regression techniques was employed to construct the QSAR model. The model exhibited favorable statistical parameters, including R2=0.849, R2adj=0.656, MSE=0.056, R2test=0.710, and Q2cv=0.542, indicating its reliability. Among the descriptors analyzed, absolute electronegativity (χ), total energy (TE), number of hydrogen bond donors (NHD), water solubility (LogS), and shape coefficient (I) were identified as influential factors. Furthermore, leveraging the validated QSAR model, new derivatives of 1,2,4-Triazine-3(2H)-one were designed, and their activity and pharmacokinetic properties were estimated. Subsequently, molecular docking (MD) and molecular dynamics (MD) simulations were employed to assess the binding affinity of the designed molecules. The Tubulin colchicine binding site, which plays a crucial role in cancer treatment, was chosen as the target protein. Through the simulation trajectory spanning 100 ns, the binding affinity was calculated using the MMPBSA script. As a result, fourteen novel Tubulin-colchicine inhibitors with promising pharmacokinetic characteristics were identified. Overall, this study provides valuable insights into the QSAR of 1,2,4-Triazine-3(2H)-one derivative as potential anticancer agent, along with the design of new compounds and their assessment through molecular docking and dynamics simulations targeting the Tubulin-colchicine binding site.

Keywords: QSAR, molecular docking, ADMET, 1, 2, 4-triazin-3(2H)-ones, breast cancer, anticancer, molecular dynamic simulations, MMPBSA calculation

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Authors: Phanindra Prasad Thummala, Umran Tezcan Un

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In this study, hydrodynamics analysis of two batch type electrocoagulation stirred tank reactors, used for the electrocoagulation treatment of Cr(VI) wastewater, was carried using computational fluid dynamics (CFD). The aim of the study was to evaluate the impact of mixing characteristics on overall performance of electrocoagulation reactor. The CFD simulations were performed using ANSYS FLUENT 14.4 software. The mixing performance of each reactor was evaluated by numerically modelling tracer dispersion in each reactor configuration. The uniformity in tracer dispersion was assumed when 90% of the ratio of the maximum to minimum concentration of the tracer was realized. In parallel, experimental evaluation of both the electrocoagulation reactors for removal of Cr(VI) from wastewater was also carried out. The results of CFD and experimental analysis clearly show that the reactor which can give higher uniformity in lesser time, will perform better as an electrocoagulation reactor for removal of Cr(VI) from wastewater.

Keywords: CFD, stirred tank reactors, electrocoagulation, Cr(VI) wastewater

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Authors: Sohail Ahmed, Ke Xing

Abstract:

This research theoretically explored the evolution mechanism of enterprise technological innovation capability system (ETICS) from the perspective of complex adaptive systems (CAS). This research proposed an analytical framework for ETICS, its concepts, and theory by integrating CAS methodology into the management of the technological innovation capability of enterprises and discusses how to use the principles of complexity to analyze the composition, evolution, and realization of the technological innovation capabilities in complex dynamic environments. This paper introduces the concept and interaction of multi-agent, the theoretical background of CAS, and summarizes the sources of technological innovation, the elements of each subject, and the main clusters of adaptive interactions and innovation activities. The concept of multi-agents is applied through the linkages of enterprises, research institutions, and government agencies with the leading enterprises in industrial settings. The study was exploratory and based on CAS theory. Theoretical model is built by considering technological and innovation literature from foundational to state of the art projects of technological enterprises. On this basis, the theoretical model is developed to measure the evolution mechanism of the enterprise's technological innovation capability system. This paper concludes that the main characteristics for evolution in technological systems are based on the enterprise’s research and development personnel, investments in technological processes, and innovation resources are responsible for the evolution of enterprise technological innovation performance. The research specifically enriched the application process of technological innovation in institutional networks related to enterprises.

