Search results for: nonlinear Schrodinger Equation

Authors: David Nieto Simavilla, Wilco M. H. Verbeeten

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The viscoelastic behavior of polymeric flows under isothermal conditions has been extensively researched. However, most of the processing of polymeric materials occurs under non-isothermal conditions and understanding the linkage between the thermo-physical properties and the process state variables remains a challenge. Furthermore, the cost and energy required to manufacture, recycle and dispose polymers is strongly affected by the thermo-physical properties and their dependence on state variables such as temperature and stress. Experiments show that thermal conductivity in flowing polymers is anisotropic (i.e. direction dependent). This phenomenon has been previously omitted in the study and simulation of industrially relevant flows. Our work combines experimental evidence of a universal relationship between thermal conductivity and stress tensors (i.e. the stress-thermal rule) with differential constitutive equations for the viscoelastic behavior of polymers to provide predictions for the anisotropy in thermal conductivity in uniaxial, planar, equibiaxial and shear flow in commercial polymers. A particular focus is placed on the eXtended Pom-Pom model which is able to capture the non-linear behavior in both shear and elongation flows. The predictions provided by this approach are amenable to implementation in finite elements packages, since viscoelastic and thermal behavior can be described by a single equation. Our results include predictions for flow-induced anisotropy in thermal conductivity for low and high density polyethylene as well as confirmation of our method through comparison with a number of thermoplastic systems for which measurements of anisotropy in thermal conductivity are available. Remarkably, this approach allows for universal predictions of anisotropy in thermal conductivity that can be used in simulations of complex flows in which only the most fundamental rheological behavior of the material has been previously characterized (i.e. there is no need for additional adjusting parameters other than those in the constitutive model). Accounting for polymers anisotropy in thermal conductivity in industrially relevant flows benefits the optimization of manufacturing processes as well as the mechanical and thermal performance of finalized plastic products during use.

Keywords: anisotropy, differential constitutive models, flow simulations in polymers, thermal conductivity

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Authors: Khashayar Nasrifar

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Ionic liquids (ILs) exhibit particular properties exemplified by extremely low vapor pressure and high thermal stability. The properties of ILs can be tailored by proper selection of cations and anions. As such, ILs are appealing as potential solvents to substitute traditional solvents with high vapor pressure. One of the IL properties required in chemical and process design is density. In developing corresponding state liquid density correlations, scaling hypothesis is often used. The hypothesis expresses the temperature dependence of saturated liquid densities near the vapor-liquid critical point as a function of reduced temperature. Extending the temperature dependence, several successful correlations were developed to accurately correlate the densities of normal liquids from the triple point to a critical point. Applying mixing rules, the liquid density correlations are extended to liquid mixtures as well. ILs are not molecular liquids, and they are not classified among normal liquids either. Also, ILs are often used where the condition is far from equilibrium. Nevertheless, in calculating the properties of ILs, the use of corresponding state correlations would be useful if no experimental data were available. With well-known generalized saturated liquid density correlations, the accuracy in predicting the density of ILs is not that good. An average error of 4-5% should be expected. In this work, a data bank was compiled. A simplified and concise corresponding state saturated liquid density correlation is proposed by phenomena-logically modifying reduced temperature using the temperature-dependence for an interacting parameter of the Soave-Redlich-Kwong equation of state. This modification improves the temperature dependence of the developed correlation. Parametrization was next performed to optimize the three global parameters of the correlation. The correlation was then applied to the ILs in our data bank with satisfactory predictions. The correlation of IL density applied at 0.1 MPa and was tested with an average uncertainty of around 2%. No adjustable parameter was used. The critical temperature, critical volume, and acentric factor were all required. Methods to extend the predictions to higher pressures (200 MPa) were also devised. Compared to other methods, this correlation was found more accurate. This work also presents the chronological order of developing such correlations dealing with ILs. The pros and cons are also expressed.

Keywords: correlation, corresponding state principle, ionic liquid, density

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Authors: Michal Bialy, Marcin Szlachetka, Mateusz Paszko

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This paper discusses the CFD results of heat transfer in water channels in the engine body. The research engine was a newly designed Diesel combustion engine. The engine has three cylinders with three pairs of opposed pistons inside. The engine will be able to generate 100 kW mechanical power at a crankshaft speed of 3,800-4,000 rpm. The water channels are in the engine body along the axis of the three cylinders. These channels are around the three combustion chambers. The water channels transfer combustion heat that occurs the cylinders to the external radiator. This CFD research was based on the ANSYS Fluent software and aimed to optimize the geometry of the water channels. These channels should have a maximum flow of heat from the combustion chamber or the external radiator. Based on the parallel simulation research, the boundary and initial conditions enabled us to specify average values of key parameters for our numerical analysis. Our simulation used the average momentum equations and turbulence model k-epsilon double equation. There was also used a real k-epsilon model with a function of a standard wall. The turbulence intensity factor was 10%. The working fluid mass flow rate was calculated for a single typical value, specified in line with the research into the flow rate of automotive engine cooling pumps used in engines of similar power. The research uses a series of geometric models which differ, for instance, in the shape of the cross-section of the channel along the axis of the cylinder. The results are presented as colourful distribution maps of temperature, speed fields and heat flow through the cylinder walls. Due to limitations of space, our paper presents the results on the most representative geometric model only. Acknowledgement: This work has been realized in the cooperation with The Construction Office of WSK ‘PZL-KALISZ’ S.A. and is part of Grant Agreement No. POIR.01.02.00-00-0002/15 financed by the Polish National Centre for Research and Development.

Keywords: Ansys fluent, combustion engine, computational fluid dynamics CFD, cooling system

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Authors: Vijay Shankar

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In the era of water scarcity, effective use of water via irrigation requires good methods for determining crop water needs. Implementation of irrigation scheduling programs requires an accurate estimate of water use by the crop. Moisture depletion from the root zone represents the consequent crop evapotranspiration (ET). A numerical model for simulating soil water depletion in the root zone has been developed by taking into consideration soil physical properties, crop and climatic parameters. The governing differential equation for unsaturated flow of water in the soil is solved numerically using the fully implicit finite difference technique. The water uptake by plants is simulated by using three different sink functions. The non-linear model predictions are in good agreement with field data and thus it is possible to schedule irrigations more effectively. The present paper describes irrigation scheduling based on moisture depletion from the different layers of the root zone, obtained using different sink functions for three cash, oil and forage crops: cotton, safflower and barley, respectively. The soil is considered at a moisture level equal to field capacity prior to planting. Two soil moisture regimes are then imposed for irrigated treatment, one wherein irrigation is applied whenever soil moisture content is reduced to 50% of available soil water; and other wherein irrigation is applied whenever soil moisture content is reduced to 75% of available soil water. For both the soil moisture regimes it has been found that the model incorporating a non-linear sink function which provides best agreement of computed root zone moisture depletion with field data, is most effective in scheduling irrigations. Simulation runs with this moisture uptake function result in saving 27.3 to 45.5% & 18.7 to 37.5%, 12.5 to 25% % &16.7 to 33.3% and 16.7 to 33.3% & 20 to 40% irrigation water for cotton, safflower and barley respectively, under 50 & 75% moisture depletion regimes over other moisture uptake functions considered in the study. Simulation developed can be used for an optimized irrigation planning for different crops, choosing a suitable soil moisture regime depending upon the irrigation water availability and crop requirements.

