Search results for: first-principle molecular dynamics simulation of multiscale shock technique

Authors: Mahmoud A. Abdulhamid

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Poly(ether-ether-ketone) (PEEK) has received increased attention due to its outstanding performance in different membrane applications including gas and liquid separation. However, it suffers from a semi-crystalline morphology, bad solubility and low porosity. To fabricate membranes from PEEK, the usage of harsh acid such as sulfuric acid is essential, regardless its hazardous properties. In this work, we report the molecular design of poly(ether-ether-ketones) (iPEEKs) with intrinsic porosity character, by incorporating kinked units into PEEK backbone such as spirobisindane, Tröger's base, and triptycene. The porous polymers were used to fabricate stable membranes for organic solvent nanofiltration application. To better understand the mechanism, we conducted molecular dynamics simulations to evaluate the possible interactions between the polymers and the solvents. Notable enhancement in separation performance was observed confirming the importance of molecular engineering of high-performance polymers. The iPEEKs demonstrated good solubility in polar aprotic solvents, a high surface area of 205–250 m² g⁻¹, and excellent thermal stability. Mechanically flexible nanofiltration membranes were prepared from N-methyl-2-pyrrolidone dope solution at iPEEK concentrations of 19–35 wt%. The molecular weight cutoff of the membranes was fine-tuned in the range of 450–845 g mol⁻¹ displaying 2–6 fold higher permeance (3.57–11.09 L m⁻² h⁻¹ bar⁻¹) than previous reports. The long-term stabilities were demonstrated by a 7 day continuous cross-flow filtration.

Keywords: molecular engineering, polymer synthesis, membrane fabrication, liquid separation

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Authors: Jyothi Nagraj, Sudeshna Mukherjee, Rajdeep Chowdhury

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Autophagy has recently been linked with cancer cell survival post drug insult contributing to acquisition of resistance. However, the molecular signaling governing autophagic survival response is poorly explored. In our study, in osteosarcoma (OS) cells cisplatin shock was found to activate both MAPK and autophagy signaling. An activation of JNK and autophagy acted as pro-survival strategy, while ERK1/2 triggered apoptotic signals upon cisplatin stress. An increased sensitivity of the cells to cisplatin was obtained with simultaneous inhibition of both autophagy and JNK pathway. Furthermore, we observed that the autophagic stimulation upon drug stress regulates other developmentally active signaling pathways like the Hippo pathway in OS cells. Cisplatin resistant cells were thereafter developed by repetitive drug exposure followed by clonal selection. Basal levels of autophagy were found to be high in resistant cells to. However, the signaling mechanism leading to autophagic up-regulation and its regulatory effect differed in OS cells upon attaining drug resistance. Our results provide valuable clues to regulatory dynamics of autophagy that can be considered for development of improved therapeutic strategy against resistant type cancers.

Keywords: JNK, autophagy, drug resistance, cancer

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Authors: Sara Mosallanejad, Bogdan Z. Dlugogorski, Jeff Gore, Mohammednoor Altarawneh

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Ammonium nitrate (NH­₄NO₃, AN) is commonly used as the main component of AN emulsion and fuel oil (ANFO) explosives, that use extensively in civilian and mining operations for underground development and tunneling applications. The emulsion formulation and wettability of AN prills, which affect the physical stability and detonation of ANFO, highly depend on the surface tension, density, viscosity of the used liquid. Therefore, for engineering applications of this material, the determination of density and surface tension of concentrated aqueous solutions of AN is essential. The molecular dynamics (MD) simulation method have been used to investigate the density and the surface tension of high concentrated ammonium nitrate solutions; up to its solubility limit in water. Non-polarisable models for water and ions have carried out the simulations, and the electronic continuum correction model (ECC) uses a scaling of the charges of the ions to apply the polarisation implicitly into the non-polarisable model. The results of calculated density and the surface tension of the solutions have been compared to available experimental values. Our MD simulations show that the non-polarisable model with full-charge ions overestimates the experimental results while the reduce-charge model for the ions fits very well with the experimental data. Ions in the solutions show repulsion from the interface using the non-polarisable force fields. However, when charges of the ions in the original model are scaled in line with the scaling factor of the ECC model, the ions create a double ionic layer near the interface by the migration of anions toward the interface while cations stay in the bulk of the solutions. Similar ions orientations near the interface were observed when polarisable models were used in simulations. In conclusion, applying the ECC model to the non-polarisable force field yields the density and surface tension of the AN solutions with high accuracy in comparison to the experimental measurements.

