Search results for: inverse dynamics

Authors: Jinchen Cao, Tiantian Du

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As waxy crude oil is easy to crystallization and deposition in the pipeline wall, it causes pipeline clogging and leads to the reduction of oil and gas gathering and transmission efficiency. In this paper, a mesoscopic scale dissipative particle dynamics method is employed, and constructed four pipe wall models, including smooth wall (SW), hydroxylated wall (HW), rough wall (RW), and single-layer graphene wall (GW). Snapshots of the simulation output trajectories show that paraffin molecules interact with each other to form a network structure that constrains water molecules as their nucleation sites. Meanwhile, it is observed that the paraffin molecules on the near-wall side are adsorbed horizontally between inter-lattice gaps of the solid wall. In the pressure range of 0 - 50 MPa, the pressure change has less effect on the affinity properties of SS, HS, and GS walls, but for RS walls, the contact angle between paraffin wax and water molecules was found to decrease with the increase in pressure, while the water molecules showed the opposite trend, the phenomenon is due to the change in pressure, leading to the transition of paraffin wax molecules from amorphous to crystalline state. Meanwhile, the minimum crystalline phase pressure (MCPP) was proposed to describe the lowest pressure at which crystallization of paraffin molecules occurs. The maximum number of crystalline clusters formed by paraffin molecules at MCPP in the system showed NSS (0.52 MPa) > NHS (0.55 MPa) > NRS (0.62 MPa) > NGS (0.75 MPa). The MCPP on the graphene surface, with the least number of clusters formed, indicates that the addition of graphene inhibited the crystallization process of paraffin deposition on the wall surface. Finally, the thermal conductivity was calculated, and the results show that on the near-wall side, the thermal conductivity changes drastically due to the occurrence of adsorption crystallization of paraffin waxes; on the fluid side the thermal conductivity gradually tends to stabilize, and the average thermal conductivity shows: ĸRS(0.254W/(m·K)) > ĸRS(0.249W/(m·K)) > ĸRS(0.218W/(m·K)) > ĸRS(0.188W/(m·K)).This study provides a theoretical basis for improving the transport efficiency and heat transfer characteristics of waxy crude oil in terms of wall type, wall roughness, and MCPP.

Keywords: waxy crude oil, thermal conductivity, crystallization, dissipative particle dynamics, MCPP

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Authors: Shankaran Sitarama

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New Product Development involves team members coming together and working in teams to come up with innovative solutions to problems, resulting in new products. Thus, a core attribute of a successful NPD team is their creativity and innovation. They need to be creative as a group, generating a breadth of ideas and innovative solutions that solve or address the problem they are targeting and meet the user’s needs. They also need to be very efficient in their teamwork as they work through the various stages of the development of these ideas, resulting in a POC (proof-of-concept) implementation or a prototype of the product. There are two distinctive traits that the teams need to have, one is ideational creativity, and the other is effective and efficient teamworking. There are multiple types of tensions that each of these traits cause in the teams, and these tensions reflect in the team dynamics. Ideational conflicts arising out of debates and deliberations increase the collective knowledge and affect the team creativity positively. However, the same trait of challenging each other’s viewpoints might lead the team members to be disruptive, resulting in interpersonal tensions, which in turn lead to less than efficient teamwork. Teams that foster and effectively manage these creative tensions are successful, and teams that are not able to manage these tensions show poor team performance. In this paper, it explore these tensions as they result in the team communication social network and propose a Creative Tension Balance index along the lines of Degree of Balance in social networks that has the potential to highlight the successful (and unsuccessful) NPD teams. Team communication reflects the team dynamics among team members and is the data set for analysis. The emails between the members of the NPD teams are processed through a semantic analysis algorithm (LSA) to analyze the content of communication and a semantic similarity analysis to arrive at a social network graph that depicts the communication amongst team members based on the content of communication. This social network is subjected to traditional social network analysis methods to arrive at some established metrics and structural balance analysis metrics. Traditional structural balance is extended to include team interaction pattern metrics to arrive at a creative tension balance metric that effectively captures the creative tensions and tension balance in teams. This CTB (Creative Tension Balance) metric truly captures the signatures of successful and unsuccessful (dissonant) NPD teams. The dataset for this research study includes 23 NPD teams spread out over multiple semesters and computes this CTB metric and uses it to identify the most successful and unsuccessful teams by classifying these teams into low, high and medium performing teams. The results are correlated to the team reflections (for team dynamics and interaction patterns), the team self-evaluation feedback surveys (for teamwork metrics) and team performance through a comprehensive team grade (for high and low performing team signatures).

Keywords: team dynamics, social network analysis, new product development teamwork, structural balance, NPD teams

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Authors: Khizir Mohd Ismail, Yu Jun Lim, Tshun Howe Yong

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The study of flow behavior in an enclosed volume using Computational Fluid Dynamics (CFD) has been around for decades. However, due to the knowledge limitation of adaptive grid methods, the flow in an enclosed volume near the moving wall using CFD is less explored. A CFD simulation of flow in an enclosed volume near a moving wall was demonstrated and studied by introducing a moving mesh method and was modeled with Unsteady Reynolds-Averaged Navier-Stokes (URANS) approach. A static enclosed volume with controlled opening size in the bottom was positioned against a moving, translational wall with sliding mesh features. Controlled variables such as smoothed, crevices and corrugated wall characteristics, the distance between the enclosed volume to the wall and the moving wall speed against the enclosed chamber were varied to understand how the flow behaves and reacts in between these two geometries. These model simulations were validated against experimental results and provided result confidence when the simulation had shown good agreement with the experimental data. This study had provided better insight into the flow behaving in an enclosed volume when various wall types in motion were introduced within the various distance between each other and create a potential opportunity of application which involves adaptive grid methods in CFD.