Keywords: irrigation water, evapotranspiration, root uptake models, water scarcity

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Authors: Sangwoo Han, Saeed Khaleghi Rahimian, Ying Liu

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Vehicle electrification is gaining momentum, and many car manufacturers promise to deliver more electric vehicle (EV) models to consumers in the coming years. In controlling the battery pack, the battery management system (BMS) must maintain optimal battery performance while ensuring the safety of a battery pack. Tasks related to battery performance include determining state-of-charge (SOC), state-of-power (SOP), state-of-health (SOH), cell balancing, and battery charging. Safety related functions include making sure cells operate within specified, static and dynamic voltage window and temperature range, derating power, detecting faulty cells, and warning the user if necessary. The BMS often utilizes an RC circuit model to model a Li-ion cell because of its robustness and low computation cost among other benefits. Because an equivalent circuit model such as the RC model is not a physics-based model, it can never be a prognostic model to predict battery state-of-health and avoid any safety risk even before it occurs. A physics-based Li-ion cell model, on the other hand, is more capable at the expense of computation cost. To avoid the high computation cost associated with a full-order model, many researchers have demonstrated the use of a single particle model (SPM) for BMS applications. One drawback associated with the single particle modeling approach is that it forces to use the average current density in the calculation. The SPM would be appropriate for simulating drive cycles where there is insufficient time to develop a significant current distribution within an electrode. However, under a continuous or high-pulse electrical load, the model may fail to predict cell voltage or Li⁺ plating potential. To overcome this issue, a multi-particle reduced-order model is proposed here. The use of multiple particles combined with either linear or nonlinear charge-transfer reaction kinetics enables to capture current density distribution within an electrode under any type of electrical load. To maintain computational complexity like that of an SPM, governing equations are solved sequentially to minimize iterative solving processes. Furthermore, the model is validated against a full-order model implemented in COMSOL Multiphysics.

Keywords: battery management system, physics-based li-ion cell model, reduced-order model, single-particle and multi-particle model

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Authors: Edvard Kokanyan, Narine Babajanyan, Ninel Kokanyan, Marco Bazzan

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Lithium niobate (LN) crystals, renowned for their exceptional nonlinear optical, electro-optical, piezoelectric, and photorefractive properties, stand as foundational materials in diverse fields of study and application. While they have long been utilized in frequency converters of laser radiation, electro-optical modulators, and holographic information recording media, LN crystals doped with rare earth ions represent a compelling frontier for modern compact devices. These materials exhibit immense potential as key components in infrared lasers, optical sensors, self-cooling systems, and radiation balanced laser setups. In this study, we present the successful synthesis of Ho-doped lithium niobate (LN:Ho) thin films on sapphire substrates employing the Sol-Gel technique. The films exhibit a strong crystallographic orientation along the perpendicular direction to the substrate surface, with X-ray diffraction analysis confirming the predominant alignment of the film's "c" axis, notably evidenced by the intense (006) reflection peak. Further characterization through Raman spectroscopy, employing a confocal Raman microscope (LabRAM HR Evolution) with exciting wavelengths of 532 nm and 785 nm, unraveled intriguing insights. Under excitation with a 785 nm laser, Raman scattering obeyed selection rules, while employing a 532 nm laser unveiled additional forbidden lines reminiscent of behaviors observed in bulk LN:Ho crystals. These supplementary lines were attributed to luminescence induced by excitation at 532 nm. Leveraging data from anti-Stokes Raman lines facilitated the disentanglement of luminescence spectra from the investigated samples. Surface scanning affirmed the uniformity of both structure and luminescence across the thin films. Notably, despite the robust orientation of the "c" axis perpendicular to the substrate surface, Raman signals indicated a stochastic distribution of "a" and "b" axes, validating the mosaic structure of the films along the mentioned axis. This study offers valuable insights into the structural properties of Ho-doped lithium niobate thin films, with the observed luminescence behavior holding significant promise for potential applications in optoelectronic devices.

Keywords: lithium niobate, Sol-Gel, luminescence, Raman spectroscopy

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Authors: Elmira Solati, Atousa Mehrani, Davoud Dorranian

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Generation of ZnO-Au nanocomposite under laser irradiation of a mixture of the ZnO and Au colloidal suspensions are experimentally investigated. In this work, firstly ZnO and Au nanoparticles are prepared by pulsed laser ablation of the corresponding metals in water using the 1064 nm wavelength of Nd:YAG laser. In a second step, the produced ZnO and Au colloidal suspensions were mixed in different volumetric ratio and irradiated using the second harmonic of a Nd:YAG laser operating at 532 nm wavelength. The changes in the size of the nanostructure and optical properties of the ZnO-Au nanocomposite are studied as a function of the volumetric ratio of ZnO and Au colloidal suspensions. The crystalline structure of the ZnO-Au nanocomposites was analyzed by X-ray diffraction (XRD). The optical properties of the samples were examined at room temperature by a UV-Vis-NIR absorption spectrophotometer. Transmission electron microscopy (TEM) was done by placing a drop of the concentrated suspension on a carbon-coated copper grid. To further confirm the morphology of ZnO-Au nanocomposites, we performed Scanning electron microscopy (SEM) analysis. Room temperature photoluminescence (PL) of the ZnO-Au nanocomposites was measured to characterize the luminescence properties of the ZnO-Au nanocomposites. The ZnO-Au nanocomposites were characterized by Fourier transform infrared (FTIR) spectroscopy. The X-ray diffraction pattern shows that the ZnO-Au nanocomposites had the polycrystalline structure of Au. The behavior observed by images of transmission electron microscope reveals that soldering of Au and ZnO nanoparticles include their adhesion. The plasmon peak in ZnO-Au nanocomposites was red-shifted and broadened in comparison with pure Au nanoparticles. By using the Tauc’s equation, the band gap energy for ZnO-Au nanocomposites is calculated to be 3.15–3.27 eV. In this work, the formation of ZnO-Au nanocomposites shifts the FTIR peak of metal oxide bands to higher wavenumbers. PL spectra of the ZnO-Au nanocomposites show that several weak peaks in the ultraviolet region and several relatively strong peaks in the visible region. SEM image indicates that the morphology of ZnO-Au nanocomposites produced in water was spherical. The TEM images of ZnO-Au nanocomposites demonstrate that with increasing the volumetric ratio of Au colloidal suspension the adhesion increased. According to the size distribution graphs of ZnO-Au nanocomposites with increasing the volumetric ratio of Au colloidal suspension the amount of ZnO-Au nanocomposites with the smaller size is further.