Keywords: ammonium nitrate, electronic continuum correction, non-polarisable force field, surface tension

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Authors: Oliver Mărunţălu, Gheorghe Lăzăroiu, Elena Elisabeta Manea, Dana Andreya Bondrea, Lăcrămioara Diana Robescu

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This paper presents the results obtained by numerical simulation of the pollutants dispersion in the atmosphere coming from the evacuation of combustion gases resulting from the fuel combustion used by electric thermal power plant using the software ANSYS CFX-CFD. The model uses the Navier-Stokes equation to simulate the dispersion of pollutants in the atmosphere. We considered as important factors in elaboration of simulation the atmospheric conditions (pressure, temperature, wind speed, wind direction), the exhaust velocity of the combustion gases, chimney height and the obstacles (buildings). Using the air quality monitoring stations we have measured the concentrations of main pollutants (SO2, NOx and PM). The pollutants were monitored over a period of 3 months, after that we calculated the average concentration, which is used by the software. The concentrations are: 8.915 μg/m3 (NOx), 9.587 μg/m3 (SO2) and 42 μg/m3 (PM). A comparison of test data with simulation results demonstrated that CFX was able to describe the dispersion of the pollutant as well the concentration of this pollutants in the atmosphere.

Keywords: air pollutants, computational fluid dynamics, dispersion, simulation

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Authors: Nor Mazlin Zahari, Lian Gan, Xuerui Mao

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

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

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Authors: Jooyoung Park, Junkyeong Kim, Aoqi Zhang, Seunghee Park

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Non-destructive testing on cable is in great demand due to safety accidents at sites where many equipments using cables are installed. In this paper, the quantitative change of the obtained signal was analyzed using a magnetic flux leakage (MFL) method. A two-dimensional simulation was conducted with a FEM model replicating real elevator cables. The simulation data were compared for three parameters (depth of defect, width of defect and inspection velocity). Then, an experiment on same conditions was carried out to verify the results of the simulation. Signals obtained from both the simulation and the experiment were transformed to characterize the properties of the damage. Throughout the results, a cable damage detection based on an MFL method was confirmed to be feasible. In further study, it is expected that the MFL signals of an entire specimen will be gained and visualized as well.

Keywords: magnetic flux leakage (mfl), cable damage detection, non-destructive testing, numerical simulation

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Authors: Yoon- Ho Shin, Jin-Seung Choi, Dong-Won Kang, Jeong-Woo Seo, Joo-Hack Lee, Ju-Young Kim, Dae-Hyeok Kim, Seung-Tae Yang, Gye-Rae Tack

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It is difficult to study the effect of various variables on cycle fitting through actual experiment. To overcome such difficulty, the forward dynamics of a musculoskeletal model was applied to cycle fitting in this study. The measured EMG data were compared with the muscle activities of the musculoskeletal model through forward dynamics. EMG data were measured from five cyclists who do not have musculoskeletal diseases during three minutes pedaling with a constant load (150 W) and cadence (90 RPM). The muscles used for the analysis were the Vastus Lateralis (VL), Tibialis Anterior (TA), Bicep Femoris (BF), and Gastrocnemius Medial (GM). Person’s correlation coefficients of the muscle activity patterns, the peak timing of the maximum muscle activities, and the total muscle activities were calculated and compared. BIKE3D model of AnyBody (Anybodytech, Denmark) was used for the musculoskeletal model simulation. The comparisons of the actual experiments with the simulation results showed significant correlations in the muscle activity patterns (VL: 0.789, TA: 0.503, BF: 0.468, GM: 0.670). The peak timings of the maximum muscle activities were distributed at particular phases. The total muscle activities were compared with the normalized muscle activities, and the comparison showed about 10% difference in the VL (+10%), TA (+9.7%), and BF (+10%), excluding the GM (+29.4%). Thus, it can be concluded that muscle activities of model & experiment showed similar results. The results of this study indicated that it was possible to apply the simulation of further improved musculoskeletal model to cycle fitting.

