Search results for: molecular dynamic simulation

Authors: Edafe Lucky Okotie, Emmanuel Osawaru Omosigho

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This paper examines the impacts of the introduction of distributed energy generation (DEG) technology into the Nigerian power system as an alternative means of energy generation at distribution ends using Otovwodo 15 MVA, 33/11kV injection substation as a case study. The overall idea is to increase the generated energy in the system, improve the voltage profile and reduce system losses. A photovoltaic-based distributed energy generator (PV-DEG) was considered and was optimally placed in the network using Genetic Algorithm (GA) in Mat. Lab/Simulink environment. The results of simulation obtained shows that the dynamic performance of the network was optimized with DEG-grid integration.

Keywords: distributed energy generation (DEG), genetic algorithm (GA), power quality, total load demand, voltage profile

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Authors: M. Nazim, S. Ameen, H. K. Seo, H. S. Shin

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Energy is the basis of life and strong attention has been growing for the cost-effective energy production. Recently, solution-processed small molecule organic solar cells (SMOSCs) have grown much attention due to the wages such as well-defined molecular structures, definite molecular weight, easy synthesis and easy purification techniques. In particular, the size of donor (D) and acceptor (A) unit is a crucial factor for the exciton-diffusion towards D-A interface and then charge-separation for the effective charge-transport to the electrodes. Furan-bridged materials are more electron-rich, high fluorescence, with better molecular-packing, and greater rigidity and greater solubility than their thiophene-counterparts In this work, a furan-bridged thiazolo[5,4-d]thiazole based organic small molecule (RFTzR) was formulated and applied for BHJ organic solar cells (OSCs). The introduction of furan spacer with two terminal alkyl units improved its absorption and solubility in the common organic solvents, significantly. RFTzR exhibited a HOMO and LUMO energy levels of -5.36 eV and -3.14 eV, respectively. The fabricated solar cell devices of RFTzR (donor) with PC60BM (acceptor) as photoactive materials showed high performance of 2.72% (RFTzR:PC60BM, 2:1, w/w) ratio with open-circuit voltage of 0.756 V and high photocurrent density of 10.13 mA/cm².

Keywords: chromophore, organic solar cells, photoactive materials, small molecule

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Authors: Giacomo Rossi, Bernardo Favini, Eugenio Giacomazzi, Franca Rita Picchia, Nunzio Maria Salvatore Arcidiacono

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A numerical technique for mesh refinement in the HeaRT (Heat Release and Transfer) numerical code is presented. In the CFD framework, Large Eddy Simulation (LES) approach is gaining in importance as a tool for simulating turbulent combustion processes, also if this approach has an high computational cost due to the complexity of the turbulent modeling and the high number of grid points necessary to obtain a good numerical solution. In particular, when a numerical simulation of a big domain is performed with a structured grid, the number of grid points can increase so much that the simulation becomes impossible: this problem can be overcame with a mesh refinement technique. Mesh refinement technique developed for HeaRT numerical code (a staggered finite difference code) is based on an high order reconstruction of the variables at the grid interfaces by means of a least square quasi-ENO interpolation: numerical code is written in modern Fortran (2003 standard of newer) and is parallelized using domain decomposition and message passing interface (MPI) standard.

Keywords: LES, multi-resolution, ENO, fortran

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Authors: Myungsu Lim, William Xiu Shun Wong, Yoonjin Hyun, Chen Liu, Seongi Choi, Dasom Kim, Namgyu Kim

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The amount of real-time data generated through various mass media has been increasing rapidly. In this study, we had performed topic analysis by using the unstructured text data that is distributed through news article. As one of the most prevalent applications of topic analysis, the issue tracking technique investigates the changes of the social issues that identified through topic analysis. Currently, traditional issue tracking is conducted by identifying the main topics of documents that cover an entire period at the same time and analyzing the occurrence of each topic by the period of occurrence. However, this traditional issue tracking approach has limitation that it cannot discover dynamic mutation process of complex social issues. The purpose of this study is to overcome the limitations of the existing issue tracking method. We first derived core issues of each period, and then discover the dynamic mutation process of various issues. In this study, we further analyze the mutation process from the perspective of the issues categories, in order to figure out the pattern of issue flow, including the frequency and reliability of the pattern. In other words, this study allows us to understand the components of the complex issues by tracking the dynamic history of issues. This methodology can facilitate a clearer understanding of complex social phenomena by providing mutation history and related category information of the phenomena.

Keywords: Data Mining, Issue Tracking, Text Mining, topic Analysis, topic Detection, Trend Detection

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Authors: Yagya Raj Pandeya, Joonwhoan Lee

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The dynamic behavior of music and video makes it difficult to evaluate musical instrument playing in a video by computer system. Any television or film video clip with music information are rich sources for analyzing musical instruments using modern machine learning technologies. In this research, we integrate the audio and video information sources using convolutional neural network (CNN) and pass network learned features through recurrent neural network (RNN) to preserve the dynamic behaviors of audio and video. We use different pre-trained CNN for music and video feature extraction and then fine tune each model. The music network use 2D convolutional network and video network use 3D convolution (C3D). Finally, we concatenate each music and video feature by preserving the time varying features. The long short term memory (LSTM) network is used for long-term dynamic feature characterization and then use late fusion with generalized mean. The proposed network performs better performance to recognize the musical instrument using audio-video multimodal neural network.

