Search results for: kinetic modelling

Authors: Alexander V. Spirov, David M. Holloway, Ekaterina M. Myasnikova

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Segmentation of the early Drosophila embryo results from the dynamic establishment of spatial gene expression patterns. Patterning occurs on an embryo geometry which is a 'deformed' prolate ellipsoid, with anteroposterior and dorsal-ventral major and minor axes, respectively. Patterning is largely independent along each axis, but some interaction can be seen in the 'bending' of the segmental expression stripes. This interaction is not well understood. In this report, we investigate how 3D geometrical features of the early embryo affect the segmental expression patterning. Specifically, we study the effect of geometry on formation of the Bicoid primary morphogenetic gradient. Our computational results demonstrate that embryos with a much longer ventral than dorsal surface ('bellied') can produce curved Bicoid concentration contours which could activate curved stripes in the downstream pair-rule segmentation genes. In addition, we show that having an extended source for Bicoid in the anterior of the embryo may be necessary for producing the observed exponential form of the Bicoid gradient along the anteroposterior axis.

Keywords: Drosophila embryo, bicoid morphogenetic gradient, exponential expression profile, expression surface form, segmentation genes, 3D modelling

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Authors: Darius Jakimavicius

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Artificial intelligence is the subject of intense debate in the international arena, identified both as a technological breakthrough and as a component of the strategic stability effect. Both the kinetic and non-kinetic development of AI and its application in the national strategies of the great powers may trigger a change in the security situation. Artificial intelligence is generally faster, more capable and more efficient than humans, and there is a temptation to transfer decision-making and control responsibilities to artificial intelligence. Artificial intelligence, which, once activated, can select and act on targets without further intervention by a human operator, blurs the boundary between human or robot (machine) warfare, or perhaps human and robot together. Artificial intelligence acts as a force multiplier that speeds up decision-making and reaction times on the battlefield. The role of humans is increasingly moving away from direct decision-making and away from command and control processes involving the use of force. It is worth noting that the autonomy and precision of AI systems make the process of strategic stability more complex. Deterrence theory is currently in a phase of development in which deterrence is undergoing further strain and crisis due to the complexity of the evolving models enabled by artificial intelligence. Based on the concept of strategic stability and deterrence theory, it is appropriate to develop further research on the development and impact of AI in order to assess AI from both a scientific and technical perspective: to capture a new niche in the scientific literature and academic terminology, to clarify the conditions for deterrence, and to identify the potential uses, impacts and possibly quantities of AI. The research problem is the impact of artificial intelligence developed by great powers on strategic stability. This thesis seeks to assess the impact of AI on strategic stability and deterrence principles, with human exclusion from the decision-making and control loop as a key axis. The interaction between AI and human actions and interests can determine fundamental changes in great powers' defense and deterrence, and the development and application of AI-based great powers strategies can lead to a change in strategic stability.

Keywords: artificial inteligence, strategic stability, deterrence theory, decision making loop

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Authors: Sangbaek Park, Seungju Lee, Soo-Won Chae

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Unstable shoes are known to strengthen lower extremity muscles and improve gait ability and to change the user’s gait pattern. The change in gait pattern affects human body enormously because the walking is repetitive and steady locomotion in daily life. It is possible to estimate the joint motion including joint moment, force and inertia effect using kinematic and kinetic analysis. However, the change of internal stress at the articular cartilage has not been possible to estimate. The purpose of this research is to evaluate the internal stress of human body during gait with unstable shoes. In this study, FE analysis was combined with motion capture experiment to obtain the boundary condition and loading condition during walking. Motion capture experiments were performed with a participant during walking with normal shoes and with unstable shoes. Inverse kinematics and inverse kinetic analysis was performed with OpenSim. The joint angle and muscle forces were estimated as results of inverse kinematics and kinetics analysis. A detailed finite element (FE) lower extremity model was constructed. The joint coordinate system was added to the FE model and the joint coordinate system was coincided with OpenSim model’s coordinate system. Finally, the joint angles at each phase of gait were used to transform the FE model’s posture according to actual posture from motion capture. The FE model was transformed into the postures of three major phases (1st peak of ground reaction force, mid stance and 2nd peak of ground reaction force). The direction and magnitude of muscle force were estimated by OpenSim and were applied to the FE model’s attachment point of each muscle. Then FE analysis was performed to compare the stress at knee cartilage during gait with normal shoes and unstable shoes.

Keywords: finite element analysis, gait analysis, human model, motion capture

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Authors: Mohamed Elhakeem, A. N. Thanos Papanicolaou, Christopher Wilson, Yi-Jia Chang

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In this study, a physically-based, modelling framework was developed to predict saturated hydraulic conductivity (KSAT) dynamics in the Clear Creek Watershed (CCW), Iowa. The modelling framework integrated selected pedotransfer functions and watershed models with geospatial tools. A number of pedotransfer functions and agricultural watershed models were examined to select the appropriate models that represent the study site conditions. Models selection was based on statistical measures of the models’ errors compared to the KSAT field measurements conducted in the CCW under different soil, climate and land use conditions. The study has shown that the predictions of the combined pedotransfer function of Rosetta and the Water Erosion Prediction Project (WEPP) provided the best agreement to the measured KSAT values in the CCW compared to the other tested models. Therefore, Rosetta and WEPP were integrated with the Geographic Information System (GIS) tools for visualization of the data in forms of geospatial maps and prediction of KSAT variability in CCW due to the seasonal changes in climate and land use activities.