Keywords: moving wall, adaptive grid methods, CFD, moving mesh method

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Authors: Michele Aleandri, Matteo Colangeli, Davide Gabrielli

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We study a generalization to a continuous setting of the classical Markov chain tree theorem. In particular, we consider an irreducible diffusion process on a metric graph. The unique invariant measure has an atomic component on the vertices and an absolutely continuous part on the edges. We show that the corresponding density at x can be represented by a normalized superposition of the weights associated to metric arborescences oriented toward the point x. A metric arborescence is a metric tree oriented towards its root. The weight of each oriented metric arborescence is obtained by the product of the exponential of integrals of the form ∫a/b², where b is the drift and σ² is the diffusion coefficient, along the oriented edges, for a weight for each node determined by the local orientation of the arborescence around the node and for the inverse of the diffusion coefficient at x. The metric arborescences are obtained by cutting the original metric graph along some edges.

Keywords: diffusion processes, metric graphs, invariant measure, reversibility

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Authors: Mohammad Moezzibadi, Isabelle Charpentier, Adrien Wanko, Robert Mosé

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The calibration of hydrodynamic parameters for subsurface constructed wetlands (CWs) is a sensitive process since highly non-linear equations are involved in unsaturated flow modeling. CW systems are engineered systems designed to favour natural treatment processes involving wetland vegetation, soil, and their microbial flora. Their significant efficiency at reducing the ecological impact of urban runoff has been recently proved in the field. Numerical flow modeling in a vertical variably saturated CW is here carried out by implementing the Richards model by means of a mixed hybrid finite element method (MHFEM), particularly well adapted to the simulation of heterogeneous media, and the van Genuchten-Mualem parametrization. For validation purposes, MHFEM results were compared to those of HYDRUS (a software based on a finite element discretization). As van Genuchten-Mualem soil hydrodynamic parameters depend on water content, their estimation is subject to considerable experimental and numerical studies. In particular, the sensitivity analysis performed with respect to the van Genuchten-Mualem parameters reveals a predominant influence of the shape parameters α, n and the saturated conductivity of the filter on the piezometric heads, during saturation and desaturation. Modeling issues arise when the soil reaches oven-dry conditions. A particular attention should also be brought to boundary condition modeling (surface ponding or evaporation) to be able to tackle different sequences of rainfall-runoff events. For proper parameter identification, large field datasets would be needed. As these are usually not available, notably due to the randomness of the storm events, we thus propose a simple, robust and low-cost numerical method for the inverse modeling of the soil hydrodynamic properties. Among the methods, the variational data assimilation technique introduced by Le Dimet and Talagrand is applied. To that end, a variational data assimilation technique is implemented by applying automatic differentiation (AD) to augment computer codes with derivative computations. Note that very little effort is needed to obtain the differentiated code using the on-line Tapenade AD engine. Field data are collected for a three-layered CW located in Strasbourg (Alsace, France) at the water edge of the urban water stream Ostwaldergraben, during several months. Identification experiments are conducted by comparing measured and computed piezometric head by means of the least square objective function. The temporal variability of hydrodynamic parameter is then assessed and analyzed.

Keywords: automatic differentiation, constructed wetland, inverse method, mixed hybrid FEM, sensitivity analysis

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Authors: Sarita Kumari, Ranjit Kumar Upadhyay

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This paper deals with plankton-fish dynamics where the fish population is growing logistically and nonlinearly harvested. The interaction between phytoplankton and zooplankton population is considered to be Crowley-Martin type functional response. It has been assumed that phytoplankton grows logistically and is affected by a space-dependent growth rate. Conditions for the existence of a positive equilibrium point and their stability analysis (both local and global) have been discussed for the non-spatial system. We have discussed maximum sustainable yields as well as optimal harvesting policy for maximizing the economic gain. The stability and existence of Hopf –bifurcation analysis have been discussed for the spatial system. Different conditions for turning pattern formation have been established through diffusion-driven instability analysis. Numerical simulations have been carried out for both non-spatial and spatial models. Phase plane analysis, the largest Lyapunov exponent, and bifurcation theory are used to numerically analyzed the non-spatial system. Our study shows that spatial heterogeneity, the mortality rate of phytoplankton, and constant harvesting of the fish population each play an important role in the dynamical behavior of the marine system.

Keywords: optimal harvesting, pattern formation, spatial heterogeneity, Crowley-Martin functional response

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Authors: Muhanad Al-Jubouri

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A local scour is the most important of the several scours impacting bridge performance and security. Even though scour is widespread in bridges, especially during flood seasons, the experimental tests could not be applied to many standard highway bridges. A computational fluid dynamics numerical model was used to solve the problem of calculating local scouring and deposition for non-cohesive silt and clear water conditions near single and double cylindrical piers with the effect of floating debris. When FLOW-3D software is employed with the Rang turbulence model, the Nilsson bed-load transfer equation and fine mesh size are considered. The numerical findings of single cylindrical piers correspond pretty well with the physical model's results. Furthermore, after parameter effectiveness investigates the range of outcomes based on predicted user inputs such as the bed-load equation, mesh cell size, and turbulence model, the final numerical predictions are compared to experimental data. When the findings are compared, the error rate for the deepest point of the scour is equivalent to 3.8% for the single pier example.