Keywords: multimodal, 3D convolution, music-video feature extraction, generalized mean

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Authors: Fisayo G. Ojo, Shamala K. Subramaniam, Zuriati Ahmad Zukarnain

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As technology is advancing and wireless applications are becoming dependable sources, while the physical layer of the applications are been embedded into tiny layer, so the more the problem on energy efficiency and consumption. This paper reviews works done in recent years in wireless applications and distributed computing, we discovered that applications are becoming dependable, and resource allocation sharing with other applications in distributed computing. Applications embedded in distributed system are suffering from power stability and efficiency. In the reviews, we also prove that discrete event simulation has been left behind untouched and not been adapted into distributed system as a simulation technique in scheduling of each event that took place in the development of distributed computing applications. We shed more lights on some researcher proposed techniques and results in our reviews to prove the unsatisfactory results, and to show that more work still have to be done on issues of energy efficiency in wireless applications, and congestion in distributed computing.

Keywords: discrete event simulation (DES), distributed computing, energy efficiency (EE), internet of things (IOT), quality of service (QOS), user equipment (UE), wireless mesh network (WMN), wireless sensor network (wsn), worldwide interoperability for microwave access x (WiMAX)

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Authors: Christina Eleftheria Tzeliou, Demeter Tzeli

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Introduction: Molecular Logic Gates (MLGs) are molecular machines that can perform complex work, such as solving logic operations. Molecular switches, which are molecules that can experience chemical changes are examples of successful types of MLGs. Recently, Quintana-Romero and Ariza-Castolo studied experimentally six stable pseudo-hemi-indigo-derived MLGs capable of solving complex logic operations. The MLG design relies on a molecular switch that experiences Z and E isomerism, thus the molecular switch's axis has to be a double bond. The hemi-indigo structure was preferred for the assembly of molecular switches due to its interaction with visible light. Z and E pseudo-hemi-indigo isomers can also be utilized for selective isomerization as they have distinct absorption spectra. Methodology: Here, the photophysical properties of pseudo-hemi-indigo derivatives are examined, i.e., derivatives of molecule 1 with anthracene, naphthalene, phenanthrene, pyrene, and pyrrole. In conjunction with some trials that were conducted, the level of theory mentioned subsequently was determined. The structures under study were optimized in both cis and trans conformations at the PBE0/6-31G(d,p) level of theory. The absorption spectra of the structures were calculated at PBE0/DEF2TZVP. In all cases, the absorption spectra of the studied systems were calculated including up to 50 singlet- and triplet-spin excited electronic states. Transition states (cis → cis, cis → trans, and trans → trans) were obtained in cases where it was possible, with PBE0/6-31G(d,p) for the optimization of the transition states and PBE0/DEF2TZVP for the respective absorption spectra. Emission spectra were obtained for the first singlet state of each molecule in cis both and trans conformations in PBE0/DEF2TZVP as well. All studies were performed in chloroform solvent that was added as a dielectric constant and the polarizable continuum model was also employed. Findings: Shifts of up to 25 nm are observed in the absorption spectra due to cis-trans isomerization, while the transition state is shifted up to about 150 nm. The electron density distribution is also examined, where charge transfer and electron transfer phenomena are observed regarding the three excitations of interest, i.e., H-1 → L, H → L and H → L+1. Emission spectra calculations were also carried out at PBE0/DEF2TZVP for the complete investigation of these molecules. Using protonation as input, selected molecules act as MLGs. Conclusion: Theoretical data so far indicate that both cis-trans isomerization, and cis-cis and trans-trans conformer isomerization affect the UV-visible absorption and emission spectra. Specifically, shifts of up to 30 nm are observed, while the transition state is shifted up to about 150 nm in cis-cis isomerization. The computational data obtained are in agreement with available experimental data, which have predicted that the pyrrole derivative is a MLG at 445 nm and 400 nm using protonation as input, while the anthracene derivative is a MLG that operates at 445 nm using protonation as input. Finally, it was found that selected molecules are candidates as MLG using protonation and light as inputs. These MLGs could be used as chemical sensors or as particular intracellular indicators, among several other applications. Acknowledgements: The author acknowledges the Hellenic Foundation for Research and Innovation for the financial support of this project (Fellowship Number: 21006).