Keywords: saturated hydraulic conductivity, pedotransfer functions, watershed models, geospatial tools

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Authors: Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Lidija Jevrić, Evgenija Djurendić, Jovana Ajduković

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In the present study, the molecular modeling of a series of 24 17-picolyl and 17-picolinylidene androstane derivatives whit significant anticancer activity was carried out. Modelling of studied compounds was performed by CS ChemBioDraw Ultra v12.0 program for drawing 2D molecular structures and CS ChemBio3D Ultra v12.0 for 3D molecular modelling. The obtained 3D structures were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. Full geometry optimization was done by the Austin Model 1 (AM1) until the root mean square (RMS) gradient reached a value smaller than 0.0001 kcal/Åmol using Molecular Orbital Package (MOPAC) program. The obtained physicochemical, lipophilicity and topological descriptors were used for analysis of molecular similarities and dissimilarities applying suitable chemometric methods (principal component analysis and cluster analysis). These results are the part of the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina and CMST COST Action CM1306.

Keywords: androstane derivatives, anticancer activity, chemometrics, molecular descriptors

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Authors: Leo Laine, Morgan Johansson

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To meet the civilizations future needs for safe living and low environmental footprint, the engineers designing the complex systems of tomorrow will need efficient ways to model and optimize these systems for their intended purpose. For example, a civil defence shelter and its subsystem components needs to withstand, e.g. airblast and ground shock from decided design level explosion which detonates with a certain distance from the structure. In addition, the complex civil defence shelter needs to have functioning air filter systems to protect from toxic gases and provide clean air, clean water, heat, and electricity needs to also be available through shock and vibration safe fixtures and connections. Similar complex building systems can be found in any concentrated living or office area. In this paper, the authors use a multidomain modelling language called Modelica to model a concrete wall as a single degree of freedom (SDOF) system with elastoplastic properties with the implemented option of plastic hardening. The elastoplastic model was developed and implemented in the open source tool OpenModelica. The simulation model was tested on the case with a transient equivalent reflected pressure time history representing an airblast from 100 kg TNT detonating 15 meters from the wall. The concrete wall is approximately regarded as a concrete strip of 1.0 m width. This load represents a realistic threat on any building in a city like area. The OpenModelica model results were compared with an Excel implementation of a SDOF model with an elastic-plastic spring using simple fixed timestep central difference solver. The structural displacement results agreed very well with each other when it comes to plastic displacement magnitude, elastic oscillation displacement, and response times.

Keywords: airblast from explosives, elastoplastic spring model, Modelica modelling language, SDOF, structural response of concrete structure

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Authors: Swati Tomar, Sunil Kumar Gupta

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Anammox is a promising and cost effective alternative to conventional treatment systems that facilitates direct oxidation of ammonium nitrogen under anaerobic conditions with nitrite as an electron acceptor without addition of any external carbon sources. The present study investigates the process kinetics of laboratory scale anammox hybrid reactor (AHR) which combines the dual advantages of attached and suspended growth. The performance & behaviour of AHR was studied under varying hydraulic retention time (HRTs) and nitrogen loading rate (NLRs). The experimental unit consisted of 4 numbers of 5L capacity anammox hybrid reactor inoculated with mixed seed culture containing anoxic and activated sludge. Pseudo steady state (PSS) ammonium and nitrite removal efficiencies of 90.6% and 95.6%, respectively, were achieved during acclimation phase. After establishment of PSS, the performance of AHR was monitored at seven different HRTs of 3.0, 2.5, 2.0, 1.5, 1.0, 0.5 and 0.25 d with increasing NLR from 0.4 to 4.8 kg N/m3d. The results showed that with increase in NLR and decrease in HRT (3.0 to 0.25 d), AHR registered appreciable decline in nitrogen removal efficiency from 92.9% to 67.4 %, respectively. The HRT of 2.0 d was considered optimal to achieve substantial nitrogen removal of 89%, because on further decrease in HRT below 1.5 days, remarkable decline in the values of nitrogen removal efficiency were observed. Analysis of data indicated that attached growth system contributes an additional 15.4 % ammonium removal and reduced the sludge washout rate (additional 29% reduction). This enhanced performance may be attributed to 25% increase in sludge retention time due to the attached growth media. Three kinetic models, namely, first order, Monod and Modified Stover-Kincannon model were applied to assess the substrate removal kinetics of nitrogen removal in AHR. Validation of the models were carried out by comparing experimental set of data with the predicted values obtained from the respective models. For substrate removal kinetics, model validation revealed that Modified Stover-Kincannon is most precise (R2=0.943) and can be suitably applied to predict the kinetics of nitrogen removal in AHR. Lawrence and McCarty model described the kinetics of bacterial growth. The predicted value of yield coefficient and decay constant were in line with the experimentally observed values.

Keywords: anammox, kinetics, modelling, nitrogen removal, sludge wash out rate, AHR

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Authors: Lucky Malise, Hilary Rutto, Tumisang Seodigeng

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Heavy metal contamination in waste water is a very serious issue affecting a lot of industrialized countries due to the health and environmental impact of these heavy metals on human life and the ecosystem. Adsorption using activated carbon is the most promising method for the removal of heavy metals from waste water but commercial activated carbon is expensive which gives rise to the need for alternatively activated carbon derived from cheap precursors, agricultural wastes, or byproducts from other processes. In this study activated bio-carbon derived from the carbonaceous material obtained from the pyrolysis of Marula nut shells was chemically activated and used as an adsorbent for the removal of lead (II) and copper (II) ions from aqueous solution. The surface morphology and chemistry of the adsorbent before and after chemical activation with zinc chloride impregnation were studied using SEM and FTIR analysis respectively and the results obtained indicate that chemical activation with zinc chloride improves the surface morphology of the adsorbent and enhances the intensity of the surface oxygen complexes on the surface of the adsorbent. The effect of process parameters such as adsorbent dosage, pH value of the solution, initial metal concentration, contact time, and temperature on the adsorption of lead (II) and copper (II) ions onto Marula nut activated carbon were investigated, and their optimum operating conditions were also determined. The experimental data was fitted to both the Langmuir and Freundlich isotherm models, and the data fitted best on the Freundlich isotherm model for both metal ions. The adsorption kinetics were also evaluated, and the experimental data fitted the pseudo-first order kinetic model better than the pseudo second-order kinetic model. The adsorption thermodynamics were also studied and the results indicate that the adsorption of lead and copper ions is spontaneous and exothermic in nature, feasible, and also involves a dissociative mechanism in the temperature range of 25-45 °C.