Keywords: Au nanoparticles, pulsed laser ablation, ZnO-Au nanocomposites, ZnO nanoparticles

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Authors: Jalal Haghighat Monfared, Zahra Akbari

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Today, business executives need to have useful information to make better decisions. Banks have also been using information tools so that they can direct the decision-making process in order to achieve their desired goals by rapidly extracting information from sources with the help of business intelligence. The research seeks to investigate whether there is a relationship between the quality of decision making and the business intelligence capabilities of Mellat Bank. Each of the factors studied is divided into several components, and these and their relationships are measured by a questionnaire. The statistical population of this study consists of all managers and experts of Mellat Bank's General Departments (including 190 people) who use commercial intelligence reports. The sample size of this study was 123 randomly determined by statistical method. In this research, relevant statistical inference has been used for data analysis and hypothesis testing. In the first stage, using the Kolmogorov-Smirnov test, the normalization of the data was investigated and in the next stage, the construct validity of both variables and their resulting indexes were verified using confirmatory factor analysis. Finally, using the structural equation modeling and Pearson's correlation coefficient, the research hypotheses were tested. The results confirmed the existence of a positive relationship between decision quality and business intelligence capabilities in Mellat Bank. Among the various capabilities, including data quality, correlation with other systems, user access, flexibility and risk management support, the flexibility of the business intelligence system was the most correlated with the dependent variable of the present research. This shows that it is necessary for Mellat Bank to pay more attention to choose the required business intelligence systems with high flexibility in terms of the ability to submit custom formatted reports. Subsequently, the quality of data on business intelligence systems showed the strongest relationship with quality of decision making. Therefore, improving the quality of data, including the source of data internally or externally, the type of data in quantitative or qualitative terms, the credibility of the data and perceptions of who uses the business intelligence system, improves the quality of decision making in Mellat Bank.

Keywords: business intelligence, business intelligence capability, decision making, decision quality

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Authors: Mohammad-Ali Latifi, Harry Bouwman

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Changes in the business environment accelerated dramatically over the last decades as a result of changes in technology, regulation, market, and competitors’ behavior. Firms need to change the way they do business in order to survive or maintain their growth. Innovating business model (BM) can create competitive advantages and enhance firm performance. However, many companies fail to achieve expected outcomes in practice, mostly due to irreversible fundamental changes in key components of the company’s BM. This leads to more ambiguity, uncertainty, and risks associated with business performance. However, the relationship among BM Innovation, moderating factors, and the firm’s overall performance is by and large ignored in the current literature. In this study, we identified twenty moderating factors from our comprehensive literature review. We categorized these factors based on two criteria regarding the extent to which: the moderating factors can be controlled and managed by firms, and they are generic or specific changes to the firms. This leads to four moderation groups. The first group is BM implementation, which includes management support, employees’ commitment, employees’ skills, communication, detailed plan. The second group is called BM practices, which consists of BM tooling, BM experimentation, the scope of change, speed of change, degree of novelty. The third group is Firm characteristics, including firm size, age, and ownership. The last group is called Industry characteristics, which considers the industry sector, competitive intensity, industry life cycle, environmental dynamism, high-tech vs. low-tech industry. Through collecting data from 508 European small and medium-sized enterprises (SMEs) and using the structural equation modeling technique, the developed moderation model was examined. Results revealed that all factors highlighted through these four groups moderate the relation between BMI and firm performance significantly. Particularly, factors related to BM-Implementation and BM-Practices are more manageable and would potentially improve firm overall performance. We believe that this result is more important for researchers and practitioners since the possibility of working on factors in Firm characteristics and Industry characteristics groups are limited, and the firm can hardly control and manage them to improve the performance of BMI efforts.

Keywords: business model innovation, firm performance, implementation, moderation

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Authors: Mostafa Zandi, Ramin Mansouri

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Spillways are one of the most important hydraulic structures of dams that provide the stability of the dam and downstream areas at the time of flood. Morning-Glory spillway is one of the common spillways for discharging the overflow water behind dams, these kinds of spillways are constructed in dams with small reservoirs. In this research, the hydraulic flow characteristics of a morning-glory spillways are investigated with CFD model. Two dimensional unsteady RANS equations were solved numerically using Finite Volume Method. The PISO scheme was applied for the velocity-pressure coupling. The mostly used two-equation turbulence models, k- and k-, were chosen to model Reynolds shear stress term. The power law scheme was used for discretization of momentum, k , and  equations. The VOF method (geometrically reconstruction algorithm) was adopted for interface simulation. The results show that the fine computational grid, the input speed condition for the flow input boundary, and the output pressure for the boundaries that are in contact with the air provide the best possible results. Also, the standard wall function is chosen for the effect of the wall function, and the turbulent model k -ε (Standard) has the most consistent results with experimental results. When the jet is getting closer to end of basin, the computational results increase with the numerical results of their differences. The lower profile of the water jet has less sensitivity to the hydraulic jet profile than the hydraulic jet profile. In the pressure test, it was also found that the results show that the numerical values of the pressure in the lower landing number differ greatly in experimental results. The characteristics of the complex flows over a Morning-Glory spillway were studied numerically using a RANS solver. Grid study showed that numerical results of a 57512-node grid had the best agreement with the experimental values. The desired downstream channel length was preferred to be 1.5 meter, and the standard k-ε turbulence model produced the best results in Morning-Glory spillway. The numerical free-surface profiles followed the theoretical equations very well.

Keywords: morning-glory spillway, CFD model, hydraulic characteristics, wall function

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Authors: Alia Alghosoun, Nabil El Moçayd, Mohammed Seaid

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Modeling dam-break flows over non-flat beds requires an accurate representation of the topography which is the main source of uncertainty in the model. Therefore, developing robust and accurate techniques for reconstructing topography in this class of problems would reduce the uncertainty in the flow system. In many hydraulic applications, experimental techniques have been widely used to measure the bed topography. In practice, experimental work in hydraulics may be very demanding in both time and cost. Meanwhile, computational hydraulics have served as an alternative for laboratory and field experiments. Unlike the forward problem, the inverse problem is used to identify the bed parameters from the given experimental data. In this case, the shallow water equations used for modeling the hydraulics need to be rearranged in a way that the model parameters can be evaluated from measured data. However, this approach is not always possible and it suffers from stability restrictions. In the present work, we propose an adaptive optimal control technique to numerically identify the underlying bed topography from a given set of free-surface observation data. In this approach, a minimization function is defined to iteratively determine the model parameters. The proposed technique can be interpreted as a fractional-stage scheme. In the first stage, the forward problem is solved to determine the measurable parameters from known data. In the second stage, the adaptive control Ensemble Kalman Filter is implemented to combine the optimality of observation data in order to obtain the accurate estimation of the topography. The main features of this method are on one hand, the ability to solve for different complex geometries with no need for any rearrangements in the original model to rewrite it in an explicit form. On the other hand, its achievement of strong stability for simulations of flows in different regimes containing shocks or discontinuities over any geometry. Numerical results are presented for a dam-break flow problem over non-flat bed using different solvers for the shallow water equations. The robustness of the proposed method is investigated using different numbers of loops, sensitivity parameters, initial samples and location of observations. The obtained results demonstrate high reliability and accuracy of the proposed techniques.