Keywords: absorption spectra, DFT calculations, isomerization, molecular logic gates

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Authors: Alesandro Romero, Inaki Maulida Hakim

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This research was conducted in an automotive company in Indonesia to overcome the problem of high logistics cost. The problem causes high of additional truck delivery. From the breakdown of the problem, chosen one route, which has the highest gap value, namely for RE-04. Research methodology will be started from calculating the ideal condition, making simulation, calculating the ideal logistic cost, and proposing an improvement. From the calculation of the ideal condition, box arrangement was done on the truck; the average efficiency was 97,4 % with three trucks delivery per day. Route simulation making uses Tecnomatix Plant Simulation software as a visualization for the company about how the system is occurred on route RE-04 in ideal condition. Furthermore, from the calculation of logistics cost of the ideal condition, it brings savings of Rp53.011.800,00 in a month. The last step is proposing improvements on the area of route RE-04. The route arrangement is done by Saving Method and sequence of each supplier with the Nearest Neighbor. The results of the proposed improvements are three new route groups, where was expected to decrease logistics cost Rp3.966.559,40 per day, and increase the average of the truck efficiency 8,78% per day.

Keywords: efficiency, logistic cost, milkrun, saving methode, simulation

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Authors: Md. Abu Sufian, Robiqul Islam, Imam Hossain Shajid, Mahesh Hanumanthu, Jarasree Varadarajan, Md. Sipon Miah, Mingbo Niu

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Coronary Heart Disease (CHD) remains a principal cause of global morbidity and mortality, characterized by atherosclerosis—the build-up of fatty deposits inside the arteries. The study introduces an innovative methodology that leverages cloud-based platforms like AWS Live Streaming and Artificial Intelligence (AI) to early detect and prevent CHD symptoms in web applications. By employing novel simulation processes and AI algorithms, this research aims to significantly mitigate the health and societal impacts of CHD. Methodology: This study introduces a novel simulation process alongside a multi-phased model development strategy. Initially, health-related data, including heart rate variability, blood pressure, lipid profiles, and ECG readings, were collected through user interactions with web-based applications as well as API Integration. The novel simulation process involved creating synthetic datasets that mimic early-stage CHD symptoms, allowing for the refinement and training of AI algorithms under controlled conditions without compromising patient privacy. AWS Live Streaming was utilized to capture real-time health data, which was then processed and analysed using advanced AI techniques. The novel aspect of our methodology lies in the simulation of CHD symptom progression, which provides a dynamic training environment for our AI models enhancing their predictive accuracy and robustness. Model Development: it developed a machine learning model trained on both real and simulated datasets. Incorporating a variety of algorithms including neural networks and ensemble learning model to identify early signs of CHD. The model's continuous learning mechanism allows it to evolve adapting to new data inputs and improving its predictive performance over time. Results and Findings: The deployment of our model yielded promising results. In the validation phase, it achieved an accuracy of 92% in predicting early CHD symptoms surpassing existing models. The precision and recall metrics stood at 89% and 91% respectively, indicating a high level of reliability in identifying at-risk individuals. These results underscore the effectiveness of combining live data streaming with AI in the early detection of CHD. Societal Implications: The implementation of cloud-based AI for CHD symptom detection represents a significant step forward in preventive healthcare. By facilitating early intervention, this approach has the potential to reduce the incidence of CHD-related complications, decrease healthcare costs, and improve patient outcomes. Moreover, the accessibility and scalability of cloud-based solutions democratize advanced health monitoring, making it available to a broader population. This study illustrates the transformative potential of integrating technology and healthcare, setting a new standard for the early detection and management of chronic diseases.

Keywords: coronary heart disease, cloud-based ai, machine learning, novel simulation techniques, early detection, preventive healthcare

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Authors: M. Salih Taci, N. Tayebi, I. Bozkır

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In this paper, the equivalent circuit of the ideal single-phase power transformer with its appropriate voltage current measurement was presented. The calculated values of the voltages and currents of the different connections single phase normal transformer and the results of the simulation process are compared. As it can be seen, the calculated results are the same as the simulated results. This paper includes eight possible different transformer connections. Depending on the desired voltage level, step-down and step-up application transformer is considered. Modelling and analysis of a system consisting of an equivalent source, transformer (primary and secondary), and loads are performed to investigate the combinations. The obtained values are simulated in PSpice environment and then how the currents, voltages and phase angle are distributed between them is explained based on calculation.

Keywords: transformer, simulation, equivalent model, parallel series combinations

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Authors: Thana Ananacha

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This paper reports the numerical and experimental performances of Double Glass Wall are investigated. Two configurations were considered namely, the Double Clear Glass Wall (DCGW) and the Double Translucent Glass Wall (DTGW). The coupled governing equations as well as boundary conditions are solved using the finite element method (FEM) via COMSOLTM Multiphysics. Temperature profiles and flow field of the DCGW and DTGW are reported and discussed. Different constant heat fluxes were considered namely 400 and 800 W.m-2 the corresponding initial condition temperatures were to 30.5 and 38.5 ºC respectively. The results show that the simulation results are in agreement with the experimental data. Conclusively, the model considered in this study could reasonable be used simulate the thermal and ventilation performance of the DCGW and DTGW configurations.