Keywords: adsorption, isotherms, kinetics, marula nut shells activated carbon, thermodynamics

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Authors: B. Umaru Mohammed, Faris A. Al-Maziad, Mohammad Y. Numan

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One of the most important factors affecting the energy performance within a building is a carefully and efficiently designed facade. The primary aim of this research was to identify and present the potentiality of utilising Double-Skin Facade (DSF) construction and critically examine its effect on the energy consumption of an office building located within a maritime desert climate as to the conventional single-skin curtain wall system. A comparative analysis of the effect on the overall energy consumption within an office building was investigated in which a combination of various Double-Skin Facade configurations, systems, and cavity depths, glazing types and orientations were utilised. A computer dynamic modelling was utilised in order to ensure accurate calculations and efficient simulations of the various DSF systems due to the complex nature of the various functions within the Facade cavity. Through the use of the dynamic thermal modelling simulations, the best cavity size glazed type and orientation were determined to lead to a detailed analysis of the efficiency of each respective combination of Double-Skin Facade construction. As such the optimal facade combination for use within an office building located in a maritime desert climate was identified. Results demonstrated that a multi-story Facade, depending on its configuration, save up to 5% on annual cooling loads respect to a Corridor Facade and while vented can save unto 12% when compared to the single skin façade, on annual cooling load in the maritime desert climate. The selected configuration of the DSF from SSF saves an overall annual cooling load of 32%.A comparative analysis of the effect on the overall energy consumption within an office building was investigated in which a combination of various Double-Skin Facade configurations, systems, and cavity depths, glazing types and orientations were utilized. A computer dynamic modelling was utilized in order to ensure accurate calculations and efficient simulations of the various DSF systems due to the complex nature of the various functions within the Facade cavity. Through the use of the dynamic thermal modelling simulations, the best cavity size glazed type and orientation were determined to lead to a detailed analysis of the efficiency of each respective combination of Double-Skin Facade construction. As such the optimal facade combination for use within an office building located in a maritime desert climate was identified. Results demonstrated that a multi-story Facade, depending on its configuration, save up to 5% on annual cooling loads respect to a Corridor Facade and while vented can save unto 12% when compared to the single skin facade, on annual cooling load in the maritime desert climate. The selected configuration of the DSF from SSF saves an overall annual cooling load of 32%.

Keywords: computer dynamics modelling, comparative analysis, energy computation, double skin facade, single skin curtain wall, maritime desert climate

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Authors: Monika Rawat, Rahul Kumar

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Input output Buffer Information Specification (IBIS) models are used for describing the analog behavior of the Input Output (I/O) buffers of a digital device. They are widely used to perform signal integrity analysis. Advantages of using IBIS models include simple structure, IP protection and fast simulation time with reasonable accuracy. As design complexity of driver and receiver increases, capturing exact behavior from transistor level model into IBIS model becomes an essential task to achieve better accuracy. In this paper, an improvement in existing methodology of generating IBIS model for complex I/O interfaces such as Inter-Integrated Circuit (I2C) and Low Voltage Differential Signaling (LVDS) is proposed. Furthermore, the accuracy and computational performance of standard method and proposed approach with respect to SPICE are presented. The investigations will be useful to further improve the accuracy of IBIS models and to enhance their wider acceptance.

Keywords: IBIS, signal integrity, open-drain buffer, low voltage differential signaling, behavior modelling, transient simulation

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Authors: Urbánek Jiří J., Krahulec Josef, Urbánek Jiří F., Johanidesová Jitka

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These Computational assistance for the research and modelling of critical infrastructure subjects continuity deal with this paper. It enables us the using of prevailing operation system MS Office (SmartArt...) for mathematical models, using DYVELOP (Dynamic Vector Logistics of Processes) method. It serves for crisis situations investigation and modelling within the organizations of critical infrastructure. In the first part of the paper, it will be introduced entities, operators and actors of DYVELOP method. It uses just three operators of Boolean algebra and four types of the entities: the Environments, the Process Systems, the Cases and the Controlling. The Process Systems (PrS) have five “brothers”: Management PrS, Transformation PrS, Logistic PrS, Event PrS and Operation PrS. The Cases have three “sisters”: Process Cell Case, Use Case and Activity Case. They all need for the controlling of their functions special Ctrl actors, except ENV – it can do without Ctrl. Model´s maps are named the Blazons and they are able mathematically - graphically express the relationships among entities, actors and processes. In the second part of this paper, the rich blazons of DYVELOP method will be used for the discovering and modelling of the cycling cases and their phases. The blazons need live PowerPoint presentation for better comprehension of this paper mission. The crisis management of energetic crisis infrastructure organization is obliged to use the cycles for successful coping of crisis situations. Several times cycling of these cases is a necessary condition for the encompassment of the both the emergency event and the mitigation of organization´s damages. Uninterrupted and continuous cycling process bring for crisis management fruitfulness and it is a good indicator and controlling actor of organizational continuity and its sustainable development advanced possibilities. The research reliable rules are derived for the safety and reliable continuity of energetic critical infrastructure organization in the crisis situation.

