Search results for: molecular dynamic simulation

Authors: Jing-Ma

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Digital transformation (DT) is an important way for manufacturing enterprises to shape new competitive advantages, and how to choose an effective DT strategy is crucial for enterprise growth and sustainable development. Rooted in strategic change theory, this paper incorporates the dimensions of managers' digital cognition, organizational conditions, and external environment into the same strategic analysis framework and integrates the dynamic QCA method and PSM method to study the antecedent grouping of the DT strategy mode of manufacturing enterprises and its impact on corporate profitability based on the data of listed manufacturing companies in China from 2015 to 2019. We find that the synergistic linkage of different dimensional elements can form six equivalent paths of high-level DT, which can be summarized as the proactive change mode of resource-capability dominated as well as adaptive response mode such as industry-guided resource replenishment. Capacity building under complex environments, market-industry synergy-driven, forced adaptation under peer pressure, and the managers' digital cognition play a non-essential but crucial role in this process. Except for individual differences in the market industry collaborative driving mode, other modes are more stable in terms of individual and temporal changes. However, it is worth noting that not all paths that result in high levels of DT can contribute to enterprise profitability, but only high levels of DT that result from matching the optimization of internal conditions with the external environment, such as industry technology and macro policies, can have a significant positive impact on corporate profitability.

Keywords: digital transformation, strategy mode, enterprise profitability, dynamic QCA, PSM approach

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Authors: Akimitsu Kugimiya, Kouhei Iwato, Toru Saito, Jiro Kohda, Yasuhisa Nakano, Yu Takano

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The measurement of amino acid content is reported to be useful for the diagnosis of several types of diseases, including lung cancer, gastric cancer, colorectal cancer, breast cancer, prostate cancer, and diabetes. The conventional detection methods for amino acid are high-performance liquid chromatography (HPLC) and liquid chromatography-mass spectrometry (LC-MS), but they have several drawbacks as the equipment is cumbersome and the techniques are costly in terms of time and costs. In contrast, biosensors and biosensing methods provide more rapid and facile detection strategies that use simple equipment. The authors have reported a novel approach for the detection of each amino acid that involved the use of aminoacyl-tRNA synthetase (aaRS) as a molecular recognition element because aaRS is expected to a selective binding ability for corresponding amino acid. The consecutive enzymatic reactions used in this study are as follows: aaRS binds to its cognate amino acid and releases inorganic pyrophosphate. Hydrogen peroxide (H₂O₂) was produced by the enzyme reactions of inorganic pyrophosphatase and pyruvate oxidase. The Trinder’s reagent was added into the reaction mixture, and the absorbance change at 556 nm was measured using a microplate reader. In this study, an amino acid-sensing method using histidyl-tRNA synthetase (HisRS; histidine-specific aaRS) as molecular recognition element in combination with the Trinder’s reagent spectrophotometric method was developed. The quantitative performance and selectivity of the method were evaluated, and the optimal enzyme reaction and detection conditions were determined. The authors developed a simple and rapid method for detecting histidine with a combination of enzymatic reaction and spectrophotometric detection. In this study, HisRS was used to detect histidine, and the reaction and detection conditions were optimized for quantitation of these amino acids in the ranges of 1–100 µM histidine. The detection limits are sufficient to analyze these amino acids in biological fluids. This work was partly supported by Hiroshima City University Grant for Special Academic Research (General Studies).

Keywords: amino acid, aminoacyl-tRNA synthetase, biosensing, enzyme reaction

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Authors: Ogan Karabas, Suleyman Yigit

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Number of blade and blade type of centrifugal fans are the most decisive factor on the field of application, noise level, suction pressure and outlet mass flow rate. Nowadays, in order to determine these effects on centrifugal fans, numerical studies are carried out in addition to experimental studies. In this study, it is aimed to numerically investigate the changes of suction pressure and outlet mass flow rate values of a centrifugal fan according to the number of blade and blade type. Centrifugal fans of the same size with forward, backward and straight blade type were analyzed by using a simulation program and compared with each other. This analysis was carried out under steady state condition by selecting k-Ɛ turbulence model and air is assumed incompressible. Then, 16, 32 and 48 blade centrifugal fans were again analyzed by using same simulation program, and the optimum number of blades was determined for the suction pressure and the outlet mass flow rate. According to the results of the analysis, it was obtained that the suction pressure in the 32 blade fan was twice the value obtained in the 16 blade fan. In addition, the outlet mass flow rate increased by 45% with the increase in the number of blade from 16 to 32. There is no significant change observed on the suction pressure and outlet mass flow rate when the number of blades increased from 32 to 48. In the light of the analysis results, the optimum blade number was determined as 32.

Keywords: blade type, centrifugal fan, cfd, outlet mass flow rate, suction pressure

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Authors: Debanjan Dey, Tamal Banerjee, Kaustubha Mohanty