Keywords: local scouring, non-cohesive, clear water, computational fluid dynamics, turbulence model, bed-load equation, debris

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Authors: A. D. Usman, W. F. Wan Ahmad, H. H. Danjuma

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Exposure due to GSM frequencies is subject of daily debate. Though regulatory bodies provide guidelines for exposure, people still exercise fear on the possible health hazard that may result due to long term usage. In this study, exposure due to electromagnetic field emitted by GSM base stations in industrial areas was investigated. The aimed was to determine whether industrial area exposure is higher as compared to residential as well as compliance with ICNIRP guidelines. Influence of reflection and absorption with respect to inverse square law was also investigated. Measurements from GSM base stations were performed at various distances in far field region. The highest measured peak power densities as well as the calculated values at GSM 1.8 GHz were 6.05 and 90 mW/m2 respectively. This corresponds to 0.07 and 1% of ICNIRP guidelines. The highest peak power densities as well as the calculated values at GSM 0.9 GHz were 11.92 and 49.7 mW/m2 respectively. These values were 0.3 and 1.1% of ICNIRP guidelines.

Keywords: Global System for Mobile Communications (GSM), Electromagnetic Field (EMF), far field, power density, Radiofrequency (RF)

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Authors: Kajingulu Malandala, Ranganai Edmore

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The asymmetric Laplace distribution (ADL) is commonly used as the likelihood function of the Bayesian quantile regression, and it offers different families of likelihood method for quantile regression. Notwithstanding their popularity and practicality, ADL is not smooth and thus making it difficult to maximize its likelihood. Furthermore, Bayesian inference is time consuming and the selection of likelihood may mislead the inference, as the Bayes theorem does not automatically establish the posterior inference. Furthermore, ADL does not account for greater skewness and Kurtosis. This paper develops a new aspect of quantile regression approach for count data based on inverse of the cumulative density function of the Poisson, binomial and Delaporte distributions using the integrated nested Laplace Approximations. Our result validates the benefit of using the integrated nested Laplace Approximations and support the approach for count data.

Keywords: quantile regression, Delaporte distribution, count data, integrated nested Laplace approximation

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Authors: Ch. Surawut, D. Sukawat

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In order to utilize results from global climate models, dynamical and statistical downscaling techniques have been developed. For dynamical downscaling, usually a limited area numerical model is used, with associated high computational cost. This research proposes dynamic equation for specific space-time regional climate downscaling from the Educational Global Climate Model (EdGCM) for Southeast Asia. The equation is for surface air temperature. These equations provide downscaling values of surface air temperature at any specific location and time without running a regional climate model. In the proposed equations, surface air temperature is approximated from ground temperature, sensible heat flux and 2m wind speed. Results from the application of the equation show that the errors from the proposed equations are less than the errors for direct interpolation from EdGCM.

Keywords: dynamic equation, downscaling, inverse distance, weight interpolation

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Authors: Maritz Lourens Van Rensburg, Chantel Niebuhr

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Utilizing all available renewable energy sources is an ever-growing necessity, this includes a newfound interest into hydrokinetic energy systems, which open the door to installations where conventional hydropower shows no potential. Optimization and obtaining high efficiencies are key in these installations. In this study a vertical axis Darrieus hydrokinetic turbine is designed and constructed to address certain drawbacks experience by axial flow horizontal axis turbines in an irrigation channel. Many horizontal axis turbines have been well developed and optimized to have high efficiencies but depending on the conditions experienced in an open channel, the performance of these turbines may be adversely affected. The study analyses how the designed vertical axis turbine addresses the problems experienced by a horizontal axis turbine while still achieving a satisfactory efficiency. To be able to optimize the vertical axis turbine, a computational fluid dynamics model was validated to the experimental results obtained from the power generated from a test turbine installation operating at various rotational speeds. It was found that an accurate validated model can be obtained through validation of generated power output.

Keywords: hydrokinetic, Darrieus, computational fluid dynamics, vertical axis turbine

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Authors: Fouad Inel, Lakhdar Khochemane

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This article presents a comparative response specification performance between two controllers of three and four cable based robots for various applications. The main objective of this work is: the first is to use the direct and inverse geometric model to study and simulate the end effector position of the robot with three and four cables. A graphical user interface has been implemented in order to visualizing the position of the robot. Secondly, we present the determination of static and dynamic tensions and lengths of cables required to flow different trajectories. At the end, we study the response of our systems in closed loop with a Proportional-IntegratedDerivative (PID) and Proportional-Integrated (PD) controllers then this last are compared the results of the same examples using MATLAB/Simulink; we found that the PID method gives the better performance, such as rapidly speed response, settling time, compared to PD controller.

Keywords: dynamic modeling, geometric modeling, graphical user interface, open loop, parallel cable-based robots, PID/PD controllers

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Authors: Doki Naomi Onyeje, Doki Gowon Ama

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The past 4 years have been traumatic for Nigerians, having to deal with a number of complex economic issues with dire consequences for the economy. Households have had to respond variously to some of these problems in peculiar ways, depending, of course, on the nature and character of a particular shock. The type, magnitude, intensity and duration of a particular shock might be the determinant of different household responses. While households’ responses to the Global Financial Crisis and Covid 19 Pandemic have been documented by researchers, other economic shocks have continued to emerge in Nigeria. The dramatic turn of events since coming on board of the new government on May 29th 2023, has introduced a new economic twist that households will have to adjust to. This study, therefore, sets out to examine household responses by disaggregating them by their livelihood sources. A survey of 420 households across North Central Nigeria will be done to generate information on the respective responses. A Multinomial logit regression analysis will be employed to test the hypothesis that livelihood source(s) influences household responses to economic shocks. Consequently, responses from public and private households will be examined. The expected results should be that household responses might have some similarities, but it is expected that some peculiar responses across groups will emerge and these differences will guide for group-specific interventions. The Theatre for Development (TfD) approach will be used to disseminate and propagate results from this study to and among stakeholders for effective policy frameworks.