Keywords: thermal simulation, Double Glass Wall, velocity field, finite element method (FEM)

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Authors: Ameen Jameel Alawneh

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A Mobile ad-hoc network (MANET) is a collection of wireless mobile hosts that dynamically form a temporary network without the aid of a system administrator. It has neither fixed infrastructure nor wireless ad hoc sessions. It inherently reaches several nodes with a single transmission, and each node functions as both a host and a router. The network maybe represented as a set of clusters each managed by clusterhead. The cluster size is not fixed and it depends on the movement of nodes. We proposed a clusterhead size algorithm (CHSize). This clustering algorithm can be used by several routing algorithms for ad hoc networks. An elected clusterhead is assigned for communication with all other clusters. Analysis and simulation of the algorithm has been implemented using GloMoSim networks simulator, MATLAB and MAPL11 proved that the proposed algorithm achieves the goals.

Keywords: simulation, MANET, Ad-hoc, cluster head size, linked cluster algorithm, loss and dropped packets

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Authors: D. Henninger, A. Zopey, T. Ihde, C. Mehring

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The dynamic performance of a 4-way solenoid operated hydraulic spool valve has been analyzed by means of a one-dimensional modeling approach capturing flow, magnetic and fluid forces, valve inertia forces, fluid compressibility, and damping. Increased model accuracy was achieved by analyzing the detailed three-dimensional electromagnetic behavior of the solenoids and flow behavior through the spool valve body for a set of relevant operating conditions, thereby allowing the accurate mapping of flow and magnetic forces on the moving valve body, in lieu of representing the respective forces by lower-order models or by means of simplistic textbook correlations. The resulting high-fidelity one-dimensional model provided the basis for specific and timely design modification eliminating experimentally observed valve oscillations.

Keywords: dynamic performance model, high-fidelity model, 1D-3D decoupled analysis, solenoid-operated hydraulic servo valve, CFD and electromagnetic FEA

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Authors: Zied Guidara, Alexander Morgenstern, Aref Maalej

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In this paper, a new desiccant solar unit for air conditioning and desalination is presented first. Secondly, a dynamic modelling study of the desiccant wheel is developed. After that, a simulation study and an experimental investigation of the behaviour of the desiccant wheel are developed. The experimental investigation is done in the chamber of commerce in Freiburg-Germany. Indeed, the variations of calculated and measured temperatures and specific humidity of dehumidified and rejected air are presented where a good agreement is found when comparing the model predictions with experimental data under the considered range of operating conditions. Finally, the study of the compartments of desalination and water condensation shows that the unit can produce an acceptable quantity of water at the same time of the air conditioning operation.

Keywords: air conditioning, desalination, condensation, design, desiccant wheel, modelling, experimental investigation

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Authors: Mirco Tarozzi, Giacomo Pignagnoli, Andrea Benedetti

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The design of planning maintenance of civil structures often requires the evaluation of their level of safety in order to be able to choose which structure, and in which measure, it needs a structural retrofit. This work deals with the evaluation of the stiffness reduction of a scaled steel deck due to the presence of localized damages. The dynamic tests performed on it have shown the variability of its main frequencies linked to the gradual reduction of its rigidity. This deck consists in a steel grillage of four secondary beams and three main beams linked to a concrete slab. This steel deck is 6 m long and 3 m wide and it rests on two abutments made of concrete. By processing the signals of the accelerations due to a random excitation of the deck, the main natural frequencies of this bridge have been extracted. In order to assign more reliable parameters to the numerical model of the deck, some load tests have been performed and the mechanical property of the materials and the supports have been obtained. The two external beams have been cut at one third of their length and the structural strength has been restored by the design of a bolted plate. The gradual loss of the bolts and the plates removal have made the simulation of localized damage possible. In order to define the relationship between frequency variation and loss in stiffness, the identification of its natural frequencies has been performed, before and after the occurrence of the damage, corresponding to each step. The study of the relationship between stiffness losses and frequency shifts has been reported in this paper: the square of the frequency variation due to the presence of the damage is proportional to the ratio between the rigidities. This relationship can be used to quantify the loss in stiffness of a real scale bridge in an efficient way.

Keywords: damage detection, dynamic test, frequency shifts, operational modal analysis, steel bridge

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Authors: Ahmad Forouzantabar, Mohammad Azadi, Alireza Alesaadi

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This paper describes a sliding mode controller for autonomous underwater vehicles (AUVs). The dynamic of AUV model is highly nonlinear because of many factors, such as hydrodynamic drag, damping, and lift forces, Coriolis and centripetal forces, gravity and buoyancy forces, as well as forces from thruster. To address these difficulties, a nonlinear sliding mode controller is designed to approximate the nonlinear dynamics of AUV and improve trajectory tracking. Moreover, the proposed controller can profoundly attenuate the effects of uncertainties and external disturbances in the closed-loop system. Using the Lyapunov theory the boundedness of AUV tracking errors and the stability of the proposed control system are also guaranteed. Numerical simulation studies of an AUV are included to illustrate the effectiveness of the presented approach.