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Global scalar properties are calculated based on higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO) energy to study the interaction between ionic liquids with Bituminous and Anthracite coal using density function theory (DFT) method. B3LYP/6-31G* calculation predicts HOMO-LUMO energy gap, electronegativity, global hardness, global softness, chemical potential and global softness for individual compounds with their clusters. HOMO-LUMO interaction, electron delocalization, electron donating and accepting is the main source of attraction between individual compounds with their complexes. Cation used in this study: 1-butyl-1-methylpyrrolidinium [BMPYR], 1-methyl -3-propylimmidazolium [MPIM], Tributylmethylammonium [TMA] and Tributylmethylphosphonium [MTBP] with the combination of anion: bis(trifluromethylsulfonyl)imide [Tf2N], methyl carbonate [CH3CO3], dicyanamide [N(CN)2] and methylsulfate [MESO4]. Basically three-tier approach comprising HOMO/LUMO energy, Scalar quantity and infinite dilution activity coefficient (IDAC) by sigma profile generation with COSMO-RS (Conductor like screening model for real solvent) model was chosen for simultaneous interaction. [BMPYR]CH3CO3] (1-butyl-1-methylpyrrolidinium methyl carbonate) and [MPIM][CH3CO3] (1-methyl -3-propylimmidazolium methyl carbonate ) are the best effective ILs on the basis of HOMO-LUMO band gap for Anthracite and Bituminous coal respectively and the corresponding band gap is 0.10137 hartree for Anthracite coal and 0.12485 hartree for Bituminous coal. Further ionic liquids are screened quantitatively with all the scalar parameters and got the same result based on CH-π interaction which is found for HOMO-LUMO gap. To check our findings IDAC were predicted using quantum chemical based COSMO-RS methodology which gave the same trend as observed our scalar quantity calculation. Thereafter a qualitative measurement is doing by sigma profile analysis which gives complementary behavior between IL and coal that means highly miscible with each other.

Keywords: coal-ionic liquids cluster, COSMO-RS, DFT method, HOMO-LUMO interaction

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Authors: Olubukayo-Opeyemi Oyetayo, Oscar Mendez-Lucio, Andreas Bender, Hans Kiefer

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The thermal melting curve of a protein provides information on its conformational stability and could provide cues on its aggregation behavior. Naturally-occurring osmolytes have been shown to improve the thermal stability of most proteins in a concentration-dependent manner. They are therefore commonly employed as additives in therapeutic protein purification and formulation. A number of intertwined and seemingly conflicting mechanisms have been put forward to explain the observed stabilizing effects, the most prominent being the preferential exclusion mechanism. We attempted to probe and summarize molecular mechanisms for thermal stabilization of a monoclonal antibody (mAb) by developing quantitative structure-activity relationships using a rationally-selected library of 120 osmolyte-like compounds in the polyhydric alcohols, amino acids and methylamines classes. Thermal stabilization potencies were experimentally determined by thermal shift assays based on differential scanning fluorimetry. The cross-validated QSAR model was developed by partial least squares regression using descriptors generated from Molecular Operating Environment software. Careful evaluation of the results with the use of variable importance in projection parameter (VIP) and regression coefficients guided the selection of the most relevant descriptors influencing mAb thermal stability. For the mAb studied and at pH 7, the thermal stabilization effects of tested compounds correlated positively with their fractional polar surface area and inversely with their fractional hydrophobic surface area. We cannot claim that the observed trends are universal for osmolyte-protein interactions because of protein-specific effects, however this approach should guide the quick selection of (de)stabilizing compounds for a protein from a chemical library. Further work with a large variety of proteins and at different pH values would help the derivation of a solid explanation as to the nature of favorable osmolyte-protein interactions for improved thermal stability. This approach may be beneficial in the design of novel protein stabilizers with optimal property values, especially when the influence of solution conditions like the pH and buffer species and the protein properties are factored in.

Keywords: thermal stability, monoclonal antibodies, quantitative structure-activity relationships, osmolytes

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Authors: Alexander I. Dovgyallo, Evgeniy A. Zinoviev, Svetlana O. Nekrasova

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The most of works applied for the pulse tube converters contain the workflow description implemented through the use of mathematical models on stationary modes. However, the study of the thermoacoustic systems unsteady behavior in the start, stop, and acoustic load changes modes is in the particular interest. The aim of the present study was to develop a mathematical thermal excitation model of acoustic oscillations in pulse tube engine (PTE) as a small-scale scheme of pulse tube engine operating at atmospheric air. Unlike some previous works this standing wave configuration is a fully closed system. The improvements over previous mathematical models are the following: the model allows specifying any values of porosity for regenerator, takes into account the piston weight and the friction in the cylinder and piston unit, and determines the operating frequency. The numerical method is based on the relation equations between the pressure and volume velocity variables at the ends of each element of PTE which is recorded through the appropriate transformation matrix. A solution demonstrates that the PTE operation frequency is the complex value, and it depends on the piston mass and the dynamic friction due to its movement in the cylinder. On the basis of the determined frequency thermoacoustically induced heat transport and generation of acoustic power equations were solved for channel with temperature gradient on its ends. The results of numerical simulation demonstrate the features of the initialization process of oscillation and show that that generated acoustic power more than power on the steady mode in a factor of 3…4. But doesn`t mean the possibility of its further continuous utilizing due to its existence only in transient mode which lasts only for a 30-40 sec. The experiments were carried out on small-scale PTE. The results shows that the value of acoustic power is in the range of 0.7..1.05 W for the defined frequency range f = 13..18 Hz and pressure amplitudes 11..12 kPa. These experimental data are satisfactorily correlated with the numerical modeling results. The mathematical model can be straightforwardly applied for the thermoacoustic devices with variable temperatures of thermal reservoirs and variable transduction loads which are expected to occur in practical implementations of portable thermoacoustic engines.

Keywords: nonlinear processes, pulse tube engine, thermal excitation, standing wave

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Authors: R. Poonkuzhali, M. Y. Sanavullah, M. R. Gurupriya

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Opportunistic routing is used, where the network has the features like dynamic topology changes and intermittent network connectivity. In Delay Tolerant network or Disruption tolerant network opportunistic forwarding technique is widely used. The key idea of opportunistic routing is selecting forwarding nodes to forward data and coordination among these nodes to avoid duplicate transmissions. This paper gives the analysis of pros and cons of various opportunistic routing techniques used in MANET.