Keywords: drama, dynamics, economic shocks, household responses, Nigeria

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Authors: Sylvana A. Vega, Cesar E. Huilinir, Carlos J. Gonzalez

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Co-digestion in anaerobic biodigesters is a technology improving hydrolysis by increasing methane generation. In the present study, the dimensional computational fluid dynamics (CFD) is numerically analyzed using Ansys Fluent software for agitation in a full-scale Continuous Stirred Tank Reactor (CSTR) biodigester during the co-digestion process. For this, a rheological study of the substrate is carried out, establishing rotation speeds of the stirrers depending on the microbial activity and energy ranges. The substrate is organic waste from industrial sources of sanitary water, butcher, fishmonger, and dairy. Once the rheological behavior curves have been obtained, it is obtained that it is a non-Newtonian fluid of the pseudoplastic type, with a solids rate of 12%. In the simulation, the rheological results of the fluid are considered, and the full-scale CSTR biodigester is modeled. It was coupling the second-order continuity differential equations, the three-dimensional Navier Stokes, the power-law model for non-Newtonian fluids, and three turbulence models: k-ε RNG, k-ε Realizable, and RMS (Reynolds Stress Model), for a 45° tilt vane impeller. It is simulated for three minutes since it is desired to study an intermittent mixture with a saving benefit of energy consumed. The results show that the absolute errors of the power number associated with the k-ε RNG, k-ε Realizable, and RMS models were 7.62%, 1.85%, and 5.05%, respectively, the numbers of power obtained from the analytical-experimental equation of Nagata. The results of the generalized Reynolds number show that the fluid dynamics have a transition-turbulent flow regime. Concerning the Froude number, the result indicates there is no need to implement baffles in the biodigester design, and the power number provides a steady trend close to 1.5. It is observed that the levels of design speeds within the biodigester are approximately 0.1 m/s, which are speeds suitable for the microbial community, where they can coexist and feed on the substrate in co-digestion. It is concluded that the model that more accurately predicts the behavior of fluid dynamics within the reactor is the k-ε Realizable model. The flow paths obtained are consistent with what is stated in the referenced literature, where the 45° inclination PBT impeller is the right type of agitator to keep particles in suspension and, in turn, increase the dispersion of gas in the liquid phase. If a 24/7 complete mix is considered under stirred agitation, with a plant factor of 80%, 51,840 kWh/year are estimated. On the contrary, if intermittent agitations of 3 min every 15 min are used under the same design conditions, reduce almost 80% of energy costs. It is a feasible solution to predict the energy expenditure of an anaerobic biodigester CSTR. It is recommended to use high mixing intensities, at the beginning and end of the joint phase acetogenesis/methanogenesis. This high intensity of mixing, in the beginning, produces the activation of the bacteria, and once reaching the end of the Hydraulic Retention Time period, it produces another increase in the mixing agitations, favoring the final dispersion of the biogas that may be trapped in the biodigester bottom.

Keywords: anaerobic co-digestion, computational fluid dynamics, CFD, net power, organic waste

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Authors: Xuewen Yu, Danhui Dan

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The identification of impact load and some hard-to-obtain system parameters is crucial for the activities of analysis, validation, and evaluation in the engineering field. This paper proposes a method that utilizes neural networks based on 1D-CNN to identify the impact load and partial system parameters from measured responses. To this end, forward computations are conducted to provide datasets consisting of the triples (parameter θ, input u, output y). Then neural networks are trained to learn the mapping from input to output, fu|{θ} : y → u, as well as from input and output to parameter, fθ : (u, y) → θ. Afterward, feeding the trained neural networks the measured output response, the input impact load and system parameter can be calculated, respectively. The method is tested on two simulated examples and shows sound accuracy in estimating the impact load (waveform and location) and system parameters.

Keywords: convolutional neural network, impact load identification, system parameter identification, inverse problem

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Authors: Ahmed Jarray, Vanessa Magnanimo, Stefan Luding

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Granular avalanches are ubiquitous in nature and occur in numerous industrial processes associated with particulate systems. When a small amount of liquid is added to a pile of particles, pendular bridges form and the particles are attracted by capillary forces, creating complex structure and flow behavior. We have performed an extensive series of experiments to investigate the effect of capillary force and particle size on wet granular avalanches, and we established a methodology that ensures the control of the granular flow in a rotating drum. The velocity of the free surface and the angle of repose of the particles in the rotating drum are determined using particle tracking method. The capillary force between the particles is significantly reduced by making the glass beads hydrophobic via chemical silanization. We show that the strength of the capillary forces between two adjacent particles can be deliberately manipulated through surface modification of the glass beads, thus, under the right conditions; we demonstrate that the avalanche dynamics can be controlled. The results show that the avalanche amplitude decreases when increasing the capillary force. We also find that liquid-induced cohesion increases the width of the gliding layer and the dynamic angle of repose, however, it decreases the velocity of the free surface.