Keywords: blazons, computational assistance, DYVELOP method, critical infrastructure

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Authors: Yunus Onur Yildiz, Mesut Kirca

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In this study, mechanical properties of a nanoporous metal coated with a different metallic material are studied through a new atomistic modelling technique and molecular dynamics (MD) simulations. This new atomistic modelling technique is based on the Voronoi tessellation method for the purpose of geometric representation of the ligaments. With the proposed technique, atomistic models of nanoporous metals which have randomly oriented ligaments with non-uniform mass distribution along the ligament axis can be generated by enabling researchers to control both ligament length and diameter. Furthermore, by the utilization of this technique, atomistic models of coated nanoporous materials can be numerically obtained for further mechanical or thermal characterization. In general, this study consists of two stages. At the first stage, we use algorithms developed for generating atomic coordinates of the coated nanoporous material. In this regard, coordinates of randomly distributed points are determined in a controlled way to be employed in the establishment of the Voronoi tessellation, which results in randomly oriented and intersected line segments. Then, line segment representation of the Voronoi tessellation is transformed to atomic structure by a special process. This special process includes generation of non-uniform volumetric core region in which atoms can be generated based on a specific crystal structure. As an extension, this technique can be used for coating of nanoporous structures by creating another volumetric region encapsulating the core region in which atoms for the coating material are generated. The ultimate goal of the study at this stage is to generate atomic coordinates that can be employed in the MD simulations of randomly organized coated nanoporous structures. At the second stage of the study, mechanical behavior of the coated nanoporous models is investigated by examining deformation mechanisms through MD simulations. In this way, the effect of coating on the mechanical behavior of the selected material couple is investigated.

Keywords: atomistic modelling, molecular dynamic, nanoporous metals, voronoi tessellation

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Authors: Pavel Shcherban, Vlad Golovanov

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Nowadays, the depletion of hydrocarbon deposits on the land of the Kaliningrad region leads to active geological exploration and development of oil and natural gas reserves in the southeastern part of the Baltic Sea. LLC 'Lukoil-Kaliningradmorneft' implements a comprehensive program for the development of the region's shelf in 2014-2023. Due to heterogeneity of reservoir rocks in various open fields, as well as with ambiguous conclusions on the contours of deposits, additional geological prospecting and refinement of the recoverable oil reserves are carried out. The key element is use of an effective technique of computer stock modeling at the first stage of processing of the received data. The following step uses information for the cluster analysis, which makes it possible to optimize the field development approaches. The article analyzes the effectiveness of various methods for reserves' calculation and computer modelling methods of the offshore hydrocarbon fields. Cluster analysis allows to measure influence of the obtained data on the development of a technical and economic model for mining deposits. The relationship between the accuracy of the calculation of recoverable reserves and the need of modernization of existing mining infrastructure, as well as the optimization of the scheme of opening and development of oil deposits, is observed.

Keywords: cluster analysis, computer modelling of deposits, correction of the feasibility study, offshore hydrocarbon fields

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Authors: Congping Lin

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Intracellular transport in fungi has a number of important roles in, e.g., filamentous fungal growth and cellular metabolism. Two basic mechanisms for intracellular transport are motor-driven trafficking along microtubules (MTs) and diffusion. Mathematical modelling has been actively developed to understand such intracellular transport and provide unique insight into cellular complexity. Based on live-cell imaging data in Ustilago hyphal cells, probabilistic models have been developed to study mechanism underlying spatial organization of molecular motors and organelles. In particular, anther mechanism - stochastic motility of dynein motors along MTs has been found to contribute to half of its accumulation at hyphal tip in order to support early endosome (EE) recycling. The EE trafficking not only facilitates the directed motion of peroxisomes but also enhances their diffusive motion. Considering the importance of spatial organization of early endosomes in supporting peroxisome movement, computational and experimental approaches have been combined to a whole-cell level. Results from this interdisciplinary study promise insights into requirements for other membrane trafficking systems (e.g., in neurons), but also may inform future 'synthetic biology' studies.

Keywords: intracellular transport, stochastic process, molecular motors, spatial organization

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Authors: Olivia A. Wilson, Hannah E. Power, Murray Kendall

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Sydney Harbour is an iconic location with a dense population and low-lying development. On the east coast of Australia, facing the Pacific Ocean, it is exposed to several tsunamigenic trenches. This paper presents a component of the most detailed assessment of the potential for earthquake-generated tsunami impact on Sydney Harbour to date. Models in this study use dynamic tides to account for tide-tsunami interaction. Sydney Harbour’s tidal range is 1.5 m, and the spring tides from January 2015 that are used in the modelling for this study are close to the full tidal range. The tsunami wave trains modelled include hypothetical tsunami generated from earthquakes of magnitude 7.5, 8.0, 8.5, and 9.0 M_W from the Puysegur and New Hebrides trenches as well as representations of the historical 1960 Chilean and 2011 Tohoku events. All wave trains are modelled for the peak wave to coincide with both a low tide and a high tide. A single wave train, representing a 9.0 M_W earthquake at the Puysegur trench, is modelled for peak waves to coincide with every hour across a 12-hour tidal phase. Using the hydrodynamic model ANUGA, results are compared according to the impact parameters of inundation area, depth variation and current speeds. Results show that both maximum inundation area and depth variation are tide dependent. Maximum inundation area increases when coincident with a higher tide, however, hazardous inundation is only observed for the larger waves modelled: NH90high and P90high. The maximum and minimum depths are deeper on higher tides and shallower on lower tides. The difference between maximum and minimum depths varies across different tidal phases although the differences are slight. Maximum current speeds are shown to be a significant hazard for Sydney Harbour; however, they do not show consistent patterns according to tide-tsunami phasing. The maximum current speed hazard is shown to be greater in specific locations such as Spit Bridge, a narrow channel with extensive marine infrastructure. The results presented for Sydney Harbour are novel, and the conclusions are consistent with previous modelling efforts in the greater area. It is shown that tide must be a consideration for both tsunami modelling and emergency management planning. Modelling with peak tsunami waves coinciding with a high tide would be a conservative approach; however, it must be considered that maximum current speeds may be higher on other tides.