Keywords: ETX, opportunistic routing, PSR, throughput

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Authors: H. Parveen Begam, M. A. Maluk Mohamed

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Mobile Grid Computing is an environment that allows sharing and coordinated use of diverse resources in dynamic, heterogeneous and distributed environment using different types of electronic portable devices. In a grid environment the security issues are like authentication, authorization, message protection and delegation handled by GSI (Grid Security Infrastructure). Proving better security between mobile devices and grid infrastructure is a major issue, because of the open nature of wireless networks, heterogeneous and distributed environments. In a mobile grid environment, the individual computing devices may be resource-limited in isolation, as an aggregated sum, they have the potential to play a vital role within the mobile grid environment. Some adaptive methodology or solution is needed to solve the issues like authentication of a base station, security of information flowing between a mobile user and a base station, prevention of attacks within a base station, hand-over of authentication information, communication cost of establishing a session key between mobile user and base station, computing complexity of achieving authenticity and security. The sharing of resources of the devices can be achieved only through the trusted relationships between the mobile hosts (MHs). Before accessing the grid service, the mobile devices should be proven authentic. This paper proposes the dynamic certificate based mutual authentication protocol between two mobile hosts in a mobile grid environment. The certificate generation process is done by CA (Certificate Authority) for all the authenticated MHs. Security (because of validity period of the certificate) and dynamicity (transmission time) can be achieved through the secure service certificates. Authentication protocol is built on communication services to provide cryptographically secured mechanisms for verifying the identity of users and resources.

Keywords: mobile grid computing, certificate authority (CA), SSL/TLS protocol, secured service certificates

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Authors: Nirmal Kumar Verma, Pallavi Jha

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Terahertz (THz) radiation generation by propagation of two-color laser pulses in plasma is an active area of research due to its potential applications in various areas, including security screening, material characterization and spectroscopic techniques. Due to non ionizing nature and the ability to penetrate several millimeters, THz radiation is suitable for diagnosis of cancerous cells. Traditional THz emitters like optically active crystals when irradiated with high power laser radiation, are subject to material breakdown and hence low conversion efficiencies. This problem is not encountered in laser - plasma based THz radiation sources. The present paper is devoted to the simulation study of the enhanced THz radiation generation by propagation of two-color, linearly polarized laser pulses through magnetized plasma. The two laser pulses orthogonally polarized are co-propagating along the same direction. The direction of the external magnetic field is such that one of the two laser pulses propagates in the ordinary mode, while the other pulse propagates in the extraordinary mode through homogeneous plasma. A transverse electromagnetic wave with frequency in the THz range is generated due to the presence of the static magnetic field. It is observed that larger amplitude terahertz can be generated by mixing of ordinary and extraordinary modes of two-color laser pulses as compared with a single laser pulse propagating in the extraordinary mode.

Keywords: two-color laser pulses, terahertz radiation, magnetized plasma, ordinary and extraordinary mode

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Authors: Bassim Shaheen Bachy, Jörg Franke

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In this study, a three dimensional numerical heat transfer model has been used to simulate the laser structuring of polymer substrate material in the Three-Dimensional Molded Interconnect Device (3D MID) which is used in the advanced multi-functional applications. A finite element method (FEM) transient thermal analysis is performed using APDL (ANSYS Parametric Design Language) provided by ANSYS. In this model, the effect of surface heat source was modeled with Gaussian distribution, also the effect of the mixed boundary conditions which consist of convection and radiation heat transfers have been considered in this analysis. The model provides a full description of the temperature distribution, as well as calculates the depth and the width of the groove upon material removal at different set of laser parameters such as laser power and laser speed. This study also includes the experimental procedure to study the effect of laser parameters on the depth and width of the removal groove metal as verification to the modeled results. Good agreement between the experimental and the model results is achieved for a wide range of laser powers. It is found that the quality of the laser structure process is affected by the laser scan speed and laser power. For a high laser structured quality, it is suggested to use laser with high speed and moderate to high laser power.

Keywords: laser structuring, simulation, finite element analysis, thermal modeling

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Authors: K. Bhojnadh, M. Fiddler, D. Cheshire

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An investigation into the Kutta effect on the trailing edge of a subsonic aerofoil was conducted which led to an analysis using Ansys Fluent to determine the effect of flow separation over a NACA 0012 aerofoil. This aerofoil was subjected to oscillations to create an unsteady flow over the aerofoil, therefore, creating turbulence, with unsteady aerodynamics playing a key role to determine the flow regimes when the aerofoil is subjected to different angles of attack along with varying Reynolds numbers. Many theories were evolved to determine the flow parameters of a 2-D aerofoil in these unsteady conditions because they behave unpredictably at the trailing edge when subjected to a different angle of attack. The shear area observed in the boundary layer at the trailing edge tends towards an unsteady turbulent flow even at small angles of attack, creating drag as the flow separates, reducing the aerodynamic performance of aerofoil. In this paper, research was conducted to determine the effect of Kutta circulation over the aerofoil and the effect of that circulation in reducing the effect of pressure and boundary layer distribution over the aerofoil. The effect of circulation is observed by using Ansys Fluent by using varying flow parameters and differential schemes to observe the flow behaviour on the aerofoil. Initially, steady flow analysis was conducted on the aerofoil to determine the effect of circulation, and it was noticed that the effect of circulation could only be properly observed when the aerofoil is subjected to oscillations. Therefore, that was modelled by using Ansys user-defined functions, which define the motion of the aerofoil by creating a dynamic mesh on the aerofoil. Initial results were observed, and further development of the dynamic mesh functions in Ansys is taking place. This research will determine the overall basic principles of unsteady flow aerodynamics applied to the investigation of Kutta related circulation, and gives an indication regarding the generation of vortices which is discussed further in this paper.