Keywords: avalanche dynamics, capillary force, granular material, granular flow

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Authors: Muhammad Arif Khan, Haroon Idrees, Imran Aziz, Sidra Mushtaq

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Social platforms like online discussion and mailing groups are well aligned with academic as well as professional learning spaces. Professional communities are increasingly moving to online forums for sharing and capturing the intellectual abilities. This study investigated dynamics of social connectivity of yahoo mailing groups of Pakistani Library and Information Science (LIS) professionals using Graph Theory technique. Design/Methodology: Social Network Analysis is the increasingly concerned domain for scientists in identifying whether people grow together through online social interaction or, whether they just reflect connectivity. We have conducted a longitudinal study using Network Graph Theory technique to analyze the large data-set of email communication. The data was collected from three yahoo mailing groups using network analysis software over a period of six months i.e. January to June 2016. Findings of the network analysis were reviewed through focus group discussion with LIS experts and selected respondents of the study. Data were analyzed in Microsoft Excel and network diagrams were visualized using NodeXL and ORA-Net Scene package. Findings: Findings demonstrate that professionals and students exhibit intellectual growth the more they get tied within a network by interacting and participating in communication through online forums. The study reports on dynamics of the large network by visualizing the email correspondence among group members in a network consisting vertices (members) and edges (randomized correspondence). The model pair wise relationship between group members was illustrated to show characteristics, reasons, and strength of ties. Connectivity of nodes illustrated the frequency of communication among group members through examining node coupling, diffusion of networks, and node clustering has been demonstrated in-depth. Network analysis was found to be a useful technique in investigating the dynamics of the large network.

Keywords: emailing networks, network graph theory, online social platforms, yahoo mailing groups

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Authors: John M. Lyne, K. Andrea Scott

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In fluid dynamics, direct numerical simulations (DNS) of turbulent flows require large amounts of nodes to appropriately resolve all scales of energy transfer. Due to the size of these databases, sharing these datasets amongst the academic community is a challenge. Recent work has been done to investigate the use of super-resolution to enable database sharing, where a low-resolution flow field is super-resolved to high resolutions using a neural network. Recently, Generative Adversarial Networks (GAN) have grown in popularity with impressive results in the generation of faces, landscapes, and more. This work investigates the generation of unique high-resolution channel flow velocity fields from a low-dimensional latent space using a GAN. The training objective of the GAN is to generate samples in which the distribution of the generated samplesis ideally indistinguishable from the distribution of the training data. In this study, the network is trained using samples drawn from a statistically stationary channel flow at a Reynolds number of 560. Results show that the turbulent statistics and energy spectra of the generated flow fields are within reasonable agreement with those of the DNS data, demonstrating that GANscan produce the intricate multi-scale phenomena of turbulence.

Keywords: computational fluid dynamics, channel flow, turbulence, generative adversarial network

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Authors: Berhanu Keno Terfa

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To understand the consequences of urbanization, accurate, and long-term representation of urban dynamics is essential. Remote sensing data from various multi-temporal satellite images viz., TM (1987), TM (1995), ETM+ (2005) and OLI (2017) were used. An integrated method, landscape metrics, built-up density, and urban growth type analysis were employed to analyze the pattern, process, and overall growth status in the city. The result showed that the built-up area had increased by 541.3% between 1987 and 2017, at an average annual increment of 8.9%. The area of urban expansion in a city has tripled during the 2005-2017 period as compared to 187- 1995. The major growth took place in the east and southeast directions during 1987–1995 period, whereas predominant built-up development was observed in south and southeast direction during 1995–2017 period. The analysis using landscape metrics and urban typologies showed that Hawassa experienced a fragmented and irregular spatiotemporal urban growth patterns, mostly by extension, suggesting a strong tendency towards sprawl in the past three decades.

Keywords: Hawassa, spatial patterns, remote sensing, multi-temporal, urban sprawl

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Authors: Salah Belaidi

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We have carried out extensive and in-depth research to search for bioactive compounds based on Algerian plants. A selection of 50 ligands from Algerian medicinal plants. Several compounds used in herbal medicine have been drawn using Marvin Sketch software. We determined the three-dimensional structures of the ligands with the MMFF94 force field in order to prepare these ligands for molecular docking. The 3D protein structure of the SARS-CoV-2 main protease was taken from the Protein Data Bank. We used AutoDockVina software to apply molecular docking. The hydrogen atoms were added during the molecular docking process, and all the twist bonds of the ligands were added using the (ligand) module in the AutoDock software. The COVID-19 main protease (Mpro) is a key enzyme that plays a vital role in viral transcription and mediating replication, so it is a very attractive drug target for SARS-CoV-2. In this work, an evaluation was carried out on the biologically active compounds present in these selected medicinal plants as effective inhibitors of the protease enzyme of COVID-19, with an in-depth computational calculation of the molecular docking using the Autodock Vina software. The top 7 ligands: Phloroglucinol, Afzelin, Myricetin-3-O- rutinosidTricin 7-neohesperidoside, Silybin, Silychristinthat and Kaempferol are selected among the 50 molecules studied which are Algerian medicinal plants, whose selection is based on the best binding energy which is relatively low compared to the reference molecule with binding affinities of -9.3, -9.3, -9, -8.9, -8 .5, 8.3 and -8.3 kcal mol-1 respectively. Then, we analyzed the ADME properties of the best7 ligands using the web server SwissADME. Two ligands (Silybin, Silychristin) were found to be potential candidates for the discovery and design of novel drug inhibitors of the protease enzyme of SARS-CoV-2. The stability of the two ligands in complexing with the Mpro protease was validated by molecular dynamics simulation; they revealed a stable trajectory in both techniques, RMSD and RMSF, by showing molecular properties with coherent interactions in molecular dynamics simulations. Finally, we conclude that the Silybin ligand forms a more stable complex with the Mpro protease compared to the Silychristin ligand.