Keywords: emergency management, sydney, tide-tsunami interaction, tsunami impact

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Authors: Shrawan Baghel, Helen Cathcart, Biall J. O'Reilly

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Amorphous drug formulations have great potential to enhance solubility and thus bioavailability of BCS class II drugs. However, the higher free energy and molecular mobility of the amorphous form lowers the activation energy barrier for crystallization and thermodynamically drives it towards the crystalline state which makes them unstable. Accurate determination of the crystallization tendency/kinetics is the key to the successful design and development of such systems. In this study, dipyridamole (DPM) and cinnarizine (CNZ) has been selected as model compounds. Thermodynamic fragility (m_T) is measured from the heat capacity change at the glass transition temperature (Tg) whereas dynamic fragility (m_D) is evaluated using methods based on extrapolation of configurational entropy to zero 〖(m〗_(D_CE )), and heating rate dependence of Tg 〖(m〗_(D_Tg)). The mean relaxation time of amorphous drugs was calculated from Vogel-Tammann-Fulcher (VTF) equation. Furthermore, the correlation between fragility and glass forming ability (GFA) of model drugs has been established and the relevance of these parameters to crystallization of amorphous drugs is also assessed. Moreover, the crystallization kinetics of model drugs under isothermal conditions has been studied using Johnson-Mehl-Avrami (JMA) approach to determine the Avrami constant ‘n’ which provides an insight into the mechanism of crystallization. To further probe into the crystallization mechanism, the non-isothermal crystallization kinetics of model systems was also analysed by statistically fitting the crystallization data to 15 different kinetic models and the relevance of model-free kinetic approach has been established. In addition, the crystallization mechanism for DPM and CNZ at each extent of transformation has been predicted. The calculated fragility, glass forming ability (GFA) and crystallization kinetics is found to be in good correlation with the stability prediction of amorphous solid dispersions. Thus, this research work involves a multidisciplinary approach to establish fragility, GFA and crystallization kinetics as stability predictors for amorphous drug formulations.

Keywords: amorphous, fragility, glass forming ability, molecular mobility, mean relaxation time, crystallization kinetics, stability

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Authors: Eric Dede, Marcus Tindall, John W. Cherrie, Steve Hankin, Christopher Collins

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Current exposure models used in contaminated land risk assessment are highly conservative. Use of these models may lead to over-estimation of actual exposures, possibly resulting in negative financial implications due to un-necessary remediation. Thus, we are carrying out a study seeking to improve our understanding of human exposure to selected toxic elements in soil: arsenic (As), cadmium (Cd), chromium (Cr), nickel (Ni), and lead (Pb) resulting from allotment land-use. The study employs biomonitoring and physiologically-based pharmacokinetic (PBPK) modelling to quantify human exposure to these elements. We recruited 37 allotment users (adults > 18 years old) in Scotland, UK, to participate in the study. Concentrations of the elements (and their bioaccessibility) were measured in allotment samples (soil and allotment produce). Amount of produce consumed by the participants and participants’ biological samples (urine and blood) were collected for up to 12 consecutive months. Ethical approval was granted by the University of Reading Research Ethics Committee. PBPK models (coded in MATLAB) were used to estimate the distribution and accumulation of the elements in key body compartments, thus indicating the internal body burden. Simulating low element intake (based on estimated ‘doses’ from produce consumption records), predictive models suggested that detection of these elements in urine and blood was possible within a given period of time following exposure. This information was used in planning biomonitoring, and is currently being used in the interpretation of test results from biological samples. Evaluation of the models is being carried out using biomonitoring data, by comparing model predicted concentrations and measured biomarker concentrations. The PBPK models will be used to generate bioavailability values, which could be incorporated in contaminated land exposure models. Thus, the findings from this study will promote a more sustainable approach to contaminated land management.

Keywords: biomonitoring, exposure, PBPK modelling, toxic elements

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Authors: Mohammed Seyam, Faridah Othman, Ahmed El-Shafie

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The early warning of high stream flow events (HSF) and floods is an important aspect in the management of surface water and rivers systems. This process can be performed using either process-based models or data driven-based models such as artificial intelligence (AI) techniques. The main goal of this study is to develop efficient AI-based model for predicting the real-time hourly stream flow (Q) and apply it as early warning tool of HSF and floods in the downstream area of the Selangor River basin, taken here as a paradigm of humid tropical rivers in Southeast Asia. The performance of AI-based models has been improved through the integration of the lag time (Lt) estimation in the modelling process. A total of 8753 patterns of Q, water level, and rainfall hourly records representing one-year period (2011) were utilized in the modelling process. Six hydrological scenarios have been arranged through hypothetical cases of input variables to investigate how the changes in RF intensity in upstream stations can lead formation of floods. The initial SF was changed for each scenario in order to include wide range of hydrological situations in this study. The performance evaluation of the developed AI-based model shows that high correlation coefficient (R) between the observed and predicted Q is achieved. The AI-based model has been successfully employed in early warning throughout the advance detection of the hydrological conditions that could lead to formations of floods and HSF, where represented by three levels of severity (i.e., alert, warning, and danger). Based on the results of the scenarios, reaching the danger level in the downstream area required high RF intensity in at least two upstream areas. According to results of applications, it can be concluded that AI-based models are beneficial tools to the local authorities for flood control and awareness.