Keywords: erodible beds, finite element method, finite volume method, nonlinear elasticity, shallow water equations, stresses in soil

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Authors: Anicet Dansou

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Textile reinforced concrete (TRC)is increasingly used nowadays in various fields, in particular civil engineering, where it is mainly used for the reinforcement of damaged reinforced concrete structures. TRC is a composite material composed of multi- or uni-axial textile reinforcements coupled with a fine-grained cementitious matrix. The TRC composite is an alternative solution to the traditional Fiber Reinforcement Polymer (FRP) composite. It has good mechanical performance and better temperature stability but also, it makes it possible to meet the criteria of sustainable development better.TRCs are highly anisotropic composite materials with nonlinear hardening behavior; their macroscopic behavior depends on multi-scale mechanisms. The characterization of these materials through numerical simulation has been the subject of many studies. Since TRCs are multiscale material by definition, numerical multi-scale approaches have emerged as one of the most suitable methods for the simulation of TRCs. They aim to incorporate information pertaining to microscale constitute behavior, mesoscale behavior, and macro-scale structure response within a unified model that enables rapid simulation of structures. The computational costs are hence significantly reduced compared to standard simulation at a fine scale. The fine scale information can be implicitly introduced in the macro scale model: approaches of this type are called non-classical. A representative volume element is defined, and the fine scale information are homogenized over it. Analytical and computational homogenization and nested mesh methods belong to these approaches. On the other hand, in classical approaches, the fine scale information are explicitly introduced in the macro scale model. Such approaches pertain to adaptive mesh refinement strategies, sub-modelling, domain decomposition, and multigrid methods This research presents the main principles of numerical multiscale approaches. Advantages and limitations are identified according to several criteria: the assumptions made (fidelity), the number of input parameters required, the calculation costs (efficiency), etc. A bibliographic study of recent results and advances and of the scientific obstacles to be overcome in order to achieve an effective simulation of textile reinforced concrete in civil engineering is presented. A comparative study is further carried out between several methods for the simulation of TRCs used for the structural reinforcement of reinforced concrete structures.

Keywords: composites structures, multiscale methods, numerical modeling, textile reinforced concrete

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Authors: Randa Alharbi, Vladislav Vyshemirsky

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Systems biology is an important field in science which focuses on studying behaviour of biological systems. Modelling is required to produce detailed description of the elements of a biological system, their function, and their interactions. A well-designed model requires selecting a suitable mechanism which can capture the main features of the system, define the essential components of the system and represent an appropriate law that can define the interactions between its components. Complex biological systems exhibit stochastic behaviour. Thus, using probabilistic models are suitable to describe and analyse biological systems. Continuous-Time Markov Chain (CTMC) is one of the probabilistic models that describe the system as a set of discrete states with continuous time transitions between them. The system is then characterised by a set of probability distributions that describe the transition from one state to another at a given time. The evolution of these probabilities through time can be obtained by chemical master equation which is analytically intractable but it can be simulated. Uncertain parameters of such a model can be inferred using methods of Bayesian inference. Yet, inference in such a complex system is challenging as it requires the evaluation of the likelihood which is intractable in most cases. There are different statistical methods that allow simulating from the model despite intractability of the likelihood. Approximate Bayesian computation is a common approach for tackling inference which relies on simulation of the model to approximate the intractable likelihood. Particle Markov chain Monte Carlo (PMCMC) is another approach which is based on using sequential Monte Carlo to estimate intractable likelihood. However, both methods are computationally expensive. In this paper we discuss the efficiency and possible practical issues for each method, taking into account the computational time for these methods. We demonstrate likelihood-free inference by performing analysing a model of the Repressilator using both methods. Detailed investigation is performed to quantify the difference between these methods in terms of efficiency and computational cost.

Keywords: Approximate Bayesian computation(ABC), Continuous-Time Markov Chains, Sequential Monte Carlo, Particle Markov chain Monte Carlo (PMCMC)

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Authors: Masato Saeki

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Presented herein is a novel algorithms for calculating the damping performance of particle dampers. The particle damper is a passive vibration control technique and has many practical applications due to simple design. It consists of granular materials constrained to move between two ends in the cavity of a primary vibrating system. The damping effect results from the exchange of momentum during the impact of granular materials against the wall of the cavity. This damping has the advantage of being independent of the environment. Therefore, particle damping can be applied in extreme temperature environments, where most conventional dampers would fail. It was shown experimentally in many papers that the efficiency of the particle dampers is high in the case of resonant vibration. In order to use the particle dampers effectively, it is necessary to solve the equations of motion for each particle, considering the granularity. The discrete element method (DEM) has been found to be effective for revealing the dynamics of particle damping. In this method, individual particles are assumed as rigid body and interparticle collisions are modeled by mechanical elements as springs and dashpots. However, the computational cost is significant since the equation of motion for each particle must be solved at each time step. In order to improve the computational efficiency of the DEM, the new algorithms are needed. In this study, new algorithms are proposed for implementing the high performance DEM. On the assumption that behaviors of the granular particles in the each divided area of the damper container are the same, the contact force of the primary system with all particles can be considered to be equal to the product of the divided number of the damper area and the contact force of the primary system with granular materials per divided area. This convenience makes it possible to considerably reduce the calculation time. The validity of this calculation method was investigated and the calculated results were compared with the experimental ones. This paper also presents the results of experimental studies of the performance of particle dampers. It is shown that the particle radius affect the noise level. It is also shown that the particle size and the particle material influence the damper performance.

Keywords: particle damping, discrete element method (DEM), granular materials, numerical analysis, equivalent noise level

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Authors: Atnafu Ashenef Wondim

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In today’s highly competitive business environment, employees are considered a source of competitive advantage. Researchers have looked into job autonomy's effect on organizational commitment and declared superior organizational performance strongly depends on the effort and commitment of employees. The purpose of this study was to explore the relationship between job autonomy and organizational commitment from newcomer’s point of view. The mediation role of employee engagement (physical, emotional, and cognitive) was also examined in the case of Ethiopian Commercial Banks. An exploratory survey research design with mixed-method approach that included partial least squares structural equation modeling and Fuzzy-Set Qualitative Comparative Analysis technique were using to address the sample size of 348 new employees. In-depth interviews with purposive and convenientsampling techniques are conducted with new employees (n=43). The results confirmed that job autonomy had positive, significant direct effects on physical engagement, emotional engagement, and cognitive engagement (path coeffs. = 0.874, 0.931, and 0.893).The results showed thatthe employee engagement driver, physical engagement, had a positive significant influence on affective commitment (path coeff. = 0.187) and normative commitment (path coeff. = 0.512) but no significant effect on continuance commitment. Employee engagement partially mediates the relationship between job autonomy and organizational commitment, which means supporting the indirect effects of job autonomy on affective, continuance, and normative commitment through physical engagement. The findings of this study add new perspectives by positioning it within a complex organizational African setting and by expanding the job autonomy and organizational commitment literature, which will benefit future research. Much of the literature on job autonomy and organizational commitment has been conducted within a well-established organizational business context in Western developed countries.The findings lead to fresh information on job autonomy and organizational commitment implementation enablers that can assist in the formulation of a better policy/strategy to efficiently adopt job autonomy and organizational commitment.

Keywords: employee engagement, job autonomy, organizational commitment, social exchange theory

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Authors: Debashree Ghosh, Preethi Sridhar, Shloka Atul Dhavle

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The judicious and economic consumption of energy for sustainable growth and development is nowadays a thing of primary importance; Phase Change Materials (PCM) provide an ingenious option of storing energy in the form of Latent Heat. Energy storing mechanism incorporating phase change material increases the efficiency of the process by minimizing the difference between supply and demand; PCM heat exchangers are used to storing the heat or non-convectional energy within the PCM as the heat of fusion. The experimental study evaluates the effect of thermo-physical properties, variation in inlet temperature, and flow rate on charging period of a coiled heat exchanger. Secondly, a numerical study is performed on a PCM double pipe heat exchanger packed with two different PCMs, namely, RT50 and Fatty Acid, in the annular region. In this work, the simulation of charging of paraffin wax (RT50) using water as high-temperature fluid (HTF) is performed. Commercial software Ansys-Fluent 15 is used for simulation, and hence charging of PCM is studied. In the Enthalpy-porosity model, a single momentum equation is applicable to describe the motion of both solid and liquid phases. The details of the progress of phase change with time are presented through the contours of melt-fraction, temperature. The velocity contour is shown to describe the motion of the liquid phase. The experimental study revealed that paraffin wax melts with almost the same temperature variation at the two Intermediate positions. Fatty acid, on the other hand, melts faster owing to greater thermal conductivity and low melting temperature. It was also observed that an increase in flow rate leads to a reduction in the charging period. The numerical study also supports some of the observations found in the experimental study like the significant dependence of driving force on the process of melting. The numerical study also clarifies the melting pattern of the PCM, which cannot be observed in the experimental study.