Keywords: circulation, flow seperation, turbulence modelling, vortices

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Authors: Minjeong Kim, Seungchul Lee, Iman Janghorban Esfahani, Jeong Tai Kim, ChangKyoo Yoo

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A trajectory of set-point of ventilation control systems plays an important role for efficient ventilation inside subway stations since it affects the level of indoor air pollutants and ventilation energy consumption. To maintain indoor air quality (IAQ) at a comfortable range with lower ventilation energy consumption, the optimal trajectory of the ventilation control system needs to be determined. The concentration of air pollutants inside the station shows a diurnal variation in accordance with the variations in the number of passengers and subway frequency. To consider the diurnal variation of IAQ, an iterative dynamic programming (IDP) that searches for a piecewise control policy by separating whole duration into several stages is used. When outdoor air is contaminated by pollutants, it enters the subway station through the ventilation system, which results in the deteriorated IAQ and adverse effects on passenger health. In this study, to consider the influence of outdoor air quality (OAQ), a new performance index of the IDP with the passenger health risk and OAQ is proposed. This study was carried out for an underground subway station at Seoul Metro, Korea. The optimal set-points of the ventilation control system are determined every 3 hours, then, the ventilation controller adjusts the ventilation fan speed according to the optimal set-point changes. Compared to manual ventilation system which is operated irrespective of the OAQ, the IDP-based ventilation control system saves 3.7% of the energy consumption. Compared to the fixed set-point controller which is operated irrespective of the IAQ diurnal variation, the IDP-based controller shows better performance with a 2% decrease in energy consumption, maintaining the comfortable IAQ range inside the station.

Keywords: indoor air quality, iterative dynamic algorithm, outdoor air information, ventilation control system

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Authors: Chandrashekhar Bhat, Dilifa Jossley Noronha, Faber A. Saldana

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Transportation of long turbine blades from one place to another is a difficult process. Hence a feasibility study of modularization of wind turbine blade was taken from structural standpoint through finite element analysis. Initially, a non-segmented blade is modeled and its structural behavior is evaluated to serve as reference. The resonant, static bending and fatigue tests are simulated in accordance with IEC61400-23 standard for comparison purpose. The non-segmented test blade is separated at suitable location based on trade off studies and the segments are joined with an innovative double strap bonded joint configuration. The adhesive joint is modeled by adopting cohesive zone modeling approach in ANSYS. The developed blade model is analyzed for its structural response through simulation. Performances of both the blades are found to be similar, which indicates that, efficient segmentation of the long blade is possible which facilitates easy transportation of the blades and on site reassembling. The location selected for segmentation and adopted joint configuration has resulted in an efficient segmented blade model which proves the methodology adopted for segmentation was quite effective. The developed segmented blade appears to be the viable alternative considering its structural response specifically in fatigue within considered assumptions.

Keywords: modularization, fatigue, cohesive zone modeling, wind turbine blade

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Authors: Tytus Tulwin, Adam Majczak

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In aviation most important systems that impact the aircraft flight safety are duplicated. The ASz-62IR aircraft radial engine consists of two spark plugs powered by two separate magnetos. The relative difference in spark timing has an influence on the combustion process. The retardation of the second spark relative to the first spark was analyzed. The CFD simulation was developed as a multicycle transient model. Two independent spark sources imitate two flame fronts after an ignition period. It makes the combustion process shorter but only for certain range of second spark retardation. The model was validated by the in-cylinder pressure comparison. Combustion parameters were analyzed for different second spark retardation values. It was found that the most advantageous ignition timing in means of performance is simultaneous ignition. Nevertheless, for this engine the ignition time of the second spark plug is greatly retarded eliminating the advantageous performance influence. The reason behind this is maintaining high ignition certainty for all engine running conditions and for whole operating rpm range. In aviation the engine reliability is more important than its performance. Introducing electronic ignition system can yield from simultaneous ignition timing by increasing the engine performance and providing good reliability for all flight conditions. This work has been financed by the Polish National Centre for Research and Development, INNOLOT, under Grant Agreement No. INNOLOT/I/1/NCBR/2013.

Keywords: CFD, combustion, ignition, simulation, timing

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Authors: Patrick Mapulanga, Chisomo Petros Ganya

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Purpose: This study aimed to investigate the integration of Simulation-Based Education (SBE) into nursing and midwifery curricula in resource-constrained countries using Malawi as a case study. The purpose of this study is to assess the extent to which SBE is mentioned in curricula and explore the associated content, assessment criteria, and guidelines. Methodology: The research methodology involved a desk study of nursing and midwifery curricula in Malawi. A comprehensive review was conducted to identify references to SBE by examining documents such as official curriculum guides, syllabi, and educational policies. The focus is on understanding the prevalence of SBE without delving into the specific content or assessment details. Findings: The findings revealed that SBE is indeed mentioned in the nursing and midwifery curricula in Malawi; however, there is a notable absence of detailed content and assessment criteria. While acknowledgement of SBE is a positive step, the lack of specific guidelines poses a challenge to its effective implementation and assessment within the educational framework. Conclusion: The study concludes that although the recognition of SBE in Malawian nursing and midwifery curricula signifies a potential openness to innovative learning strategies, the absence of detailed content and assessment criteria raises concerns about the practical application of SBE. Addressing this gap is crucial for harnessing the full transformative potential of SBE in resource-constrained environments. Areas for Further Research: Future research endeavours should focus on a more in-depth exploration of the content and assessment criteria related to SBE in nursing and midwifery curricula. Investigating faculty perspectives and students’ experiences with SBE could provide valuable insights into the challenges and opportunities associated with its implementation. Study Limitations and Implications: The study's limitations include reliance on desk-based analysis, which limits the depth of understanding regarding SBE implementation. Despite this constraint, the implications of the findings underscore the need for curriculum developers, educators, and policymakers to collaboratively address the gaps in SBE integration and ensure a comprehensive and effective learning experience for nursing and midwifery students in resource-constrained countries.