Keywords: musculoskeletal modeling, EMG, cycle fitting, simulation

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Authors: Cheng Sheng, Yuemin Zhao, Chenlong Duan

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Air dense medium fluidized bed is a typical application of fluidization techniques for coal particle separation in arid areas, where it is costly to implement wet coal preparation technologies. In the last three decades, air dense medium fluidized bed, as an efficient dry coal separation technique, has been studied in many aspects, including energy and mass transfer, hydrodynamics, bubbling behaviors, etc. Despite numerous researches have been published, the fluidization features, especially dual dense medium fluidization features have been rarely reported. In dual dense medium fluidized beds, different combinations of different dense mediums play a significant role in fluidization quality variation, thus influencing coal separation efficiency. Moreover, to what extent different dense mediums mix and to what extent the two-component particulate mixture affects the fluidization performance and quality have been in suspense. The proposed work attempts to reveal underlying mechanisms of generation and evolution of two-component particulate mixture in the fluidization process. Based on computational fluid dynamics methods and discrete particle modelling, movement and evolution of dual dense mediums in air dense medium fluidized bed have been simulated. Dual dense medium fluidization experiments have been conducted. Electrical capacitance tomography was employed to investigate the distribution of two-component mixture in experiments. Underlying mechanisms involving two-component particulate fluidization are projected to be demonstrated with the analysis and comparison of simulation and experimental results.

Keywords: air dense medium fluidized bed, particle separation, computational fluid dynamics, discrete particle modelling

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Authors: Neslihan Demirci, Serdar Durdağı

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Mycobacterium tuberculosis is still a worldwide disease-causing agent that, according to WHO, led to the death of 1.5 million people from tuberculosis (TB) in 2020. The bacteria reside in macrophages located specifically in the lung. There is a known quadruple drug therapy regimen for TB consisting of isoniazid (INH), rifampin (RIF), pyrazinamide (PZA), and ethambutol (EMB). Over the past 60 years, there have been great contributions to treatment options, such as recently approved delamanid (OPC67683) and bedaquiline (TMC207/R207910), targeting mycolic acid and ATP synthesis, respectively. Also, there are natural compounds that can block the tryptophanyl-tRNA synthetase (TrpRS) enzyme, chuangxinmycin, and indolmycin. Yet, already the drug resistance is reported for those agents. In this study, the newly released TrpRS enzyme structure is investigated for potential inhibitor drugs from already synthesized molecules to help the treatment of resistant cases and to propose an alternative drug for the quadruple drug therapy of tuberculosis. Maestro, Schrodinger is used for docking and molecular dynamic simulations. In-house library containing ~8000 compounds among FDA-approved indole-containing compounds, a total of 57 obtained from the ChemBL were used for both ATP and tryptophan binding pocket docking. Best of indole-containing 57 compounds were subjected to hit expansion and compared later with virtual screening workflow (VSW) results. After docking, VSW was done. Glide-XP docking algorithm was chosen. When compared, VSW alone performed better than the hit expansion module. Best scored compounds were kept for ten ns molecular dynamic simulations by Desmond. Further, 100 ns molecular dynamic simulation was performed for elected molecules according to Z-score. The top three MMGBSA-scored compounds were subjected to steered molecular dynamic (SMD) simulations by Gromacs. While SMD simulations are still being conducted, ponesimod (for multiple sclerosis), vilanterol (β₂ adrenoreceptor agonist), and silodosin (for benign prostatic hyperplasia) were found to have a significant affinity for tuberculosis TrpRS, which is the propulsive force for the urge to expand the research with in vitro studies. Interestingly, top-scored ponesimod has been reported to have a side effect that makes the patient prone to upper respiratory tract infections.