Keywords: lyapunov stability, autonomous underwater vehicle, sliding mode controller, electronics engineering

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Authors: Kirankumar B. Balavalad, Bhagyashree Mudhol, B. G. Sheeparamatti

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MEMS sensor have gained popularity in automotive, biomedical, and industrial applications. In this paper, the design and simulation of conventional, slotted, and perforated MEMS capacitive pressure sensor is proposed. Polysilicon material is used as diaphragm material that deflects due to applied pressure. Better sensitivity is the main advantage of conventional pressure sensor as compared with other two sensors and perforated pressure sensor achieves large operating pressure range. The proposed MEMS sensor demonstrated with diaphragm length 50um, gap depth 3um is being modelled. The simulation is carried out for different types of MEMS capacitive pressure sensor using COMSOL Multiphysics and Coventor ware.

Keywords: MEMS, conventional pressure sensor, slotted and perforated diaphragm, COMSOL multiphysics, coventor ware

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Authors: Eric Chabrol, Sidonia B.G. Eckle, Renate de Boer, James McCluskey, Jamie Rossjohn, Mirjam H.M. Heemskerk, Stephanie Gras

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αβ and γδ T-cells are disparate T-cell lineages that, via their use of either αβ or γδ T-cell antigen receptors (TCRs) respectively, can respond to distinct antigens. Here we characterise a new population of human T-cells, term δβ T-cells, that express TCRs comprising a TCR-δ variable gene fused to a Joining-α/Constant-α domain, paired with an array of TCR-β chains. We characterised the cellular, functional, biophysical and structural characteristic feature of this new T-cells population that reveal some new insight into TCR diversity. We provide molecular bases of how δβ T-cells can recognise viral peptide presented by Human Leukocyte Antigen (HLA) molecule. Our findings highlight how components from αβ and γδTCR gene loci can recombine to confer antigen specificity thus expanding our understanding of T-cell biology and TCR diversity.

Keywords: new delta-beta TCR, HLA, viral peptide, structural immunology

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Authors: Ashish Kumar, Sanjeev Kumar Suman

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This study investigated the influence of Cloisite-15A nanoclay on the physical, performance, and mechanical properties of bitumen binder. Cloisite-15A was blended in the bitumen in variegated percentages from 1% to 9% with increment of 2%. The blended bitumen was characterized using penetration, softening point, and dynamic viscosity using rotational viscometer, and compared with unmodified bitumen equally penetration grade 60/70. The rheological parameters were investigated using Dynamic Shear Rheometer (DSR), and mechanical properties were investigated by using Marshall Stability test. The results indicated an increase in softening point, dynamic viscosity and decrease in binder penetration. Rheological properties of bitumen increase complex modulus, decrease phase angle and improve rutting resistances as well. There was significant improvement in Marshall Stability, rather marginal improvement in flow value. The best improvement in the modified binder was obtained with 5% Cloisite-15A nanoclay.

Keywords: Cloisite-15A, complex shear modulus, phase angle, rutting resistance

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Authors: Murat Sarı, Emin Gundogar, Mumtaz Ipek

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Nowadays, in a furniture sector, competition of market share (portion) and production variety and changeability enforce the firm to reengineer operations on manufacturing line to increase the productivity. In this study, spring mattress manufacturing line of the furniture manufacturing firm is analyzed analytically. It’s intended to search and find the bottlenecks of production to balance the semi-finished material flow. There are four base points required to investigate in bottleneck elimination process. These are bottlenecks of Method, Material, Machine and Man (work force) resources, respectively. Mentioned bottlenecks are investigated and varied scenarios are created for recruitment of manufacturing system. Probable near optimal alternatives are determined by system models built in Arena simulation software.

Keywords: bottleneck search, buffer stock, furniture sector, simulation

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Authors: Sahil Imtiyaz

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One of the biggest challenges has emerged from the ever-expanding, dynamic, and instantaneously changing space-Big Data; and to find a data point and inherit wisdom to this space is a hard task. In this paper, we reduce the space of big data in Hamiltonian formalism that is in concordance with Ising Model. For this formulation, we simulate the system using dye laser in FORTRAN and analyse the dynamics of the data point in energy well of rhodium atom. After mapping the photon intensity and pulse width with energy and potential we concluded that as we increase the energy there is also increase in probability of tunnelling up to some point and then it starts decreasing and then shows a randomizing behaviour. It is due to decoherence with the environment and hence there is a loss of ‘quantumness’. This interprets the efficiency parameter and the extent of quantum evolution. The results are strongly encouraging in favour of the use of ‘Topological Property’ as a source of information instead of the qubit.