Keywords: simulation based education, transformative learning, nursing and midwifery, curricula, Malawi

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Authors: Samuel Knox, Verdon Crann, Peyman Amiri, William Crowther

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There exists a shortage of open-source firmware for allowing researchers to focus on implementing high-level planning and control strategies for multi aerial robotic systems in simulation and experiment. Within this body of work, practical firmware is presented, which performs all supplementary tasks, including communications, pre and post-experiment procedures, and emergency safety measures. This allows researchers to implement high-level planning and control algorithms for path planning, traffic management, flight formation and swarming of aerial robots. The framework is built in Python using the MAVSDK library, which is compatible with flight controllers running PX4 firmware and onboard computers based on Linux. Communication is performed using Wi-Fi and the MQTT protocol, currently implemented using a centralized broker. Finally, a graphical user interface (GUI) has been developed to send general commands and monitor the agents. This framework enables researchers to prepare customized planning and control algorithms in a modular manner. Studies can be performed experimentally and in simulation using PX4 software in the loop (SITL) and the Gazebo simulator. An example experimental use case of the framework is presented using novel distributed planning and control strategies. The demonstration is performed using off-the-shelf components and minimal setup.

Keywords: aerial robotics, distributed framework, experimental, planning and control

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Authors: Un-Hwan Park, Jun-Hyeok Heo, In-Sung Lee, Tae-Hyeon Oh, Dae-Kyu Park

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Sound absorbing material is used as automotive interior material. Sound absorption coefficient should be predicted to design it. But it is difficult to predict sound absorbing coefficient because it is comprised of several material layers. So, its targets are achieved through many experimental tunings. It causes a lot of cost and time. In this paper, we propose the process to estimate the sound absorption coefficient with multi-layer structure. In order to estimate the coefficient, physical properties of each material are used. These properties also use predicted values by Foam-X software using the sound absorption coefficient data measured by impedance tube. Since there are many physical properties and the measurement equipment is expensive, the values predicted by software are used. Through the measurement of the sound absorption coefficient of each material, its physical properties are calculated inversely. The properties of each material are used to calculate the sound absorption coefficient of the multi-layer material. Since the absorption coefficient of multi-layer can be calculated, optimization design is possible through simulation. Then, we will compare and analyze the calculated sound absorption coefficient with the data measured by scaled reverberation chamber and impedance tubes for a prototype. If this method is used when developing automotive interior materials with multi-layer structure, the development effort can be reduced because it can be optimized by simulation. So, cost and time can be saved.

Keywords: sound absorption material, sound impedance tube, sound absorption coefficient, optimization design

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Authors: Yuhei Kunihiro, Sorin V. Sabau, Kazuhiro Shibuya

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We study the molecular evolution of insulin from the metric geometry point of view. In mathematics, and particularly in geometry, distances and metrics between objects are of fundamental importance. Using a weaker notion than the classical distance, namely the weighted quasi-metrics, one can study the geometry of biological sequences (DNA, mRNA, or proteins) space. We analyze from the geometrical point of view a family of 60 insulin homologous sequences ranging on a large variety of living organisms from human to the nematode C. elegans. We show that the distances between sequences provide important information about the evolution and function of insulin.

Keywords: metric geometry, evolution, insulin, C. elegans

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Authors: V. Radulescu, S. Dumitru

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Introduction: Determination of the temperature field inside a fluid in motion has many practical issues, especially in the case of turbulent flow. The phenomenon is greater when the solid walls have a different temperature than the fluid. The turbulent heat and mass transfer have an essential role in case of the thermal pollution, as it was the recorded during the damage of the Thermoelectric Power-plant Oradea (closed even today). Basic Methods: Solving the theoretical turbulent thermal pollution represents a particularly difficult problem. By using the semi-empirical theories or by simplifying the made assumptions, based on the experimental measurements may be assured the elaboration of the mathematical model for further numerical simulations. The three zones of flow are analyzed separately: the vicinity of the solid wall, the turbulent transition zone, and the turbulent core. For each area are determined the distribution law of temperature. It is determined the dependence of between the Stanton and Prandtl numbers with correction factors, based on measurements experimental. Major Findings/Results: The limitation of the laminar thermal substrate was determined based on the theory of Landau and Levice, using the assumption that the longitudinal component of the velocity pulsation and the pulsation’s frequency varies proportionally with the distance to the wall. For the calculation of the average temperature, the formula is used a similar solution as for the velocity, by an analogous mediation. On these assumptions, the numerical modeling was performed with a gradient of temperature for the turbulent flow in pipes (intact or damaged, with cracks) having 4 different diameters, between 200-500 mm, as there were in the Thermoelectric Power-plant Oradea. Conclusions: It was made a superposition between the molecular viscosity and the turbulent one, followed by addition between the molecular and the turbulent transfer coefficients, necessary to elaborate the theoretical and the numerical modeling. The concept of laminar boundary layer has a different thickness when it is compared the flow with heat transfer and that one without a temperature gradient. The obtained results are within the margin of error of 5%, between the semi-empirical classical theories and the developed model, based on the experimental data. Finally, it is obtained a general correlation between the Stanton number and the Prandtl number, for a specific flow (with associated Reynolds number).