Keywords: drug repurposing, molecular dynamics, tryptophanyl-tRNA synthetase, tuberculosis

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Authors: Thiyam Tamphasana Devi, Bimlesh Kumar

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A Computational Fluid Dynamics (CFD) technique has been applied to simulate the gas-liquid phase in double stirred tank of Rushton impeller. Eulerian-Eulerian model was adopted to simulate the multiphase with standard correlation of Schiller and Naumann for drag co-efficient. The turbulence was modeled by using standard k-ε turbulence model. The present CFD model predicts flow pattern, local gas hold-up, and local specific area. It also predicts local kLa (mass transfer rate) for single impeller. The predicted results were compared with experimental and CFD results of published literature. The predicted results are slightly over predicted with the experimental results; however, it is in reasonable agreement with other simulated results of published literature.

Keywords: Eulerian-Eulerian, gas-hold up, gas-liquid phase, local mass transfer rate, local specific area, Rushton Impeller

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Authors: Adel Belayadi, Ahmed Mougari, Boualem Bourahla

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Molecular junctions are currently considered a promising style in the miniaturization of electronic devices. In this contribution, we provide a tight-binding model to investigate the quantum transport properties across-molecular junctions sandwiched between 2D-graphene nanoribbons in the zigzag direction. We investigate, in particular, the effect of embedded atoms such as Gold and Silicon across the molecular junction. The results exhibit a resonance behavior in terms of incident Fermi levels, depending on the molecular junction type. Additionally, the transport properties under a perpendicular magnetic field exhibit an oscillation for the transmittance versus the magnetic field strength.

Keywords: molecular junction, 2D-graphene nanoribbons, quantum transport properties, magnetic field

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Authors: Juraj Camaj, Anna Dolinayova, Jana Lalinska, Miroslav Bariak

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Planning of infrastructure and processes in logistic center within the frame of various kinds of logistic hubs and technological activities in them represent quite complex problem. The main goal is to design appropriate layout, which enables to realize expected operation on the desired levels. The simulation software represents progressive contemporary experimental technique, which can support complex processes of infrastructure planning and all of activities on it. It means that simulation experiments, reflecting various planned infrastructure variants, investigate and verify their eligibilities in relation with corresponding expected operation. The inducted approach enables to make qualified decisions about infrastructure investments or measures, which derive benefit from simulation-based verifications. The paper represents simulation software for simulation infrastructural layout and technological activities in marshalling yard, intermodal terminal, warehouse and combination between them as the parts of logistic center.

Keywords: marshalling yard, intermodal terminal, warehouse, transport technology, simulation

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Authors: Yosra Mefteh Rekik, Younes Boujelbene

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We introduce in this paper a new conceptual model representing the stock market dynamics. This model is essentially based on cognitive behavior of the intelligence investors. In order to validate our model, we build an artificial stock market simulation based on agent-oriented methodologies. The proposed simulator is composed of market supervisor agent essentially responsible for executing transactions via an order book and various kinds of investor agents depending to their profile. The purpose of this simulation is to understand the influence of psychological character of an investor and its neighborhood on its decision-making and their impact on the market in terms of price fluctuations. Therefore, the difficulty of the prediction is due to several features: the complexity, the non-linearity and the dynamism of the financial market system, as well as the investor psychology. The Artificial Neural Networks learning mechanism take on the role of traders, who from their futures return expectations and place orders based on their expectations. The results of intensive analysis indicate that the existence of agents having heterogeneous beliefs and preferences has provided a better understanding of price dynamics in the financial market.