Keywords: COVID-19, medicinal plants, molecular docking, ADME properties, molecular dynamics

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Authors: Masoume Ehsani, Ning Zhu, Huu Doan, Ali Lohi, Amira Abdelrasoul

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Membrane fouling poses severe challenges in membrane-based wastewater treatment applications. Ultrasound (US) has been considered an effective fouling remediation technique in filtration processes. Bubble cavitation in the liquid medium results from the alternating rarefaction and compression cycles during the US irradiation at sufficiently high acoustic pressure. Cavitation microbubbles generated under US irradiation can cause eddy current and turbulent flow within the medium by either oscillating or discharging energy to the system through microbubble explosion. Turbulent flow regime and shear forces created close to the membrane surface cause disturbing the cake layer and dislodging the foulants, which in turn improve the cleaning efficiency and filtration performance. Therefore, the number, size, velocity, and oscillation pattern of the microbubbles created in the liquid medium play a crucial role in foulant detachment and permeate flux recovery. The goal of the current study is to gain in depth understanding of the influence of the US power intensity and frequency on the microbubble dynamics and its characteristics generated under US irradiation. In comparison with other imaging techniques, the synchrotron in-line Phase Contrast Imaging technique at the Canadian Light Source (CLS) allows in-situ observation and real-time visualization of microbubble dynamics. At CLS biomedical imaging and therapy (BMIT) polychromatic beamline, the effective parameters were optimized to enhance the contrast gas/liquid interface for the accuracy of the qualitative and quantitative analysis of bubble cavitation within the system. With the high flux of photons and the high-speed camera, a typical high projection speed was achieved; and each projection of microbubbles in water was captured in 0.5 ms. ImageJ software was used for post-processing the raw images for the detailed quantitative analyses of microbubbles. The imaging has been performed under the US power intensity levels of 50 W, 60 W, and 100 W, in addition to the US frequency levels of 20 kHz, 28 kHz, and 40 kHz. For the duration of 2 seconds of imaging, the effect of the US power and frequency on the average number, size, and fraction of the area occupied by bubbles were analyzed. Microbubbles’ dynamics in terms of their velocity in water was also investigated. For the US power increase of 50 W to 100 W, the average bubble number and the average bubble diameter were increased from 746 to 880 and from 36.7 µm to 48.4 µm, respectively. In terms of the influence of US frequency, a fewer number of bubbles were created at 20 kHz (average of 176 bubbles rather than 808 bubbles at 40 kHz), while the average bubble size was significantly larger than that of 40 kHz (almost seven times). The majority of bubbles were captured close to the membrane surface in the filtration unit. According to the study observations, membrane cleaning efficiency is expected to be improved at higher US power and lower US frequency due to the higher energy release to the system by increasing the number of bubbles or growing their size during oscillation (optimum condition is expected to be at 20 kHz and 100 W).

Keywords: bubble dynamics, cavitational bubbles, membrane fouling, ultrasonic cleaning

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Authors: B. S. Harish, M. B. Revanasiddappa

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Due to rapid growth of text documents in digital form, automated text classification has become an important research in the last two decades. The major challenge of text document representations are high dimension, sparsity, volume and semantics. Since the terms are only features that can be found in documents, selection of good terms (features) plays an very important role. In text classification, feature selection is a strategy that can be used to improve classification effectiveness, computational efficiency and accuracy. In this paper, we present a quantitative analysis of most widely used feature selection (FS) methods, viz. Term Frequency-Inverse Document Frequency (tf
idf ), Mutual Information (MI), Information Gain (IG), CHISquare (x2), Term Frequency-Relevance Frequency (tf
rf ), Term Strength (TS), Ambiguity Measure (AM) and Symbolic Feature Selection (SFS) to classify text documents. We evaluated all the feature selection methods on standard datasets like 20 Newsgroups, 4 University dataset and Reuters-21578.

Keywords: classifiers, feature selection, text classification

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Authors: Afef Dridi, Salah Mezlini

Abstract:

Since experimental devices cannot calculate stress and deformation of complex structures. The Finite Element Method FEM has been widely used in several fields of research. One of these fields is orthodontics. The advantage of using such a method is the use of an accurate and non invasive method that allows us to have a sufficient data about the physiological reactions can happening in soft tissues. Most of researches done in this field were interested in the study of stresses and deformations induced by orthodontic apparatus in soft tissues (alveolar tissues). Only few studies were interested in the distribution of stress and strain in the orthodontic brackets. These studies, although they tried to be as close as possible to real conditions, their models did not reproduce the clinical cases. For this reason, the model generated by our research is the closest one to reality. In this study, a numerical model was developed to explore the stress and strain distribution under the application of real conditions. A comparison between different material properties was also done.