Keywords: experimental measurements, numerical correlations, thermal pollution through pipelines, turbulent thermal flow

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Authors: Fatemeh Deldarabdolmaleki, Mohamad Fakri Zaky Bin Ja'afar

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This paper presents fenestration analysis to study the balance between utilizing daylight and eliminating the disturbing parameters in a private office room with interior venetian blinds taking into account different slat angles. Mean luminance of the scene and window, luminance ratio of the workplane and window, work plane illumination and daylight glare probability(DGP) were calculated as a function of venetian blind design properties. Recently developed software, analyzing High Dynamic Range Images (HDRI captured by CCD camera), such as radiance based evalglare and hdrscope help to investigate luminance-based metrics. A total of Eight-day measurement experiment was conducted to investigate the impact of different venetian blind angles in an office environment under daylight condition in Serdang, Malaysia. Detailed result for the selected case study showed that artificial lighting is necessary during the morning session for Malaysian buildings with southwest windows regardless of the venetian blind’s slat angle. However, in some conditions of afternoon session the workplane illuminance level exceeds the maximum illuminance of 2000 lx such as 10° and 40° slat angles. Generally, a rising trend is discovered toward mean window luminance level during the day. All the conditions have less than 10% of the pixels exceeding 2000 cd/m² before 1:00 P.M. However, 40% of the selected hours have more than 10% of the scene pixels higher than 2000 cd/m² after 1:00 P.M. Surprisingly in no blind condition, there is no extreme case of window/task ratio, However, the extreme cases happen for 20°, 30°, 40° and 50° slat angles. As expected mean window luminance level is higher than 2000 cd/m² after 2:00 P.M for most cases except 60° slat angle condition. Studying the daylight glare probability, there is not any DGP value higher than 0.35 in this experiment, due to the window’s direction, location of the building and studied workplane. Specifically, this paper reviews different blind angle’s response to the suggested metrics by the previous standards, and finally conclusions and knowledge gaps are summarized and suggested next steps for research are provided. Addressing these gaps is critical for the continued progress of the energy efficiency movement.

Keywords: daylighting, office environment, energy simulation, venetian blind

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Authors: Mahdi GoharRokhi, Mohammad H. Ruhipour, Mohammad R. ZamaniZadeh, Mohsen Maleki, Yusef Shamsayi, Mahdi FarhaniNejad, Farzad FarrokhZadeh

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Possessing massive resources of natural gas and petroleum, Iran has a special place among all other oil producing countries, according to international institutions of energy. In order to use these resources, development and functioning optimization of refineries and industrial units is mandatory. Heat exchanger is one of the most important and strategic equipment which its key role in the process of production is clear to everyone. For instance, if the temperature of a processing fluid is not set as needed by heat exchangers, the specifications of desired product can change profoundly. Crude oil enters a network of heat exchangers in atmospheric distillation section before getting into the distillation tower; in this case, well-functioning of heat exchangers can significantly affect the operation of distillation tower. In this paper, different scenarios for pre-heating of oil are studied using oil and gas simulation software, and the results are discussed. As we reviewed various scenarios, adding a heat exchanger to pre-heating network is proposed as the most efficient factor in improving all governing parameters of the tower i.e. temperature, pressure, and reflux rate. This exchanger is embedded in crude oil’s path. Crude oil enters the exchanger after E-101 and exchanges heat with discharging kerosene pump around from E-136. As depicted in the results, it will efficiently assist the improvement of process operation and side expenses.

Keywords: atmospheric distillation unit, heat exchanger, preheat, simulation

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Authors: Kuan-Jen Lai, Fang-Yi Lin, Shang-Rong Huang, Yun-Zheng Zeng, Po-Chieh Hsu, Jay Wu

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The normalized glandular dose (DgN) estimates the energy deposition of mammography in clinical practice. The Monte Carlo simulations frequently use uniformly mixed phantom for calculating the conversion factor. However, breast tissues are not uniformly distributed, leading to errors of conversion factor estimation. This study constructed a three-layer phantom to estimated more accurate of normalized glandular dose. In this study, MCNP code (Monte Carlo N-Particles code) was used to create the geometric structure. We simulated three types of target/filter combinations (Mo/Mo, Mo/Rh, Rh/Rh), six voltages (25 ~ 35 kVp), six HVL parameters and nine breast phantom thicknesses (2 ~ 10 cm) for the three-layer mammographic phantom. The conversion factor for 25%, 50% and 75% glandularity was calculated. The error of conversion factors compared with the results of the American College of Radiology (ACR) was within 6%. For Rh/Rh, the difference was within 9%. The difference between the 50% average glandularity and the uniform phantom was 7.1% ~ -6.7% for the Mo/Mo combination, voltage of 27 kVp, half value layer of 0.34 mmAl, and breast thickness of 4 cm. According to the simulation results, the regression analysis found that the three-layer mammographic phantom at 0% ~ 100% glandularity can be used to accurately calculate the conversion factors. The difference in glandular tissue distribution leads to errors of conversion factor calculation. The three-layer mammographic phantom can provide accurate estimates of glandular dose in clinical practice.

Keywords: Monte Carlo simulation, mammography, normalized glandular dose, glandularity

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Authors: Muqdad Al-Juboori, Bithin Datta

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Hydraulic structures such as gravity dams are classified as essential structures, and have the vital role in providing strong and safe water resource management. Three major aspects must be considered to achieve an effective design of such a structure: 1) The building cost, 2) safety, and 3) accurate analysis of seepage characteristics. Due to the complexity and non-linearity relationships of the seepage process, many approximation theories have been developed; however, the application of these theories results in noticeable errors. The analytical solution, which includes the difficult conformal mapping procedure, could be applied for a simple and symmetrical problem only. Therefore, the objectives of this paper are to: 1) develop a surrogate model based on numerical simulated data using SEEPW software to approximately simulate seepage process related to a hydraulic structure, 2) develop and solve a linked simulation-optimization model based on the developed surrogate model to describe the seepage occurring under a concrete gravity dam, in order to obtain optimum and safe design at minimum cost. The result shows that the linked simulation-optimization model provides an efficient and optimum design of concrete gravity dams.