Keywords: artificial intelligence methods, artificial stock market, behavioral modeling, multi-agent based simulation

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Authors: Victor Alves Barros Galvão, Israel Da Silveira Rego, Antonio Carlos Oliveira, Paulo Gilberto De Paula Toro

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The Brazilian hypersonic aerospace vehicle 14-X B, VHA 14-X B, is a vehicle integrated with the hypersonic airbreathing propulsion system based on supersonic combustion (scramjet), developing in Aerothermodynamics and hypersonic Prof. Henry T. Nagamatsu Laboratory, to conduct demonstration in atmospheric flight at the speed corresponding to Mach number 7 at an altitude of 30km. In the experimental procedure the hypersonic shock tunnel T3 was used, installed in that laboratory. This device simulates the flow over a model is fixed in the test section and can also simulate different atmospheric conditions. The scramjet technology offers substantial advantages to improve aerospace vehicle performance which flies at a hypersonic speed through the Earth's atmosphere by reducing fuel consumption on board. Basically, the scramjet is an aspirated aircraft engine fully integrated that uses oblique/conic shock waves generated during hypersonic flight, to promote the deceleration and compression of atmospheric air in scramjet inlet. During the hypersonic flight, the vehicle VHA 14-X will suffer atmospheric influences, promoting changes in the vehicle's angles of attack (angle that the mean line of vehicle makes with respect to the direction of the flow). Based on this information, a study is conducted to analyze the influences of changes in the vehicle's angle of attack during the atmospheric flight. Analytical theoretical analysis, simulation computational fluid dynamics and experimental investigation are the methodologies used to design a technological demonstrator prior to the flight in the atmosphere. This paper considers analysis of the thermodynamic properties (pressure, temperature, density, sound velocity) in lower surface of the VHA 14-X B. Also, it considers air as an ideal gas and chemical equilibrium, with and without boundary layer, considering changes in the vehicle's angle of attack (positive and negative in relation to the flow) and bi-dimensional expansion wave theory at the expansion section (Theory of Prandtl-Meyer).

Keywords: angle of attack, experimental hypersonic, hypersonic airbreathing propulsion, Scramjet

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Authors: Changshan Zhang, Zhijin Yu, Shixing Fan

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A comprehensive hazard evaluation for coal self-heating in composite long-wall gobs is heavily dependent on computational simulation. In this study, the spatial distributions of cracks which caused significant air leakage were simulated by universal distinct element code (UDEC) simulation. Based on the main routes of air leakage and characteristics of coal self-heating, a computational fluid dynamics (CFD) modeling was conducted to model the coal spontaneous combustion dangerous area in composite long-wall gobs. The results included the oxygen concentration distributions and temperature profiles showed that the numerical approach is validated by comparison with the test data. Furthermore, under the conditions of specific engineering, the major locations where some techniques for extinguishing and preventing long-wall gob fires need to be put into practice were also examined.

Keywords: computational simulation, UDEC simulation, coal self-heating, CFD modeling, long-wall gobs

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Authors: Hung-Jiun Chi, Cheng-En Tsai, Jia-Ying Tu

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Semi-active control of Magnetorheological (MR) dampers for vibration reduction of structural systems has received considerable attention in civil and earthquake engineering, because the effective stiffness and damping properties of MR fluid can change in a very short time in reaction to external loading, requiring only a low level of power. However, the inherent nonlinear dynamics of hysteresis raise challenges in the modeling and control processes. In order to control the MR damper, an innovative Duffing-like equation is proposed to approximate the hysteresis dynamics in a deterministic and systematic manner than previously has been possible. Then, the model-reference adaptive control technique based on the Duffing-like model and the Lyapunov method is discussed. Parameter identification work with experimental data is presented to show the effectiveness of the Duffing-like model. In addition, simulation results show that the resulting adaptive gains enable the MR damper force to track the desired response of the reference model satisfactorily, verifying the effectiveness of the proposed modeling and control techniques.

Keywords: magnetorheological damper, duffing equation, model-reference adaptive control, Lyapunov function, hysteresis

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Authors: Opeyemi Fadipe, Seong Lee, Guangming Chen, Steve Efe

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In comparison to conventional combustion technologies, fluidized bed combustion has several advantages, such as superior heat transfer characteristics due to homogeneous particle mixing, lower temperature needs, nearly isothermal process conditions, and the ability to operate continuously. Computational fluid dynamics (CFD) can help anticipate the intricate combustion process and the hydrodynamics of a fluidized bed thoroughly by using CFD techniques. Bubbling Fluidized bed was model using the Eulerian-Eulerian model, including the kinetic theory of the flow. The model was validated by comparing it with other simulation of the fluidized bed. The effects of operational gas velocity, volume fraction, and feed rate were also investigated numerically. A higher gas velocity and feed rate cause an increase in fluidization of the bed.