Keywords: visco-hyperelasticity, FEM, orthodontic treatment, inverse method

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Authors: Mahsa Fathollahzadeh

Abstract:

The quick advancement of nanotechnology necessitates the creation of innovative theoretical approaches to elucidate complex experimental findings and forecast novel capabilities of nanodevices. Therefore, over the past ten years, a difficult task in quantum chemistry has been comprehending electron and spin transport in molecular devices. This thorough evaluation presents a comprehensive overview of current research and its status in the field of molecular electronics, emphasizing the theoretical applications to various device types and including a brief introduction to theoretical methods and their practical implementation plan. The subject matter includes a variety of molecular mechanisms like molecular cables, diodes, transistors, electrical and visual switches, nano detectors, magnetic valve gadgets, inverse electrical resistance gadgets, and electron tunneling exploration. The text discusses both the constraints of the method presented and the potential strategies to address them, with a total of 183 references.

Keywords: chemistry, nanotechnology, quantum, molecule, spin

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Authors: Firman Riyudha, Endrik Mifta Shaiful

Abstract:

The spread of drug users is one kind of behavioral epidemiology that becomes a threat to every country in the world. This problem caused various crisis simultaneously, including financial or economic crisis, social, health, until human crisis. Most drug users are teenagers at school age. A new deterministic model would be constructed to determine the dynamics of the spread of drug users by considering level of education in a susceptible population. Based on the analytical model, two equilibria points were obtained; there were E₀ (zero user) and E₁ (endemic equilibrium). Existence of equilibrium and local stability of equilibria depended on the Basic Reproduction Ratio (R₀). This parameter was defined as the expected rate of secondary prevalence and primary prevalence in virgin population along spreading primary prevalence. The zero-victim equilibrium would be locally asymptotically stable if R₀ < 1 while if R₀ > 1 the endemic equilibrium would be locally asymptotically stable. The result showed that R₀ was proportional to the rate of interaction of each susceptible population based on educational level with the users' population. It is concluded that there was a need to be given a control in interaction, so that drug users population could be minimized. Numerical simulations were also provided to support analytical results.

Keywords: drugs users, level education, mathematical model, stability

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Authors: Adam Ahmed Hosney

Abstract:

The existence of a culture of corruption within an institution, such as the police, could be a sign of failure from various angles. There is a general perception among Ghanaians that the most corrupt institution is the police service. The purpose of this study is to formulate and analyze a nonlinear mathematical model to investigate corruption as an epidemic within the Ghana police service, this study revealed the basic reproduction number for corruption extinction and corruption survival. The threshold conditions for all kinds of equilibrium points are obtained using linearization methods and Lyapunov functional methods, and they demonstrate local asymptotic stability for both corrupt endemic and corrupt free equilibrium states. The model was analyzed qualitatively, and the solution was derived. The model appears to be positively invariant and attractive. Therefore, the region exhibits positive invariance. Thus, it is adequate to think about the dynamics of the model. For the purpose of illustrating the solution, the graphic result was presented and discussed. Results show that corruption will die out within the police service if the government shows no tolerance for those involved in corrupt practices. Study findings indicate that leaders should be trustworthy, demonstrate a complete and viable commitment to addressing corruption, and make it a priority to provide mass education to all citizens as well as using religious leaders to fight corruption since most Ghanaians are religious and trust their leaders.

Keywords: mathematical model, differential equation, dynamical system, simulation

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Authors: Agim Kukelii, Gevorg Sargsyan

Abstract:

This study, focusing on the base regional area (county level), estimates the effect of natural disaster damages on aggregate personal income, aggregate wages, wages per worker, aggregate employment, and aggregate income transfer. The study further estimates the dynamics of personal income, employment, and wages under natural disaster shocks. Southeast Texas, located at the center of Golf Coast, is hit by meteorological and hydrological caused natural disasters yearly. On average, there are more than four natural disasters per year that cane an estimated damage average of 2.2% of real personal income. The study uses the panel data method to estimate the average effect of natural disasters on the area’s economy (personal income, wages, employment, and income transfer). It also uses Panel Vector Autoregressive (PVAR) model to study the dynamics of macroeconomic variables under natural disaster shocks. The study finds that the average effect of natural disasters is positive for personal income and income transfer and is negative for wages and employment. The PVAR and the impulse response function estimates reveal that natural disaster shocks cause a decrease in personal income, employment, and wages. However, the economy’s variables bounce back after three years. The novelty of this study rests on several aspects. First, this is the first study to investigate the effects of natural disasters on macroeconomic variables at a regional level. Second, the study uses direct measures of natural disaster damages. Third, the study estimates that the time that the local economy takes to absorb the natural disaster damages shocks is three years. This is a relatively good reaction to the local economy, therefore, adding to the “resiliency” hypothesis. The study has several implications for policymakers, businesses, and households. First, this study serves to increase the awareness of local stakeholders that natural disaster damages do worsen, macroeconomic variables, such as personal income, employment, and wages beyond the immediate damages to residential and commercial properties, physical infrastructure, and discomfort in daily lives. Second, the study estimates that these effects linger on the economy on average for three years, which would require policymakers to factor in the time area need to be on focus.