Keywords: artificial neural network, concrete gravity dam, genetic algorithm, seepage analysis

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Authors: Amal G. Kurian

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The use of mathematical modeling has seen a considerable boost in recent times with the development of many advanced algorithms and mathematical modeling capabilities. The advantages this method has over other methods are that they are much closer to standard physics theories and thus represent a better theoretical model. They take lesser solving time and have the ability to change various parameters for optimization, which is a big advantage, especially in automotive industry. This thesis work focuses on a thorough investigation of the effects of vehicle speed and road roughness on a heavy commercial vehicle ride and structural dynamic responses. Since commercial vehicles are kept in operation continuously for longer periods of time, it is important to study effects of various physical conditions on the vehicle and its user. For this purpose, various experimental as well as simulation methodologies, are adopted ranging from experimental transfer path analysis to various road scenario simulations. To effectively investigate and eliminate several causes of unwanted responses, an efficient and robust technique is needed. Carrying forward this motivation, the present work focuses on the development of a mathematical model of a 4-axle configuration heavy commercial vehicle (HCV) capable of calculating responses of the vehicle on different road PSD inputs and vehicle speeds. Outputs from the model will include response transfer functions and PSDs and wheel forces experienced. A MATLAB code will be developed to implement the objectives in a robust and flexible manner which can be exploited further in a study of responses due to various suspension parameters, loading conditions as well as vehicle dimensions. The thesis work resulted in quantifying the effect of various physical conditions on ride comfort of the vehicle. An increase in discomfort is seen with velocity increase; also the effect of road profiles has a considerable effect on comfort of the driver. Details of dominant modes at each frequency are analysed and mentioned in work. The reduction in ride height or deflection of tire and suspension with loading along with load on each axle is analysed and it is seen that the front axle supports a greater portion of vehicle weight while more of payload weight comes on fourth and third axles. The deflection of the vehicle is seen to be well inside acceptable limits.

Keywords: mathematical modeling, HCV, suspension, ride analysis

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Authors: Teng Li, Kamran Mohseni

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This paper presents an inviscid regularization technique for the incompressible two-phase flow simulations. This technique is known as observable method due to the understanding of observability that any feature smaller than the actual resolution (physical or numerical), i.e., the size of wire in hotwire anemometry or the grid size in numerical simulations, is not able to be captured or observed. Differ from most regularization techniques that applies on the numerical discretization, the observable method is employed at PDE level during the derivation of equations. Difficulties in the simulation and analysis of realistic fluid flow often result from discontinuities (or near-discontinuities) in the calculated fluid properties or state. Accurately capturing these discontinuities is especially crucial when simulating flows involving shocks, turbulence or sharp interfaces. Over the past several years, the properties of this new regularization technique have been investigated that show the capability of simultaneously regularizing shocks and turbulence. The observable method has been performed on the direct numerical simulations of shocks and turbulence where the discontinuities are successfully regularized and flow features are well captured. In the current paper, the observable method will be extended to two-phase interfacial flows. Multiphase flows share the similar features with shocks and turbulence that is the nonlinear irregularity caused by the nonlinear terms in the governing equations, namely, Euler equations. In the direct numerical simulation of two-phase flows, the interfaces are usually treated as the smooth transition of the properties from one fluid phase to the other. However, in high Reynolds number or low viscosity flows, the nonlinear terms will generate smaller scales which will sharpen the interface, causing discontinuities. Many numerical methods for two-phase flows fail at high Reynolds number case while some others depend on the numerical diffusion from spatial discretization. The observable method regularizes this nonlinear mechanism by filtering the convective terms and this process is inviscid. The filtering effect is controlled by an observable scale which is usually about a grid length. Single rising bubble and Rayleigh-Taylor instability are studied, in particular, to examine the performance of the observable method. A pseudo-spectral method is used for spatial discretization which will not introduce numerical diffusion, and a Total Variation Diminishing (TVD) Runge Kutta method is applied for time integration. The observable incompressible Euler equations are solved for these two problems. In rising bubble problem, the terminal velocity and shape of the bubble are particularly examined and compared with experiments and other numerical results. In the Rayleigh-Taylor instability, the shape of the interface are studied for different observable scale and the spike and bubble velocities, as well as positions (under a proper observable scale), are compared with other simulation results. The results indicate that this regularization technique can potentially regularize the sharp interface in the two-phase flow simulations

Keywords: Euler equations, incompressible flow simulation, inviscid regularization technique, two-phase flow

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Authors: Leila Rashidian, Abbas Ebrahimi

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The development of industrial activities, increase in fossil fuel consumption, vehicles, destruction of forests and grasslands, changes in land use, and population growth have caused to increase the amount of greenhouse gases especially CO₂ in the atmosphere in recent decades. This has led to global warming and climate change. In the present paper, we have investigated the trend of climate change according to the data simulation during the time interval of 2010-2030 in the Fars province. In this research, the daily climatic parameters such as maximum and minimum temperature, precipitation and number of sunny hours during the 1977-2008 time interval for synoptic stations of Shiraz and Abadeh and during 1995-2008 for Lar stations and also the output of HADCM₃ model in 2010-2030 time interval have been used based on the A₂ propagation scenario. The results of the model show that the average temperature will increase by about 1 degree centigrade and the amount of precipitation will increase by 23.9% compared to the observational data. In conclusion, according to the temperature increase in this province, the amount of precipitation in the form of snow will be reduced and precipitations often will occur in the form of rain. This 1-degree centigrade increase during the season will reduce production by 6 to 10% because of shortening the growing period of wheat.