Keywords: fluidized bed, operational gas velocity, volume fraction, computational fluid dynamics

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Authors: Nivaldo Ferreira do Nascimento, Matheus Pereira-Santos, Nycolas Levy-Pereira, José Augusto Senhorini, George Shigueki Yasui, Laura Satiko Okada Nakaghi

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Tetraploid individuals, which could produce diploid gametes, can be used for production of 100% triploid fish. Therefore, the aim of this study was to develop a tetraploidization protocol for A. altiparanae. We tested the effect of heat shock (40 °C; 2 min) at 16, 18, 20, 22, 24 and 26 minutes post fertilization (mpf). Untreated eggs were used as control. After hatching, ploidy status of the larvae was checked by flow cytometry. No difference were observed for the hatching rate between all treatments (P = 0.5974). However, we observed an increase in the larval abnormality in the heat shock treatments, in special at 22 (82.17 ± 6.66%) 24 (78.31 ±7.28%) and 26 mpf (79.01 ± 7.85%) in comparison with the control group (12.87 ± 4.46%). No tetraploid was observed at 16 and 18 mpf. The higher number of tetraploid individuals (52/55) was observed at 26 mpf. Our results showed that high percentages of tetraploids are obtained by heat shock (40°C; 2min) at 26 mpf, which could enable the mass production of triploid individuals in A. altiparanae.

Keywords: chromosome manipulation, polyploidy, flow cytometry, tetraploidization

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Authors: Hakiki Kheira, Belhamiti Omar

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In this paper, we propose a new compartmental fractional order model for the simulation of epidemic obesity dynamics. Using the Legendre wavelet method combined with the decoupling and quasi-linearization technique, we demonstrate the validity and applicability of our model. We also present some fractional differential illustrative examples to demonstrate the applicability and efficiency of the method. The fractional derivative is described in the Caputo sense.

Keywords: Caputo derivative, epidemiology, Legendre wavelet method, obesity

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Authors: Adil Loya, Kamran Maqsood, Muhammad Duraid

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Aerodynamic stability coefficients are necessary to be known before any unmanned aircraft flight is performed. This requires expertise on aerodynamics and stability control of the aircraft. To enable efficacious performance of aircraft requires that a well-defined flight path and aerodynamics should be defined beforehand. This paper presents a study on the aerodynamics of an unmanned aero vehicle (UAV) during flight conditions. Current research holds comparative studies of different parameters for flight aerodynamic, measured using two different open source analytical software programs. These software packages are DATCOM and XLRF5, which help in depicting the flight aerodynamic variables. Computational fluid dynamics (CFD) was also used to perform aerodynamic analysis for which Star CCM+ was used. Output trends of the study demonstrate high accuracies between the two software programs with that of CFD. It can be seen that the Coefficient of Lift (CL) obtained from DATCOM and XFLR is similar to CL of CFD simulation. In the similar manner, other potential aerodynamic stability parameters obtained from analytical software are in good agreement with CFD.

Keywords: XFLR5, DATCOM, computational fluid dynamic, unmanned aero vehicle

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Authors: Phinyo Mueangmeesap

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This paper describes about pure sinusoidal inverter simulation and implementation from high voltage DC (156 Vdc). This simulation is to study and improve the efficiency of the inverter. By reducing the loss of power from boost converter in current inverter. The simulation is done by using the H-bridge circuit with pulse width modulate (PWM) signal and low-pass filter circuit. To convert the DC into AC. This paper used the PSCad for simulation. The result of simulation can be used to create prototype inverter by converting 156 Vdc to 110Vac. The inverter gives the output signal similar to the output from a simulation.