Keywords: floods, stream flow, hydrological modelling, hydrology, artificial intelligence

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Authors: F. F. Zahra, E. G. Touria, Y. Samia, M. Ahmed, H. Hasna, B. M. Latifa

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The presence of radioactive contaminants in wastewater poses a significant environmental and health risk, necessitating effective treatment solutions. This study investigates the optimization of chitosan-Argan nutshell beads for the removal of radioactive elements from wastewater, utilizing Response Surface Methodology (RSM) to enhance the treatment efficiency. Chitosan, known for its biocompatibility and adsorption properties, was combined with Argan nutshell powder to form composite beads. These beads were then evaluated for their capacity to remove radioactive contaminants from synthetic wastewater. The Box-Behnken design (BBD) under RSM was employed to analyze the influence of key operational parameters, including initial contaminant concentration, pH, bead dosage, and contact time, on the removal efficiency. Experimental results indicated that all tested parameters significantly affected the removal efficiency, with initial contaminant concentration and pH showing the most substantial impact. The optimized conditions, as determined by RSM, were found to be an initial contaminant concentration of 50 mg/L, a pH of 6, a bead dosage of 0.5 g/L, and a contact time of 120 minutes. Under these conditions, the removal efficiency reached up to 95%, demonstrating the potential of chitosan-Argan nutshell beads as a viable solution for radioactive wastewater treatment. Furthermore, the adsorption process was characterized by fitting the experimental data to various isotherm and kinetic models. The adsorption isotherms conformed well to the Langmuir model, indicating monolayer adsorption, while the kinetic data were best described by the pseudo-second-order model, suggesting chemisorption as the primary mechanism. This study highlights the efficacy of chitosan-Argan nutshell beads in removing radioactive contaminants from wastewater and underscores the importance of optimizing treatment parameters using RSM. The findings provide a foundation for developing cost-effective and environmentally friendly treatment technologies for radioactive wastewater.

Keywords: adsorption, argan nutshell, beads, chitosan, mechanism, optimization, radioactive wastewater, response surface methodology

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Authors: Tofigh Hamidavi, Sepehr Abrishami, Pasquale Ponterosso, David Begg

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Structural design and analysis is an important and time-consuming process, particularly at the conceptual design stage. Decisions made at this stage can have an enormous effect on the entire project, as it becomes ever costlier and more difficult to alter the choices made early on in the construction process. Hence, optimisation of the early stages of structural design can provide important efficiencies in terms of cost and time. This paper suggests a structural design optimisation (SDO) framework in which Genetic Algorithms (GAs) may be used to semi-automate the production and optimisation of early structural design alternatives. This framework has the potential to leverage conceptual structural design innovation in Architecture, Engineering and Construction (AEC) projects. Moreover, this framework improves the collaboration between the architectural stage and the structural stage. It will be shown that this SDO framework can make this achievable by generating the structural model based on the extracted data from the architectural model. At the moment, the proposed SDO framework is in the process of validation, involving the distribution of an online questionnaire among structural engineers in the UK.

Keywords: building information, modelling, BIM, genetic algorithm, GA, architecture-engineering-construction, AEC, optimisation, structure, design, population, generation, selection, mutation, crossover, offspring

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Authors: Bojana Horvat, Barbara Karleusa, Goran Volf, Nevenka Ozanic, Ivica Kisic

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Forest fire is a major threat in many regions in Croatia, especially in coastal areas. Although they are often caused by natural processes, the most common cause is the human factor, intentional or unintentional. Forest fires drastically transform landscapes and influence natural processes. The main goal of the presented research is to analyse and quantify the impact of the forest fire on hydrological processes and propose the model that best describes changes in hydrological patterns in the analysed catchments. Keeping in mind the spatial component of the processes, geospatial analysis is performed to gain better insight into the spatial variability of the hydrological response to disastrous events. In that respect, two catchments that experienced severe forest fire were delineated, and various hydrological and meteorological data were collected both attribute and spatial. The major drawback is certainly the lack of hydrological data, common in small torrential karstic streams; hence modelling results should be validated with the data collected in the catchment that has similar characteristics and established hydrological monitoring. The event chosen for the modelling is the forest fire that occurred in July 2019 and burned nearly 10% of the analysed area. Surface (land use/land cover) conditions before and after the event were derived from the two Sentinel-2 images. The mapping of the burnt area is based on a comparison of the Normalized Burn Index (NBR) computed from both images. To estimate and compare hydrological behaviour before and after the event, curve number (CN) values are assigned to the land use/land cover classes derived from the satellite images. Hydrological modelling resulted in surface runoff generation and hence prediction of hydrological responses in the catchments to a forest fire event. The research was supported by the Croatian Science Foundation through the project 'Influence of Open Fires on Water and Soil Quality' (IP-2018-01-1645).

Keywords: Croatia, forest fire, geospatial analysis, hydrological response

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Authors: Omar Qaftan

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Earthquakes can cause tremendous loss of human life and can result in severe damage to a several of civil engineering structures especially the tall buildings. The response of a multistory structure subjected to earthquake loading is a complex task, and it requires to be studied by physical and numerical modelling. For many circumstances, the scale models on shaking table may be a more economical option than the similar full-scale tests. A shaking table apparatus is a powerful tool that offers a possibility of understanding the actual behaviour of structural systems under earthquake loading. It is required to use a set of scaling relations to predict the behaviour of the full-scale structure. Selecting the scale factors is the most important steps in the simulation of the prototype into the scaled model. In this paper, the principles of scaling modelling procedure are explained in details, and the simulation of scaled multi-storey concrete structure for dynamic studies is investigated. A procedure for a complete dynamic simulation analysis is investigated experimentally and numerically with a scale factor of 1/50. The frequency domain accounting and lateral displacement for both numerical and experimental scaled models are determined. The procedure allows accounting for the actual dynamic behave of actual size porotype structure and scaled model. The procedure is adapted to determine the effects of the tall multi-storey structure on a raft foundation. Four generated accelerograms were used as inputs for the time history motions which are in complying with EC8. The output results of experimental works expressed regarding displacements and accelerations are compared with those obtained from a conventional fixed-base numerical model. Four-time history was applied in both experimental and numerical models, and they concluded that the experimental has an acceptable output accuracy in compare with the numerical model output. Therefore this modelling methodology is valid and qualified for different shaking table experiments tests.