Keywords: latent heat storage, charging period, discharging period, coiled heat exchanger

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Authors: Beatriz Delgado

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Although social anxiety is one of the most prevalent disorders in adolescents and causes considerable difficulties and social distress in those with the disorder, to date very few studies have explored the impact of social anxiety on academic adjustment in student populations. The aim of this study was analyze the effect of social anxiety on school functioning in Secondary Education. Specifically, we examined the relationship between social anxiety and self-concept, academic goals, causal attributions, intellectual aptitudes, and learning strategies, personality traits, and academic performance, with the purpose of creating a causal-explanatory model of academic performance. The sample consisted of 2,022 students in the seven to ten grades of Compulsory Secondary Education in Spain (M = 13.18; SD = 1.35; 51.1% boys). We found that: (a) social anxiety has a direct positive effect on internal attributional style, and a direct negative effect on self-concept. Social anxiety also has an indirect negative effect on internal causal attributions; (b) prior performance (first academic trimester) exerts a direct positive effect on intelligence, achievement goals, academic self-concept, and final academic performance (third academic trimester), and a direct negative effect on internal causal attributions. It also has an indirect positive effect on causal attributions (internal and external), learning goals, achievement goals, and study strategies; (c) intelligence has a direct positive effect on learning goals and academic performance (third academic trimester); (d) academic self-concept has a direct positive effect on internal and external attributional style. Also, has an indirect effect on learning goals, achievement goals, and learning strategies; (e) internal attributional style has a direct positive effect on learning strategies and learning goals. Has a positive but indirect effect on achievement goals and learning strategies; (f) external attributional style has a direct negative effect on learning strategies and learning goals and a direct positive effect on internal causal attributions; (g) learning goals have direct positive effect on learning strategies and achievement goals. The structural equation model fit the data well (CFI = .91; RMSEA = .04), explaining 93.8% of the variance in academic performance. Finally, we emphasize that the new causal-explanatory model proposed in the present study represents a significant contribution in that it includes social anxiety as an explanatory variable of cognitive-motivational constructs.

Keywords: academic performance, adolescence, cognitive-motivational variables, social anxiety

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Authors: Delaram Ghodsi, Nasrin Omidvar, Hassan Eini-Zinab, Arash Rashidian, Hossein Raghfar

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Food supplementary programs are policy approaches that aim to reduce financial barriers to healthy diets and tackle food insecurity. This study aimed to evaluate the effect of the supportive section of Multidisciplinary Supplementary Program for Improvement of Nutritional Status of Children (MuPINSC) on households’ food security status and nutritional status of mothers. MuPINSC is a national integrative program in Iran that distributes supplementary food basket to malnourished or growth retarded children living in low-income families in addition to providing health services, including sanitation, growth monitoring, and empowerment of families. This longitudinal study is part of a comprehensive evaluation of the program. The study participants included 359 mothers of children aged 6 to 72 month under coverage of the supportive section of the program in two provinces of Iran (Semnan and Qazvin). Demographic and economic characteristics of families were assessed by a questionnaire. Data on food security of family was collected by locally adapted Household Food Insecurity Access Scale (HFIAS) at the baseline of the study and six month thereafter. Weight and height of mothers were measured at the baseline and end of the study and mother’s BMI was calculated. Data were analysed, using paired t-test, GEE (Generalized Estimating Equation), and Chi-square tests. Based on the findings, at the baseline, only 4.7% of families were food-secure, while 13.1%, 38.7% and, 43.5% were categorized as mild, moderate and severe food insecure. After six months follow up, the distribution of different levels of food security changed significantly (P<0.001) to 7.9%, 11.6%, 42.6%, and 38%, respectively. At the end of the study, the chance of food insecurity was significantly 20% lower than the beginning (OR=0.796; 0.653-0.971). No significant difference was observed in maternal BMI based on food security (P>0.05). The findings show that the food supplementary program for children improved household food security status in the studied households. Further research is needed to assess other factors that affect the effectiveness of this large scale program on nutritional status and household’s food security.

Keywords: food security, food supplementary program, household, malnourished children

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Authors: Humphrey Agevi, Harrison Tsingalia, Richard Onwonga, Shem Kuyah

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Most of the world ecosystems have been affected by the effects of climate change. Efforts have been made to mitigate against climate change effects. While most studies have been done in forest ecosystems and pure plant plantations, trees on farms including agroforestry have only received attention recently. Agroforestry systems and tree cover on agricultural lands make an important contribution to climate change mitigation but are not systematically accounted for in the global carbon budgets. This study sought to: (i) determine tree diversity in different agroforestry practices; (ii) determine tree biomass in different agroforestry practices. Study area was determined according to the Land degradation surveillance framework (LSDF). Two study sites were established. At each of the site, a 5km x 10km block was established on a map using Google maps and satellite images. Way points were then uploaded in a GPS helped locate the blocks on the ground. In each of the blocks, Nine (8) sentinel clusters measuring 1km x 1km were randomized. Randomization was done in a common spreadsheet program and later be downloaded to a Global Positioning System (GPS) so that during surveys the researchers were able to navigate to the sampling points. In each of the sentinel cluster, two farm boundaries were randomly identified for convenience and to avoid bias. This led to 16 farms in Kakamega South and 16 farms in Kakamega North totalling to 32 farms in Kakamega Site. Species diversity was determined using Shannon wiener index. Tree biomass was determined using allometric equation. Two agroforestry practices were found; homegarden and hedgerow. Species diversity ranged from 0.25-2.7 with a mean of 1.8 ± 0.10. Species diversity in homegarden ranged from 1-2.7 with a mean of 1.98± 0.14. Hedgerow species diversity ranged from 0.25-2.52 with a mean of 1.74± 0.11. Total Aboveground Biomass (AGB) determined was 13.96±0.37 Mgha-1. Homegarden with the highest abundance of trees had higher above ground biomass (AGB) compared to hedgerow agroforestry. This study is timely as carbon budgets in the agroforestry can be incorporated in the global carbon budgets and improve the accuracy of national reporting of greenhouse gases.