Keywords: big data, optimization, quantum evolution, hamiltonian, dye laser, fermionic computations

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Authors: Audrey Ngambia, Ondrej Masek, Valentina Erastova

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Biochar is an amorphous carbon-rich material generated from the pyrolysis of biomass with multifarious properties and functionality. Biochar has shown proven applications in the treatment of flue gas and organic and inorganic pollutants in soil and water/wastewater as a result of its multiple surface functional groups and porous structures. These properties have also shown potential in energy storage and carbon capture. The availability of diverse sources of biomass to produce biochar has increased interest in it as a sustainable and environmentally friendly material. The properties and porous structures of biochar vary depending on the type of biomass and high heat treatment temperature (HHT). Biochars produced at HHT between 400°C – 800°C generally have lower H/C and O/C ratios, higher porosities, larger pore sizes and higher surface areas with temperature. While all is known experimentally, there is little knowledge on the porous role structure and functional groups play on processes occurring at the atomistic scale, which are extremely important for the optimization of biochar for application, especially in the adsorption of gases. Atomistic simulations methods have shown the potential to generate such amorphous materials; however, most of the models available are composed of only carbon atoms or graphitic sheets, which are very dense or with simple slit pores, all of which ignore the important role of heteroatoms such as O, N, S and pore morphologies. Hence, developing realistic models that integrate these parameters are important to understand their role in governing adsorption mechanisms that will aid in guiding the design and optimization of biochar materials for target applications. In this work, molecular dynamics simulations in the isobaric ensemble are used to generate realistic biochar models taking into account experimentally determined H/C, O/C, N/C, aromaticity, micropore size range, micropore volumes and true densities of biochars. A pore generation approach was developed using virtual atoms, which is a Lennard-Jones sphere of varying van der Waals radius and softness. Its interaction via a soft-core potential with the biochar matrix allows the creation of pores with rough surfaces while varying the van der Waals radius parameters gives control to the pore-size distribution. We focused on microporosity, creating average pore sizes of 0.5 - 2 nm in diameter and pore volumes in the range of 0.05 – 1 cm3/g, which corresponds to experimental gas adsorption micropore sizes of amorphous porous biochars. Realistic biochar models with surface functionalities, micropore size distribution and pore morphologies were developed, and they could aid in the study of adsorption processes in confined micropores.

Keywords: biochar, heteroatoms, micropore size, molecular dynamics simulations, surface functional groups, virtual atoms

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Authors: Khoo Shin Yee, Lian Yee Cheng, Ong Zhi Chao, Zubaidah Ismail, Siamak Noroozi

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Structural frequency response testing is accurate in identifying the dynamic characteristic of a machinery structure. In practical perspective, conventional structural frequency response testing such as experimental modal analysis with impulse technique (also known as “impulse testing”) has limitation especially on its long acquisition time. The high acquisition time is mainly due to the redundancy procedure where the engineer has to repeatedly perform the test in 3 directions, namely the axial-, horizontal- and vertical-axis, in order to comprehensively define the dynamic behavior of a 3D structure. This is unfavorable to numerous industries where the downtime cost is high. This study proposes to reduce the testing time by using oblique impact. Theoretically, a single oblique impact can induce significant vibration responses and vibration modes in all the 3 directions. Hence, the acquisition time with the implementation of the oblique impulse technique can be reduced by a factor of three (i.e. for a 3D dynamic system). This study initiates an experimental investigation of impulse testing with oblique excitation. A motor-driven test rig has been used for the testing purpose. Its dynamic characteristic has been identified using the impulse testing with the conventional normal impact and the proposed oblique impact respectively. The results show that the proposed oblique impulse testing is able to obtain all the desired natural frequencies in all 3 directions and thus providing a feasible solution for a fast and time effective way of conducting the impulse testing.

Keywords: frequency response function, impact testing, modal analysis, oblique angle, oblique impact

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Authors: Irmak Karaduman, Tugba Corlu, Sezin Galioglu, Burcu Akata, M. Ali Yildirim, Aytunç Ateş, Selim Acar