Keywords: climate change, Lars WG, HADCM3, Gillan province, climatic parameters, A2 scenario

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Authors: Bruno Baptista, Andreia S. R. Oliveira, Patricia V. Mendonca, Jorge F. J. Coelho, Fani Sousa

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Drug delivery systems are designed to allow adequate protection and controlled delivery of drugs to specific locations. These systems aim to reduce side effects and control the biodistribution profile of drugs, thus improving therapeutic efficacy. This study involved the synthesis of polymeric nanoparticles, based on amphiphilic diblock copolymers, comprising a biocompatible, poly (oligo (ethylene oxide) methyl ether methacrylate (POEOMA) as hydrophilic segment and a pH-sensitive block, the poly (2-diisopropylamino)ethyl methacrylate) (PDPA). The objective of this work was the development of polymeric pH-responsive nanoparticles to encapsulate and carry small RNAs as a model to further develop non-coding RNAs delivery systems with therapeutic value. The responsiveness of PDPA to pH allows the electrostatic interaction of these copolymers with nucleic acids at acidic pH, as a result of the protonation of the tertiary amine groups of this polymer at pH values below its pKa (around 6.2). Initially, the molecular weight parameters and chemical structure of the block copolymers were determined by size exclusion chromatography (SEC) and nuclear magnetic resonance (1H-NMR) spectroscopy, respectively. Then, the complexation with small RNAs was verified, generating polyplexes with sizes ranging from 300 to 600 nm and with encapsulation efficiencies around 80%, depending on the molecular weight of the polymers, their composition, and concentration used. The effect of pH on the morphology of nanoparticles was evaluated by scanning electron microscopy (SEM) being verified that at higher pH values, particles tend to lose their spherical shape. Since this work aims to develop systems for the delivery of non-coding RNAs, studies on RNA protection (contact with RNase, FBS, and Trypsin) and cell viability were also carried out. It was found that they induce some protection against constituents of the cellular environment and have no cellular toxicity. In summary, this research work contributes to the development of pH-sensitive polymers, capable of protecting and encapsulating RNA, in a relatively simple and efficient manner, to further be applied on drug delivery to specific sites where pH may have a critical role, as it can occur in several cancer environments.

Keywords: drug delivery systems, pH-responsive polymers, POEOMA-b-PDPA, small RNAs

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Authors: Aleš Florian, Lenka Ševelová

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Complex sensitivity analysis of stresses in a concrete slab of the real type of rigid pavement made from recycled materials is performed. The computational model of the pavement is designed as a spatial (3D) model, is based on a nonlinear variant of the finite element method that respects the structural nonlinearity, enables to model different arrangements of joints, and the entire model can be loaded by the thermal load. Interaction of adjacent slabs in joints and contact of the slab and the subsequent layer are modeled with the help of special contact elements. Four concrete slabs separated by transverse and longitudinal joints and the additional structural layers and soil to the depth of about 3m are modeled. The thickness of individual layers, physical and mechanical properties of materials, characteristics of joints, and the temperature of the upper and lower surface of slabs are supposed to be random variables. The modern simulation technique Updated Latin Hypercube Sampling with 20 simulations is used. For sensitivity analysis the sensitivity coefficient based on the Spearman rank correlation coefficient is utilized. As a result, the estimates of influence of random variability of individual input variables on the random variability of principal stresses s1 and s3 in 53 points on the upper and lower surface of the concrete slabs are obtained.

Keywords: concrete, FEM, pavement, sensitivity, simulation

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Authors: Jirod Chaisan, Somchai Maneewan, Chantana Punlek, Ninnart Rachapradit, Surapong Chirarattananon, Pattana Rakkwamsuk

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In this paper, simulation modeling of heat transfer, air flow and distribution emitted from CO2 was performed in a regenerated air. The study room was divided in 3 types: common room, small lecture room and large lecture room under evaluated condition in two case: released and unreleased CO2 including of used hybrid air ventilation system for regenerated air under Thailand climate conditions. The carbon dioxide was located on the center of the room and released rate approximately 900-1200 ppm corresponded with indoor air quality standard (IAQs). The indoor air in the thermal comfort zone was calculated and simulated with the numerical method that using real data from the handbook guideline. The results of the study showed that in the case of hybrid air ventilation system explained thermal and CO2 distribution due to the system was adapted significantly in the comfort zone. The results showed that when CO2 released on the center of the other room, the CO2 high concentration in comfort zone so used hybrid air ventilation that decreased CO2 with regeneration air including of reduced temperature indoor. However, the study is simulation modeling and guideline only so the future should be the experiment of hybrid air ventilation system for evaluated comparison of the systems.

Keywords: air ventilation, indoor air quality, thermal comfort, thermoelectric, photovoltaic, dehumidify

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Authors: Babatunde J. Falaye

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In this study, we obtain the approximate analytical solutions of the radial Schrödinger equation for the Deng-Fan diatomic molecular potential by using exact quantization rule approach. The wave functions have been expressed by hypergeometric functions via the functional analysis approach. An extension to rotational-vibrational energy eigenvalues of some diatomic molecules are also presented. It is shown that the calculated energy levels are in good agreement with the ones obtained previously E_nl-D (shifted Deng-Fan).

Keywords: Schrödinger equation, exact quantization rule, functional analysis, Deng-Fan potential

Procedia PDF Downloads 500