Keywords: agroforestry, allometric equations, biomass, climate change

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Authors: William Castillo, Hugo Viza, Arturo Vargas

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The Pacific Alliance is a trade bloc that is composed of four emerging economies: Chile, Colombia, Peru, and Mexico. These economies have gained macroeconomic stability in the past decade and as a consequence present future economic progress. Under this positive scenario, international business firms have flourished. However, the literature in this region has been widely unexamined. Therefore, it is critical to fill this theoretical gap, especially considering that Latin America is starting to become a global player and it possesses a different institutional context than developed markets. This paper analyzes the effect of international entrepreneurial orientation and institutionalism on international performance, for the Pacific Alliance small-to-medium enterprises (SMEs). The literature considers international entrepreneurial orientation to be a powerful managerial capability – along the resource based view- that firms can leverage to obtain a satisfactory international performance. Thereby, obtaining a competitive advantage through the correct allocation of key resources to exploit the capabilities here involved. Entrepreneurial Orientation is defined around five factors: innovation, proactiveness, risk-taking, competitive aggressiveness, and autonomy. Nevertheless, the institutional environment – both local and foreign, adversely affects International Performance; this is especially the case for emerging markets with uncertain scenarios. In this way, the study analyzes an Entrepreneurial Orientation, key endogenous variable of international performance, and Institutionalism, an exogenous variable. The survey data consists of Pacific Alliance SMEs that have foreign operations in at least another country in the trade bloc. Findings are still in an ongoing research process. Later, the study will undertake a structural equation modeling (SEM) using the variance-based partial least square estimation procedure. The software that is going to be used is the SmartPLS. This research contributes to the theoretical discussion of a largely postponed topic: SMEs in Latin America, that has had limited academic research. Also, it has practical implication for decision-makers and policy-makers, providing insights into what is behind international performance.

Keywords: institutional theory, international entrepreneurial orientation, international performance, SMEs, Pacific Alliance

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Authors: Hiromi Takafuji

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It is a well-known fact that health care and welfare are the foundation of human activities, and human service professionals such as nurses and child care workers support these activities. COVID-19 pandemic has made the severity of the working environment in these fields even more known. It is high time to discuss the work of human service workers for the sustainable development of the human environment. Early turnover has been recognized as a long-standing issue in these fields. In Japan, the attrition rate within three years of graduation for these occupations has remained high at about 40% for more than 20 years. One of the reasons for this is Reality Shock: RS, which refers to the stress caused by the gap between pre-employment expectations and the post-employment reality experienced by new workers. The purpose of this study was to academically elucidate the mechanism of RS among human service professionals and to contribute to countermeasures against it. Firstly, to explore the structure of the relationship between professionalism and workers' RS, an exploratory interview survey was conducted and analyzed by text mining and content analysis. The results showed that the expectation of professionalism influences RS as a pre-employment job expectation. Next, the expectations of professionalism were quantified and categorized, and the responses of a total of 282 human service work professionals, nurses, child care workers, and caregivers; were finalized for data analysis. The data were analyzed using exploratory factor analysis, confirmatory factor analysis, multiple regression analysis, and structural equation modeling techniques. The results revealed that self-control orientation and authority orientation by qualification had a direct positive significant impact on RS. On the other hand, interpersonal helping orientation and altruistic orientation were found to have a direct negative significant impact and an indirect positive significant impact on RS.; we were able to clarify the structure of work expectations that affect the RS of welfare professionals, which had not been clarified in previous studies. We also explained the limitations, practical implications, and directions for future research.

Keywords: human service professional, new hire turnover, SEM, reality shock

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Authors: Sohini Manna, Jong Woo Kim, Oleg Shpyrko, Eric E. Fullerton

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CVD techniques have emerged as a promising approach in the formation of a broad range of nanostructured materials. The realization of many practical applications will require efficient and economical synthesis techniques that preferably avoid the need for templates or costly single-crystal substrates and also afford process adaptability. Towards this end, we have developed a single-step route for the reduction-type synthesis of nanostructured Ni materials using a thermal CVD method. By tuning the CVD growth parameters, we can synthesize morphologically dissimilar nanostructures including single-crystal cubes and Au nanostructures which form atop untreated amorphous SiO2||Si substrates. An understanding of the new properties that emerge in these nanostructures materials and their relationship to function will lead to for a broad range of magnetostrictive devices as well as other catalysis, fuel cell, sensor, and battery applications based on high-surface-area transition-metal nanostructures. We use coherent X-ray diffraction imaging technique to obtain 3-D image and strain maps of individual nanocrystals. Coherent x-ray diffractive imaging (CXDI) is a technique that provides the overall shape of a nanostructure and the lattice distortion based on the combination of highly brilliant coherent x-ray sources and phase retrieval algorithm. We observe a fine interplay of reduction of surface energy vs internal stress, which plays an important role in the morphology of nano-crystals. The strain distribution is influenced by the metal-substrate interface and metal-air interface, which arise due to differences in their thermal expansion. We find the lattice strain at the surface of the octahedral gold nanocrystal agrees well with the predictions of the Young-Laplace equation quantitatively, but exhibits a discrepancy near the nanocrystal-substrate interface resulting from the interface. The strain in the bottom side of the Ni nanocube, which is contacted on the substrate surface is compressive. This is caused by dissimilar thermal expansion coefficients between Ni nanocube and Si substrate. Research at UCSD support by NSF DMR Award # 1411335.

Keywords: CVD, nanostructures, strain, CXRD

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Authors: Anita Paddy, Millicent Obodai, Lebbaeus Asamani

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The management of sickle cell disease requires a multidisciplinary team for better outcomes. Thus, literature on the application of the biopsychosocial model for the management and explanation of chronic pain in sickle cell disease (SCD) and other chronic diseases abound. However, there is limited research on the use of the biopsychosocial model, together with a spiritual component (biopsychosocial-spiritual model). The study investigated the extent to which healthcare providers utilized the biopsychosocial-spiritual model in the management of chronic pain to improve the quality of life (QoL) of patients with SCD. This study employed the descriptive survey design involving a consecutive sampling of 261 patients with SCD who were between the ages of 18 to 79 years and were accessing hematological services at the Clinical Genetics Department of the Korle Bu Teaching Hospital. These patients willingly consented to participate in the study by appending their signatures. The theory of integrated quality of life, the gate control theory of pain and the biopsychosocial(spiritual) model were tested. An instrument for the biopsychosocial-spiritual model was developed, with a basis from the literature reviewed, while the World Health Organisation Quality of Life BREF (WHOQoLBref) and the spirituality rating scale were adapted and used for data collection. Data were analyzed using descriptive statistics (means, standard deviations, frequencies, and percentages) and partial least square structural equation modeling. The study revealed that healthcare providers had a great leaning toward the biological domain of the model compared to the other domains. Hence, participants’ QoL was not fully improved as suggested by the biopsychosocial(spiritual) model. Again, the QoL and spirituality of patients with SCD were quite high. A significant negative impact of spirituality on QoL was also found. Finally, the biosocial domain of the biopsychosocial-spiritual model was the most significant predictor of QoL. It was recommended that policymakers train healthcare providers to integrate the psychosocial-spiritual component in health services. Also, education on SCD and its resultant impact from the domains of the model should be intensified while health practitioners consider utilizing these components fully in the management of the condition.