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Breath analysis represents a promising non-invasive, fast and cost-effective alternative to well-established diagnostic and monitoring techniques such as blood analysis, endoscopy, ultrasonic and tomographic monitoring. Portable, non-invasive, and low-cost breath analysis devices are becoming increasingly desirable for monitoring different diseases, especially asthma. Beacuse of this, NO gas sensing at low concentrations has attracted progressive attention for clinical analysis in asthma. Recently, nanomaterials based sensors are considered to be a promising clinical and laboratory diagnostic tool, because its large surface–to–volume ratio, controllable structure, easily tailored chemical and physical properties, which bring high sensitivity, fast dynamic processand even the increasing specificity. Among various nanomaterials, semiconducting metal oxides are extensively studied gas-sensing materials and are potential sensing elements for breathanalyzer due to their high sensitivity, simple design, low cost and good stability.The sensitivities of metal oxide semiconductor gas sensors can be enhanced by adding noble metals. Doping contents, distribution, and size of metallic or metal oxide catalysts are key parameters for enhancing gas selectivity as well as sensitivity. By manufacturing doping MOS structures, it is possible to develop more efficient sensor sensing layers. Zeolites are perhaps the most widely employed group of silicon-based nanoporous solids. Their well-defined pores of sub nanometric size have earned them the name of molecular sieves, meaning that operation in the size exclusion regime is possible by selecting, among over 170 structures available, the zeolite whose pores allow the pass of the desired molecule, while keeping larger molecules outside.In fact it is selective adsorption, rather than molecular sieving, the mechanism that explains most of the successful gas separations achieved with zeolite membranes. In view of their molecular sieving and selective adsorption properties, it is not surprising that zeolites have found use in a number of works dealing with gas sensing devices. In this study, the Cu doped ZnO nanostructure film was produced by SILAR method and investigated the NO gas sensing properties. To obtain the selectivity of the sample, the gases including CO,NH3,H2 and CH4 were detected to compare with NO. The maximum response is obtained at 85 C for 20 ppb NO gas. The sensor shows high response to NO gas. However, acceptable responses are calculated for CO and NH3 gases. Therefore, there are no responses obtain for H2 and CH4 gases. Enhanced to selectivity, Cu doped ZnO nanostructure film was coated with zeolite A thin film. It is found that the sample possess an acceptable response towards NO hardly respond to CO, NH3, H2 and CH4 at room temperature. This difference in the response can be expressed in terms of differences in the molecular structure, the dipole moment, strength of the electrostatic interaction and the dielectric constant. The as-synthesized thin film is considered to be one of the extremely promising candidate materials in electronic nose applications. This work is supported by The Scientific and Technological Research Council of Turkey (TUBİTAK) under Project No, 115M658 and Gazi University Scientific Research Fund under project no 05/2016-21.

Keywords: Cu doped ZnO, electrical characterization, gas sensing, zeolite

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Authors: Ramish, Farhan Khalique Awan

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Kinematic redundancy within the manipulators presents extended dexterity and manipulability to the manipulators. Redundant serial robotic manipulators are very popular in industries due to its competencies to keep away from singularities during normal operation and fault tolerance because of failure of one or more joints. Such fault tolerant manipulators are extraordinarily beneficial in applications where human interference for repair and overhaul is both impossible or tough; like in case of robotic arms for space programs, nuclear applications and so on. The design of this sort of fault tolerant serial 3 DoF manipulator is presented in this paper. This work was the extension of the author’s previous work of designing the simple 3R serial manipulator. This work is the realization of the previous design with optimizing the link lengths for incorporating the feature of fault tolerance. Various measures have been followed by the researchers to quantify the fault tolerance of such redundant manipulators. The fault tolerance in this work has been described in terms of the worst-case measure of relative manipulability that is, in fact, a local measure of optimization that works properly for certain configuration of the manipulators. An optimum fault tolerant Jacobian matrix has been determined first based on prescribed null space properties after which the link parameters have been described to meet the given Jacobian matrix. A solid model of the manipulator was then developed to realize the mathematically rigorous design. Further work was executed on determining the dynamic properties of the fault tolerant design and simulations of the movement for various trajectories have been carried out to evaluate the joint torques. The mathematical model of the system was derived via the Euler-Lagrange approach after which the same has been tested using the RoboAnalyzer© software. The results have been quite in agreement. From the CAD model and dynamic simulation data, the manipulator was fabricated in the workshop and Advanced Machining lab of NED University of Engineering and Technology.

Keywords: fault tolerant, Graham matrix, Jacobian, kinematics, Lagrange-Euler

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Authors: T. Kobayashi, K. Shiba, T. Kaburagi, Y. Kurihara

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For the elderly living alone, falls can be a serious problem encountered in daily life. Some elderly people are unable to stand up without the assistance of a caregiver. They may become unconscious after a fall, which can lead to serious aftereffects such as hypothermia, dehydration, and sometimes even death. We treat the subject as an inverted pendulum and model its angle from the equilibrium position and its angular velocity. As the model is non-linear, we implement the filtering method with a particle filter which can estimate true states of the non-linear model. In order to evaluate the accuracy of the particle filter estimation results, we calculate the root mean square error (RMSE) between the estimated angle/angular velocity and the true values generated by the simulation. The experimental results give the highest accuracy RMSE of 0.0141 rad and 0.1311 rad/s for the angle and angular velocity, respectively.

Keywords: fall, microwave Doppler sensor, non-linear dynamics model, particle filter

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Authors: Roohallah Yousefi

Abstract:

Introduction: Voxelotor, also known as GBT 440, binds to the alpha cleft in HbS tetramers and promotes the stability of the relaxed or oxygenated state of HbS. This process hinders the conformational change of the HbS tetramers into the deoxygenated state. Voxelotor prevents interactions between HbS tetramers in the deoxygenated state, ultimately inhibiting the polymerization of HbS tetramers and resulting in significant clinical improvements, particularly in raising hemoglobin levels in patients. In this study, we have explored the use of herbal compound models, such as rosmarinic acid and compounds with similar structures that exhibit high binding affinity to Voxelotor's hemoglobin binding site. Materials and methods: The molecular model of hemoglobin (PDB: 5E83) was initially obtained from the RCSB PDB database. In addition, we collected 453 ligand models with structural similarity to rosmarinic acid from the PubChem database. To prepare these models for molecular docking, we utilized the Molegro Virtual Docker tool. Subsequently, we used the SwissADME web tool to predict the physicochemical properties and pharmacokinetics of these compounds. Results: We investigated the affinity and binding site of 453 compounds similar to rosmarinic acid on the hemoglobin model (PDB: 5E83). Our focus was on the alpha cleft between two alpha chains of the hemoglobin model (PDB: 5E83). The results showed that most compounds had molecular weights above 500 daltons, and some exhibited acceptable hydrophobicity. Furthermore, their solubility in aqueous solutions was good. None of the compounds were able to cross the blood-brain barrier or have gastrointestinal absorption. However, they did have varying inhibitory effects on CYP2C9 cytochromes. The skin penetration rate was generally low. Conclusion: Through our study, we identified three compounds (CID: 162739375, CID: 141386569, and CID: 24015539) with promising potential for further research. These compounds demonstrated high binding affinity to the hemoglobin model, favorable dissolution and digestive absorption rates, as well as suitable hydrophobicity, making them ideal candidates for continued laboratory investigation.

Keywords: voxelotor, binding site, hemoglobin, rosmarinic acid

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Authors: Mojahid F. Saeed Osman

Abstract:

Repairable items inventory system is a management tool used to incorporate all information concerning inventory levels and movements for repaired and new items. This paper presents development of an effective simulation model for managing the inventory of repairable items for a production system where production lines send their faulty items to a repair shop considering the stochastic failure behavior and repair times. The developed model imitates the process of handling the on-hand inventory of repaired items and the replenishment of the inventory of new items using Economic Order Quantity and Reorder Point ordering policy in a flexible and risk-free environment. We demonstrate the appropriateness and effectiveness of the proposed simulation model using an illustrative case problem. The developed simulation model can be used as a reliable tool for estimating a healthy on-hand inventory of new and repaired items, backordered items, and downtime due to unavailability of repaired items, and validating and examining Economic Order Quantity and Reorder Point ordering policy, which would further be compared with other ordering strategies as future work.

Keywords: inventory system, repairable items, simulation, maintenance, economic order quantity, reorder point

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Authors: A. W. J. Wong, I. H. Ibrahim

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Increasing urbanisation has driven building designers to incorporate natural ventilation in the designs of sustainable buildings. This project utilises Computational Fluid Dynamics (CFD) to investigate the natural ventilation of an academic building, SIT@SP, using an assessment criterion based on daily mean temperature and mean velocity. The areas of interest are the pedestrian level of first and fourth levels of the building. A reference case recommended by the Architectural Institute of Japan was used to validate the simulation model. The validated simulation model was then used for coupled simulations on SIT@SP and neighbouring geometries, under two wind speeds. Both steady and transient simulations were used to identify differences in results. Steady and transient results are agreeable with the transient simulation identifying peak velocities during flow development. Under a lower wind speed, the first level was sufficiently ventilated while the fourth level was not. The first level has excessive wind velocities in the higher wind speed and the fourth level was adequately ventilated. Fourth level flow velocity was consistently lower than those of the first level. This is attributed to either simulation model error or poor building design. SIT@SP is concluded to have a sufficiently ventilated first level and insufficiently ventilated fourth level. Future works for this project extend to modifying the urban geometry, simulation model improvements, evaluation using other assessment metrics and extending the area of interest to the entire building.

Keywords: buildings, CFD Simulations, natural ventilation, urban airflow

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Authors: Gadiri Sabiha

Abstract:

Introduction: Current allergy diagnostic tools using Multiplex technology have made it possible to increase the efficiency of the search for specific IgE. This opportunity is provided by the newly developed “Alex Biochip”, consisting of a panel of 282 allergens in native and molecular form, a CCD inhibitor, and the potential for detecting cross-reactive allergens. We evaluated the performance of this technology in detecting cross-reactivity in previously explored patients. Material/Method: The sera of 39 patients presenting sensitization and polysensitization profiles were explored. The search for specific IgE is carried out by the Alex ® IgE Biochip, and the results are analyzed by nature and by molecular family of allergens using specific software. Results/Discussion: The analysis gave a particular profile of cross-reactivity allergens: 33% for the Ole e1 family, 31% for NPC2, 26% for storage proteins, 20% for Tropomyosin, 10% for LTPs, 10% for Arginine Kinase and 10% for Uteroglobin CCDs were absent in all patients. The “Ole e1” allergen is responsible for a pollen-pollen cross allergy. The storage proteins found and LTP are not species-specific, causing cross-pollen-food allergy. The nDer p2 of the NPC2 family is responsible for cross-reactivity between mite species. Conclusion: The cross-reactivities responsible for mixed syndromes at diagnosis in our patients were dominated by pollen-pollen and pollen-food syndromes. They allow the identification of severity factors linked to the prognosis and the best-adapted immunotherapy.

Keywords: specific IgE, allergy, cross reactivity, molecular allergens

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