Keywords: complex adaptive system, echo model, enterprise technological innovation capability system, research institutions, multi-agents

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Authors: Lishuang Ma

Abstract:

Charge transfer (CT) complex, also known as Electron donor-acceptor (EDA) complex, has received attentions increasingly in the field of synthetic chemistry community, due to the CT complex can absorb the visible light through the intermolecular charge transfer excited states, various of catalyst-free photochemical transformations under mild visible-light conditions. However, a number of fundamental questions are still ambiguous, such as the origin of visible light absorption, the photochemical and photophysical properties of the CT complex, as well as the detailed mechanism of the radical coupling pathways mediated by CT complex. Since these are critical factors for target-specific design and synthesis of more new-type CT complexes. To this end, theoretical investigations were performed in our group to answer these questions based on multiconfigurational perturbation theory. The photo-induced fluoroalkylation reactions are mediated by CT complexes, which are formed by the association of an acceptor of perfluoroalkyl halides RF−X (X = Br, I) and a suitable donor molecule such as β-naphtholate anion, were chosen as a paradigm example in this work. First, spectrum simulations were carried out by both CASPT2//CASSCF/PCM and TD-DFT/PCM methods. The computational results showed that the broadening spectra in visible light range (360-550nm) of the CT complexes originate from the 1(σπ*) excitation, accompanied by an intermolecular electron transfer, which was also found closely related to the aggregate states of the donor and acceptor. Moreover, from charge translocation analysis, the CT complex that showed larger charge transfer in the round state would exhibit smaller charge transfer in excited stated of 1(σπ*), causing blue shift relatively. Then, the excited-state potential energy surface (PES) was calculated at CASPT2//CASSCF(12,10)/ PCM level of theory to explore the photophysical properties of the CT complexes. The photo-induced C-X (X=I, Br) bond cleavage was found to occur in the triplet state, which is accessible through a fast intersystem crossing (ISC) process that is controlled by the strong spin-orbit coupling resulting from the heavy iodine and bromine atoms. Importantly, this rapid fragmentation process can compete and suppress the backward electron transfer (BET) event, facilitating the subsequent effective photochemical transformations. Finally, the reaction pathways of the radical coupling were also inspected, which showed that the radical chain propagation pathway could easy to accomplish with a small energy barrier no more than 3.0 kcal/mol, which is the key factor that promote the efficiency of the photochemical reactions induced by CT complexes. In conclusion, theoretical investigations were performed to explore the photophysical and photochemical properties of the CT complexes, as well as the mechanism of radical coupling reactions mediated by CT complex. The computational results and findings in this work can provide some critical insights into mechanism-based design for more new-type EDA complexes

Keywords: charge transfer complex, electron transfer, multiconfigurational perturbation theory, radical coupling

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Authors: Shaoxi Wang, Pouya Rezai

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High aspect ratio is the necessary parts of complex microstructures. Some methods available to achieve high aspect ratio requires expensive materials or complex process; others is difficult to research simple high aspect ratio structures. The paper presents a simple and cheap two-step Polydimethylsioxane (PDMS) transferring process to get high aspect ratio single pillars, which only requires covering the PDMS mold with Brij@52 surface solution. The experimental results demonstrate the method efficiency and effective.

Keywords: high aspect ratio, microstructure, PDMS, Brij

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Authors: Tang Wei, Yang Xiaofeng, Gui Yewei, Du Yanxia

Abstract:

Complex lifting entry was selected for precise landing performance during the Mars Science Laboratory entry. This study aims to develop the three-dimensional numerical method for precise computation and the surface panel method for rapid engineering prediction. Detailed flow field analysis for Mars exploration mission was performed by carrying on a series of fully three-dimensional Navier-Stokes computations. The static aerodynamic performance was then discussed, including the surface pressure, lift and drag coefficient, lift-to-drag ratio with the numerical and engineering method. Computation results shown that the shock layer is thin because of lower effective specific heat ratio, and that calculated results from both methods agree well with each other, and is consistent with the reference data. Aerodynamic performance analysis shows that CG location determines trim characteristics and pitch stability, and certain radially and axially shift of the CG location can alter the capsule lifting entry performance, which is of vital significance for the aerodynamic configuration des0ign and inner instrument layout of the Mars entry capsule.

Keywords: Mars entry capsule, static aerodynamics, computational fluid dynamics, hypersonic

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