Keywords: natural disaster damages, macroeconomics effects, PVAR, panel data

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Authors: Geetanjali Yadav, Arpit Mishra, Parthsarathi Ghosh, Ramkrishna Sen

Abstract:

The world is facing problems of increasing global CO2 emissions, climate change and fuel crisis. Therefore, several renewable and sustainable energy alternatives should be investigated to replace non-renewable fuels in future. Algae presents itself a versatile feedstock for the production of variety of fuels (biodiesel, bioethanol, bio-hydrogen etc.) and high value compounds for food, fodder, cosmetics and pharmaceuticals. Microalgae are simple microorganisms that require water, light, CO2 and nutrients for growth by the process of photosynthesis and can grow in extreme environments, utilize waste gas (flue gas) and waste waters. Mixing, however, is a crucial parameter within the culture system for the uniform distribution of light, nutrients and gaseous exchange in addition to preventing settling/sedimentation, creation of dark zones etc. The overarching goal of the present study is to improve photobioreactor (PBR) design for enhancing dissolution of CO2 from ambient air (0.039%, v/v), pure CO2 and coal-fired flue gas (10 ± 2%) into microalgal PBRs. Computational fluid dynamics (CFD), a state-of-the-art technique has been used to solve partial differential equations with turbulence closure which represents the dynamics of fluid in a photobioreactor. In this paper, the hydrodynamic performance of the PBR has been characterized and compared with that of the conventional bubble column PBR using CFD. Parameters such as flow rate (Q), mean velocity (u), mean turbulent kinetic energy (TKE) were characterized for each experiment that was tested across different aeration schemes. The results showed that the modified PBR design had superior liquid circulation properties and gas-liquid transfer that resulted in creation of uniform environment inside PBR as compared to conventional bubble column PBR. The CFD technique has shown to be promising to successfully design and paves path for a future research in order to develop PBRs which can be commercially available for scale-up microalgal production.

Keywords: computational fluid dynamics, microalgae, bubble column photbioreactor, flue gas, simulation

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Authors: Nilanjana Chanda, Rangeet Bhattacharyya

Abstract:

Grover’s search algorithm is the fastest possible quantum mechanical algorithm to search a certain element from an unstructured set of data of N items. The algorithm can determine the desired result in only O(√N) steps. It has been demonstrated theoretically and experimentally on two-qubit systems long ago. In this work, we investigate the fidelity of Grover’s search algorithm by implementing it on an open quantum system. In particular, we study with what accuracy one can estimate that the algorithm would deliver the searched state. In reality, every system has some influence on its environment. We include the environmental effects on the system dynamics by using a recently reported fluctuation-regulated quantum master equation (FRQME). We consider that the environment experiences thermal fluctuations, which leave its signature in the second-order term of the master equation through its appearance as a regulator. The FRQME indicates that in addition to the regular relaxation due to system-environment coupling, the applied drive also causes dissipation in the system dynamics. As a result, the fidelity is found to depend on both the drive-induced dissipative terms and the relaxation terms, and we find that there exists a competition between them, leading to an optimum drive amplitude for which the fidelity becomes maximum. For efficient implementation of the search algorithm, precise knowledge of this optimum drive amplitude is essential.

Keywords: dissipation, fidelity, quantum master equation, relaxation, system-environment coupling

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Authors: Ning Chang, Zelong Yuan, Yunpeng Wang, Jianchun Wang

Abstract:

Large eddy simulation (LES) has been extensively used in the investigation of turbulence. LES calculates the grid-resolved large-scale motions and leaves small scales modeled by sublfilterscale (SFS) models. Among the existing SFS models, the deconvolution model has been used successfully in the LES of the engineering flows and geophysical flows. Despite the wide application of deconvolution models, the effects of subfilter scale dynamics and filter anisotropy on the accuracy of SFS modeling have not been investigated in depth. The results of LES are highly sensitive to the selection of filters and the anisotropy of the grid, which has been overlooked in previous research. In the current study, two critical aspects of LES are investigated. Firstly, we analyze the influence of sub-filter scale (SFS) dynamics on the accuracy of direct deconvolution models (DDM) at varying filter-to-grid ratios (FGR) in isotropic turbulence. An array of invertible filters are employed, encompassing Gaussian, Helmholtz I and II, Butterworth, Chebyshev I and II, Cauchy, Pao, and rapidly decaying filters. The significance of FGR becomes evident, as it acts as a pivotal factor in error control for precise SFS stress prediction. When FGR is set to 1, the DDM models cannot accurately reconstruct the SFS stress due to the insufficient resolution of SFS dynamics. Notably, prediction capabilities are enhanced at an FGR of 2, resulting in accurate SFS stress reconstruction, except for cases involving Helmholtz I and II filters. A remarkable precision close to 100% is achieved at an FGR of 4 for all DDM models. Additionally, the further exploration extends to the filter anisotropy to address its impact on the SFS dynamics and LES accuracy. By employing dynamic Smagorinsky model (DSM), dynamic mixed model (DMM), and direct deconvolution model (DDM) with the anisotropic filter, aspect ratios (AR) ranging from 1 to 16 in LES filters are evaluated. The findings highlight the DDM's proficiency in accurately predicting SFS stresses under highly anisotropic filtering conditions. High correlation coefficients exceeding 90% are observed in the a priori study for the DDM's reconstructed SFS stresses, surpassing those of the DSM and DMM models. However, these correlations tend to decrease as lter anisotropy increases. In the a posteriori studies, the DDM model consistently outperforms the DSM and DMM models across various turbulence statistics, encompassing velocity spectra, probability density functions related to vorticity, SFS energy flux, velocity increments, strain-rate tensors, and SFS stress. It is observed that as filter anisotropy intensify, the results of DSM and DMM become worse, while the DDM continues to deliver satisfactory results across all filter-anisotropy scenarios. The findings emphasize the DDM framework's potential as a valuable tool for advancing the development of sophisticated SFS models for LES of turbulence.

Keywords: deconvolution model, large eddy simulation, subfilter scale modeling, turbulence

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