Keywords: biopsychosocial (spritual), sickle cell disease, quality of life, healthcare, accra

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Authors: Jun Ying Lin, Tzu Hsiang Yen, Cha'o Kuang Chen

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Nowadays, the great majority believe that there is great potentiality in hydrogen storage alloy storing hydrogen by physical and chemical absorption. However, the hydrogen storage alloy is limited by high operation temperature. Scientists find that adding transition elements can improve the properties of hydrogen storage alloy. In this research, outstanding improvements of kinetic and thermal properties are given by the addition of Palladium and Titanium hydride to Magnesium-based hydrogen storage alloy. Magnesium-based alloy is the main material, into which TiH2 / Pd are added separately. Following that, materials are milled by a Planetary Ball Miller at 650 rpm. TGA/DSC and PCT measure the capacity, spending time and temperature of abs/des-orption. Additionally, SEM and XRD analyze the structures and components of material. It is clearly shown that Pd is beneficial to kinetic properties. 2MgH2-0.1Pd has the highest capacity of all the alloys listed, approximately 5.5 wt%. Secondly, there are not any new Ti-related compounds found from XRD analysis. Thus, TiH2, considered as the catalyst, leads to the condition of 2MgH2-TiH2 and 2MgH2-TiH2-0.1Pd efficiently absorbing hydrogen in low temperature. 2MgH2-TiH2 can reach roughly 3.0 wt% in 82.4 minutes at 50°C and 8 minutes at 100°C, while2MgH2-TiH2-0.1Pd can reach 2.0 wt% in 400 minutes at 50°C and in 48 minutes at 100°C. The lowest temperature of 2MgH2-0.1Pd and 2MgH2-TiH2 is similar (320°C), otherwise the lowest temperature of 2MgH2-TiH2-0.1Pd decrease by 20°C. From XRD, it can be observed that PdTi2 and Pd3Ti are produced by mechanical alloying when adding Pd as well as TiH2 into MgH2. Due to the synergistic effects between Pd and TiH2, 2MgH2-TiH2-0.1Pd owns the lowest dehydrogenation temperature. Furthermore, the Pressure-Composition-Temperature (PCT) curve of 2MgH2-TiH2-0.1Pd is measured at different temperature, 370°C, 350°C, 320°C and 300°C separately. The plateau pressure is given form the PCT curves above. In accordance to different plateau pressures, enthalpy and entropy in the Van’t Hoff equation can be solved. In 2MgH2-TiH2-0.1Pd, the enthalpy is 74.9 KJ/mol and the entropy is 122.9 J/mol. Activation means that hydrogen storage alloy undergoes repeat abs/des-orpting processes. It plays an important role in the abs/des-orption. Activation shortens the abs/des-orption time because of the increase in surface area. From SEM, it is clear that the grain size and surface become smaller and rougher

Keywords: hydrogen storage materials, magnesium hydride, abs-/des-orption performance, Plateau pressure

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Authors: Eranga N. Somaratna, Pradeep Dharmadasa

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In the current competitive environment, the factors leading to organization success are not limited to the investment of capital, labor, and raw material, but in the ability of knowledge innovation from all the members of an organization. However, knowledge on its own cannot provide organizations with its promised benefits unless it is shared, as organizations are increasingly experiencing unsuccessful knowledge sharing efforts. In such a backdrop and due to the dearth of research in this area in the South Asian context, the study set forth to develop an understanding of the factors that influence knowledge-sharing behavior within an organizational framework, using widely accepted social psychology theories. The purpose of the article is to discover the determinants of knowledge-sharing intention and actual knowledge sharing behaviors of bank employees in Sri Lanka using an aggregate model. Knowledge sharing intentions are widely discussed in literature through the application of Ajzen’s Theory of planned behavior (TPB) and Theory of Social Capital (SCT) separately. Both the theories are rich to explain knowledge sharing intention of workers with limitations. The study, therefore, combines the TPB with SCT in developing its conceptual model. Data were collected through a self-administrated paper-based questionnaire of 199 bank managers from 6 public and private banks of Sri Lanka and analyzed the suggested research model using Structural Equation Modelling (SEM). The study supported six of the nine hypotheses, where Attitudes toward Knowledge Sharing Behavior, Perceived Behavioral Control, Trust, Anticipated Reciprocal Relationships and Actual Knowledge Sharing Behavior were supported while Organizational Climate, Sense of Self-Worth and Anticipated Extrinsic Rewards were not, in determining knowledge sharing intentions. Furthermore, the study investigated the effect of demographic factors of bankers (age, gender, position, education, and experiences) to the actual knowledge sharing behavior. However, findings should be confirmed using a larger sample, as well as through cross-sectional studies. The results highlight the need for theoreticians to combined TPB and SCT in understanding knowledge workers’ intentions and actual behavior; and for practitioners to focus on the perceptions and needs of the individual knowledge worker and the need to cultivate a culture of sharing knowledge in the organization for their mutual benefit.

Keywords: banks, employees behavior, knowledge management, knowledge sharing

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Authors: Joshua Adan Valdez, Shawn Gallaher

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Global climate change has impacted atmospheric temperatures contributing to rising sea levels, decreasing sea ice, and increased freshening of high latitude oceans. This freshening has contributed to increased stratification inhibiting local mixing and nutrient transport, modifying regional circulations in polar oceans. In recent years, the Western Arctic has seen an increase in freshwater volume at an average rate of 397+-116km3/year across the Beaufort Gyre. The majority of the freshwater volume resides in the Beaufort Gyre surface lens driven by anticyclonic wind forcing, sea ice melt, and Arctic river runoff, and is typically defined as water fresher than 34.8. The near-isothermal nature of Arctic seawater and non-linearities in the equation of state for near-freezing waters result in a salinity-driven pycnocline as opposed to the temperature-driven density structure seen in the lower latitudes. In this study, we investigate the relationship between freshwater content and dynamic ocean topography (DOT). In situ measurements of freshwater content are useful in providing information on the freshening rate of the Beaufort Gyre; however, their collection is costly and time-consuming. Utilizing NASA’s ICESat-2’s DOT remote sensing capabilities and Air Expendable CTD (AXCTD) data from the Seasonal Ice Zone Reconnaissance Surveys (SIZRS), a linear regression model between DOT and freshwater content is determined along the 150° west meridian. Freshwater content is calculated by integrating the volume of water between the surface and a depth with a reference salinity of ~34.8. Using this model, we compare interannual variability in freshwater content within the gyre, which could provide a future predictive capability of freshwater volume changes in the Beaufort-Chukchi Sea using non-in situ methods. Successful employment of the ICESat-2’s DOT approximation of freshwater content could potentially demonstrate the value of remote sensing tools to reduce reliance on field deployment platforms to characterize physical ocean properties.

Keywords: Cryosphere, remote sensing, Arctic oceanography, climate modeling, Ekman transport

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Authors: Gautier Viaud, Paul-Henry Cournède

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Plant growth models have been used extensively for the prediction of the phenotypic performance of plants. However, they remain most often calibrated for a given genotype and therefore do not take into account genotype by environment interactions. One way of achieving such an objective is to consider Bayesian hierarchical models. Three levels can be identified in such models: The first level describes how a given growth model describes the phenotype of the plant as a function of individual parameters, the second level describes how these individual parameters are distributed within a plant population, the third level corresponds to the attribution of priors on population parameters. Thanks to the Bayesian framework, choosing appropriate priors for the population parameters permits to derive analytical expressions for the full conditional distributions of these population parameters. As plant growth models are of a nonlinear nature, individual parameters cannot be sampled explicitly, and a Metropolis step must be performed. This allows for the use of a hybrid Gibbs--Metropolis sampler. A generic approach was devised for the implementation of both general state space models and estimation algorithms within a programming platform. It was designed using the Julia language, which combines an elegant syntax, metaprogramming capabilities and exhibits high efficiency. Results were obtained for Arabidopsis thaliana on both simulated and real data. An organ-scale Greenlab model for the latter is thus presented, where the surface areas of each individual leaf can be simulated. It is assumed that the error made on the measurement of leaf areas is proportional to the leaf area itself; multiplicative normal noises for the observations are therefore used. Real data were obtained via image analysis of zenithal images of Arabidopsis thaliana over a period of 21 days using a two-step segmentation and tracking algorithm which notably takes advantage of the Arabidopsis thaliana phyllotaxy. Since the model formulation is rather flexible, there is no need that the data for a single individual be available at all times, nor that the times at which data is available be the same for all the different individuals. This allows to discard data from image analysis when it is not considered reliable enough, thereby providing low-biased data in large quantity for leaf areas. The proposed model precisely reproduces the dynamics of Arabidopsis thaliana’s growth while accounting for the variability between genotypes. In addition to the estimation of the population parameters, the level of variability is an interesting indicator of the genotypic stability of model parameters. A promising perspective is to test whether some of the latter should be considered as fixed effects.