Keywords: structure, raft, soil, interaction

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Authors: Victoria Goodall, Paul Fatti, Norman Owen-Smith

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Hidden Markov Models have become popular for the analysis of animal tracking data. These models are being used to model the movements of a variety of species in many areas around the world. A common assumption of the model is that the observations need to have regular time steps. In many ecological studies, this will not be the case. The objective of the research is to modify the movement model to allow for irregularly spaced locations and investigate the effect on the inferences which can be made about the latent states. A modification of the likelihood function to allow for these irregular spaced locations is investigated, without using interpolation or averaging the movement rate. The suitability of the modification is investigated using GPS tracking data for lion (Panthera leo) in South Africa, with many observations obtained during the night, and few observations during the day. Many nocturnal predator tracking studies are set up in this way, to obtain many locations at night when the animal is most active and is difficult to observe. Few observations are obtained during the day, when the animal is expected to rest and is potentially easier to observe. Modifying the likelihood function allows the popular Hidden Markov Model framework to be used to model these irregular spaced locations, making use of all the observed data.

Keywords: hidden Markov Models, irregular observations, animal movement modelling, nocturnal predator

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Authors: Jiun-Horng Tsai, Shi-Jie, Nieh

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Fine particulate matter (PM₂.₅) has become an important issue all over the world over the last decade. Annual mean PM₂.₅ concentration has been over the ambient air quality standard of PM₂.₅ (annual average concentration as 15μg/m³) which adapted by Taiwan Environmental Protection Administration (TEPA). TEPA, therefore, has developed a number of air pollution control measures to improve the ambient concentration by reducing the emissions of primary fine particulate matter and the precursors of secondary PM₂.₅. This study investigated the potential improvement of ambient PM₂.₅ concentration by the TEPA program and the other scenario for further emission reduction on various sources. Four scenarios had been evaluated in this study, including a basic case and three reduction scenarios (A to C). The ambient PM₂.₅ concentration was evaluated by Community Multi-scale Air Quality modelling system (CMAQ) ver. 4.7.1 along with the Weather Research and Forecasting Model (WRF) ver. 3.4.1. The grid resolutions in the modelling work are 81 km × 81 km for domain 1 (covers East Asia), 27 km × 27 km for domain 2 (covers Southeast China and Taiwan), and 9 km × 9 km for domain 3 (covers Taiwan). The result of PM₂.₅ concentration simulation in different regions of Taiwan shows that the annual average concentration of basic case is 24.9 μg/m³, and are 22.6, 18.8, and 11.3 μg/m³, respectively, for scenarios A to C. The annual average concentration of PM₂.₅ would be reduced by 9-55 % for those control scenarios. The result of scenario C (the emissions of precursors reduce to allowance levels) could improve effectively the airborne PM₂.₅ concentration to attain the air quality standard. According to the results of unit precursor reduction contribution, the allowance emissions of PM₂.₅, SOₓ, and NOₓ are 16.8, 39, and 62 thousand tons per year, respectively. In the Kao-Ping air basin, the priority for reducing precursor emissions is PM₂.₅ > NOₓ > SOₓ, whereas the priority for reducing precursor emissions is PM₂.₅ > SOₓ > NOₓ in others area. The result indicates that the target pollutants that need to be reduced in different air basin are different, and the control measures need to be adapted to local conditions.

Keywords: airborne PM₂.₅, community multi-scale air quality modelling system, control measures, weather research and forecasting model

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Authors: Wassana Naiyapo, Atichat Sangtong

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The processes in software development by Object Oriented methodology have many stages those take time and high cost. The inconceivable error in system analysis process will affect to the design and the implementation process. The unexpected output causes the reason why we need to revise the previous process. The more rollback of each process takes more expense and delayed time. Therefore, the good test process from the early phase, the implemented software is efficient, reliable and also meet the user’s requirement. Unified Modelling Language (UML) is the tool which uses symbols to describe the work process in Object Oriented Analysis (OOA). This paper presents the approach for automatically generated UML use case diagram and test cases. UML use case diagram is generated from the event table and test cases are generated from use case specifications and Graphic User Interfaces (GUI). Test cases are derived from the Classification Tree Method (CTM) that classify data to a node present in the hierarchy structure. Moreover, this paper refers to the program that generates use case diagram and test cases. As the result, it can reduce work time and increase efficiency work.

Keywords: classification tree method, test case, UML use case diagram, use case specification

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Authors: Mohammed Salahat, Steve Wade

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This paper presents and compares the SSDDD “Systematic Soft Domain Driven Design Framework” to DDD “Domain Driven Design Framework” as a soft system approach of information systems development. The framework use SSM as a guiding methodology within which we have embedded a sequence of design tasks based on the UML leading to the implementation of a software system using the Naked Objects framework. This framework has been used in action research projects that have involved the investigation and modelling of business processes using object-oriented domain models and the implementation of software systems based on those domain models. Within this framework, Soft Systems Methodology (SSM) is used as a guiding methodology to explore the problem situation and to develop the domain model using UML for the given business domain. The framework is proposed and evaluated in our previous works, a comparison between SSDDD and DDD is presented in this paper, to show how SSDDD improved DDD as an approach to modelling and implementing business domain perspectives for Information Systems Development. The comparison process, the results, and the improvements are presented in the following sections of this paper.