Keywords: bayesian, genotypic differentiation, hierarchical models, plant growth models

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Authors: María Magdalena Méndez-González, Miguel García Rocha, Carlos Manuel Yermo De la Cruz

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Calcium phosphate (Ca5(PO4)3(X)) is widely used in orthopedic applications and is widely used as powder and granules. However, their presence in bone is in the form of nanometric needles 60 nm in length with a non-stoichiometric phase of apatite contains CO3-2, Na+, OH-, F-, and other ions in a matrix of collagen fibers. The crystal size, morphology control and interaction with cells are essential for the development of nanotechnology. The structural results of calcium phosphate, synthesized by chemical precipitation with crystal size of 22.85 nm are presented in this paper. The calcium phosphate powders were analyzed by X-ray diffraction, energy dispersive spectroscopy (EDS), infrared spectroscopy and FT-IR transmission electron microscopy. Network parameters, atomic positions, the indexing of the planes and the calculation of FWHM (full width at half maximum) were obtained. The crystal size was also calculated using the Scherer equation d (hkl) = cλ/βcosѲ. Where c is a constant related to the shape of the crystal, the wavelength of the radiation used for a copper anode is 1.54060Å, Ѳ is the Bragg diffraction angle, and β is the width average peak height of greater intensity. Diffraction pattern corresponding to the calcium phosphate called hydroxyapatite phase of a hexagonal crystal system was obtained. It belongs to the space group P63m with lattice parameters a = 9.4394 Å and c = 6.8861 Å. The most intense peak is obtained 2Ѳ = 31.55 (FWHM = 0.4798), with a preferred orientation in 121. The intensity difference between the experimental data and the calculated values is attributable to the temperature at which the sintering was performed. The intensity of the highest peak is at angle 2Ѳ = 32.11. The structure of calcium phosphate obtained was a hexagonal configuration. The intensity changes in the peaks of the diffraction pattern, in the lattice parameters at the corners, indicating the possible presence of a dopant. That each calcium atom is surrounded by a tetrahedron of oxygen and hydrogen was observed by infrared spectra. The unit cell pattern corresponds to hydroxyapatite and transmission electron microscopic crystal morphology corresponding to the hexagonal phase with a preferential growth along the c-plane was obtained.

Keywords: structure, nanoparticles, calcium phosphate, metallurgical and materials engineering

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Authors: A. Rezaei, M. Huisman, W. Van Paepegem

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Atomic interactions in molecular systems are mainly studied by particle mechanics. Nevertheless, researches have also put on considerable effort to simulate them using continuum methods. In early 2000, simple equivalent finite element models have been developed to study the mechanical properties of carbon nanotubes and graphene in composite materials. Afterward, many researchers have employed similar structural simulation approaches to obtain mechanical properties of nanostructured materials, to simplify interface behavior of fiber-reinforced composites, and to simulate defects in carbon nanotubes or graphene sheets, etc. These structural approaches, however, are limited to small deformations due to complicated local rotational coordinates. This article proposes a method for the finite element simulation of molecular mechanics. For ease in addressing the approach, here it is called Structural Finite Element Molecular Modeling (SFEMM). SFEMM method improves the available structural approaches for large deformations, without using any rotational degrees of freedom. Moreover, the method simulates molecular conformation, which is a big advantage over the previous approaches. Technically, this method uses nonlinear multipoint constraints to simulate kinematics of the atomic multibody interactions. Only truss elements are employed, and the bond potentials are implemented through constitutive material models. Because the equilibrium bond- length, bond angles, and bond-torsion potential energies are intrinsic material parameters, the model is independent of initial strains or stresses. In this paper, the SFEMM method has been implemented in ABAQUS finite element software. The constraints and material behaviors are modeled through two Fortran subroutines. The method is verified for the bond-stretch, bond-angle and bond-torsion of carbon atoms. Furthermore, the capability of the method in the conformation simulation of molecular structures is demonstrated via a case study of a graphene sheet. Briefly, SFEMM builds up a framework that offers more flexible features over the conventional molecular finite element models, serving the structural relaxation modeling and large deformations without incorporating local rotational degrees of freedom. Potentially, the method is a big step towards comprehensive molecular modeling with finite element technique, and thereby concurrently coupling an atomistic domain to a solid continuum domain within a single finite element platform.

Keywords: finite element, large deformation, molecular mechanics, structural method

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Authors: Priyanka Agrawal, Janou Koskamp, Amir Raoof, Mariette Wolthers

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Calcite is the main mineral found in carbonate rocks, which form significant hydrocarbon reservoirs and subsurface repositories for CO2 sequestration. The injected CO2 mixes with the reservoir fluid and disturbs the geochemical equilibrium, triggering calcite dissolution. Different combinations of fluid chemistry and injection rate may therefore result in different evolution of porosity, permeability and dissolution patterns. To model the changes in porosity and permeability Kozeny-Carman equation K∝〖(∅)〗^n is used, where K is permeability and ∅ is porosity. The value of n is mostly based on experimental data or pore network models. In pore network models, this derivation is based on accuracy of relation used for conductivity and pore volume change. In fact, at a single pore scale, this relationship is the result of the pore shape development due to dissolution. We have prepared a new reactive transport model for a single pore which simulates the complex chemical reaction of carbonic-acid induced calcite dissolution and subsequent pore-geometry evolution at a single pore scale. We use COMSOL Multiphysics package 5.3 for the simulation. COMSOL utilizes the arbitary-Lagrangian Eulerian (ALE) method for the free-moving domain boundary. We examined the effect of flow rate on the evolution of single pore shape profiles due to calcite dissolution. We used three flow rates to cover diffusion dominated and advection-dominated transport regimes. The fluid in diffusion dominated flow (Pe number 0.037 and 0.37) becomes less reactive along the pore length and thus produced non-uniform pore shapes. However, for the advection-dominated flow (Pe number 3.75), the fast velocity of the fluid keeps the fluid relatively more reactive towards the end of the pore length, thus yielding uniform pore shape. Different pore shapes in terms of inlet opening vs overall pore opening will have an impact on the relation between changing volumes and conductivity. We have related the shape of pore with the Pe number which controls the transport regimes. For every Pe number, we have derived the relation between conductivity and porosity. These relations will be used in the pore network model to get the porosity and permeability variation.

Keywords: single pore, reactive transport, calcite system, moving boundary

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