Keywords: domain-driven design, soft domain-driven design, naked objects, soft language

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Authors: Cheng Zhang, James Marco, Walid Allafi, Truong Q. Dinh, W. D. Widanage

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Equivalent circuit models (ECMs) are widely used in battery management systems in electric vehicles and other battery energy storage systems. The battery dynamics and the model parameters vary under different working conditions, such as different temperature and state of charge (SOC) levels, and therefore online parameter identification can improve the modelling accuracy. This paper presents a way of online ECM parameter identification using a continuous time (CT) estimation method. The CT estimation method has several advantages over discrete time (DT) estimation methods for ECM parameter identification due to the widely separated battery dynamic modes and fast sampling. The presented method can be used for online SOC estimation. Test data are collected using a lithium ion cell, and the experimental results show that the presented CT method achieves better modelling accuracy compared with the conventional DT recursive least square method. The effectiveness of the presented method for online SOC estimation is also verified on test data.

Keywords: electric circuit model, continuous time domain estimation, linear integral filter method, parameter and SOC estimation, recursive least square

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Authors: Ahmad Alshammari, Abdulaziz Bagabas, Muhamad Assulami

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Rhodamine B (RB) is a toxic dye used extensively in textile industry, which must be remediated before its drainage to the environment. In the present study, supported gold nanoparticles on commercially available titania and zincite were successfully prepared and then their activity on the photodegradation of RB under UV-A light irradiation were evaluated. The synthesized photocatalysts were characterized by ICP, BET, XRD, and TEM. Kinetic results showed that Au/TiO2 was an inferior photocatalyst to Au/ZnO. This observation could be attributed to the strong reflection of UV irradiation by gold nanoparticles over TiO2 support.

Keywords: supported AuNPs, semiconductor photocatalyst, photodegradation, rhodamine B

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Authors: Komal Rathore, Kiesha Pierre, Kyle Cogswell, Aaron Driscoll, Andres Tejada Martinez, Gita Iranipour, Luke Mulford, Aydin Sunol

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Modeling of Biological Wastewater Treatment Plants requires several parameters for kinetic rate expressions, thermo-physical properties, and hydrodynamic behavior. The kinetics and associated mechanisms become complex due to several biological processes taking place in wastewater treatment plants at varying times and spatial scales. A dynamic process model that incorporated the complex model for activated sludge kinetics was developed using the BioWin software platform for an Advanced Wastewater Treatment Plant in Valrico, Florida. Due to the extensive number of tunable parameters, an experimental design was employed for judicious selection of the most influential parameter sets and their bounds. The model was tuned using both the influent and effluent plant data to reconcile and rectify the forecasted results from the BioWin Model. Amount of mixed liquor suspended solids in the oxidation ditch, aeration rates and recycle rates were adjusted accordingly. The experimental analysis and plant SCADA data were used to predict influent wastewater rates and composition profiles as a function of time for extended periods. The lumped dynamic model development process was coupled with Computational Fluid Dynamics (CFD) modeling of the key units such as oxidation ditches in the plant. Several CFD models that incorporate the nitrification-denitrification kinetics, as well as, hydrodynamics was developed and being tested using ANSYS Fluent software platform. These realistic and verified models developed using BioWin and ANSYS were used to plan beforehand the operating policies and control strategies for the biological wastewater plant accordingly that further allows regulatory compliance at minimum operational cost. These models, with a little bit of tuning, can be used for other biological wastewater treatment plants as well. The BioWin model mimics the existing performance of the Valrico Plant which allowed the operators and engineers to predict effluent behavior and take control actions to meet the discharge limits of the plant. Also, with the help of this model, we were able to find out the key kinetic and stoichiometric parameters which are significantly more important for modeling of biological wastewater treatment plants. One of the other important findings from this model were the effects of mixed liquor suspended solids and recycle ratios on the effluent concentration of various parameters such as total nitrogen, ammonia, nitrate, nitrite, etc. The ANSYS model allowed the abstraction of information such as the formation of dead zones increases through the length of the oxidation ditches as compared to near the aerators. These profiles were also very useful in studying the behavior of mixing patterns, effect of aerator speed, and use of baffles which in turn helps in optimizing the plant performance.

Keywords: computational fluid dynamics, flow-sheet simulation, kinetic modeling, process dynamics

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Authors: Nor Mazlin Zahari, Lian Gan, Xuerui Mao

Abstract:

The power production in wind farms and the mechanical loads on the turbines are strongly impacted by the wake of the wind turbine. Thus, there is a need for understanding and modelling the turbine wake dynamic in the wind farm and the layout optimization. Having a good wake model is important in predicting plant performance and understanding fatigue loads. In this paper, the Dynamic Mode Decomposition (DMD) was applied to the simulation data generated by a Direct Numerical Simulation (DNS) of flow around a turbine, perturbed by upstream inflow noise. This technique is useful in analyzing the wake flow, to predict its future states and to reflect flow dynamics associated with the coherent structures behind wind turbine wake flow. DMD was employed to describe the dynamic of the flow around turbine from the DNS data. Since the DNS data comes with the unstructured meshes and non-uniform grid, the interpolation of each occurring within each element in the data to obtain an evenly spaced mesh was performed before the DMD was applied. DMD analyses were able to tell us characteristics of the travelling waves behind the turbine, e.g. the dominant helical flow structures and the corresponding frequencies. As the result, the dominant frequency will be detected, and the associated spatial structure will be identified. The dynamic mode which represented the coherent structure will be presented.

Keywords: coherent structure, Direct Numerical Simulation (DNS), dominant frequency, Dynamic Mode Decomposition (DMD)

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