Keywords: inverter simulation, PWM signal, single-phase inverter, sinusoidal inverter

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Authors: Nicola G. G. Cecca

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In Italian IPSSEOAs, high schools that give a vocational education to students that will work in the field of Enogastronomy and Hotel Management, the course of Food Science allows the students to start and see food as a mixture of substances that they will transform during their profession. These substances are characterized not only by a chemical composition but also by a molecular structure that makes them nutritionally active. But the increasing number of new products proposed by Food Industry, the modern techniques of production and transformation, the innovative preparations required by customers have made many information reported in the most wide spread Food Science textbooks not up-to-date or too poor for the people who will work in catering sector. Often Authors offer information aged to Bohr’s Atomic Model and to the ‘Octet Rule’ proposed by G.N. Lewis to describe the Chemical Bond, without giving any reference to new as Orbital Atomic Model and Molecular Orbital Theory that, in the meantime, start to be old themselves. Furthermore, this antiquated information precludes an easy understanding of a wide range of properties of nutritive substances and many reactions in which the food constituents are involved. In this paper, our attention is pointed out to use GEOMAG™ to represent the dynamics with which the chemical bond is formed during the synthesis of the molecules. GEOMAG™ is a toy, produced by the Swiss Company Geomagword S.A., pointed to stimulate in children, aged between 6-10 years, their fantasy and their handling ability and constituted by metallic spheres and metallic magnetic bars coated by coloured plastic materials. The simulation carried out with GEOMAG™ is based on the similitude existing between the Coulomb’s force and the magnetic attraction’s force and in particular between the formulae with which they are calculated. The electrostatic force (F in Newton) that allows the formation of the chemical bond can be calculated by mean Fc = kc q1 q2/d2 where: q1 e q2 are the charge of particles [in Coulomb], d is the distance between the particles [in meters] and kc is the Coulomb’s constant. It is surprising to observe that the attraction’s force (Fm) acting between the magnetic extremities of GEOMAG™ used to simulate the chemical bond can be calculated in the same way by using the formula Fm = km m1 m2/d2 where: m1 e m2 represent the strength of the poles [A•m], d is the distance between the particles [m], km = μ/4π in which μ is the magnetic permeability of medium [N•A-2]. The magnetic attraction can be tested by students by trying to keep the magnetic elements of GEOMAG™ separate by hands or trying to measure by mean an appropriate dynamometric system. Furthermore, by using a dynamometric system to measure the magnetic attraction between the GEOMAG™ elements is possible draw a graphic F=f(d) to verify that the curve obtained during the simulation is very similar to that one hypnotized, around the 1920’s by Linus Pauling to describe the formation of H2+ in according with Molecular Orbital Theory.

Keywords: chemical bond, molecular orbital theory, magnetic attraction force, GEOMAG™

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Authors: Mennatallah M. Hussein, Olivier de Weck

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The advancement of space exploration demands a robust space launch services program capable of reliably propelling payloads into orbit. Despite rigorous testing and quality assurance, launch failures still occur, leading to significant financial losses and jeopardizing mission objectives. Traditional failure prediction methods often lack the sophistication to account for multi-mode failure scenarios, as well as the predictive capability in complex dynamic systems. Traditional approaches also rely on expert judgment, leading to variability in risk prioritization and mitigation strategies. Hence, there is a pressing need for robust approaches that enhance launch vehicle reliability from lift-off until it reaches its parking orbit through comprehensive simulation techniques. In this study, the developed model proposes a multi-mode launch vehicle simulation framework for predicting failure scenarios when incorporating new technologies, such as new propulsion systems or advanced staging separation mechanisms in the launch system. To this end, the model combined a 6-DOF system dynamics with comprehensive data analysis to simulate multiple failure modes impacting launch performance. The simulator utilizes high-fidelity physics-based simulations to capture the complex interactions between different subsystems and environmental conditions.

Keywords: launch vehicle, failure prediction, propulsion anomalies, rocket launch simulation, rocket dynamics

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Authors: Dmitry Lukyanov, Sergey Shevchenko, Alexander Kukaev

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Modern MEMS gyroscopes have strengthened their position in motion control systems and have led to the creation of tactical grade sensors (better than 15 deg/h). This was achieved by virtue of the success in micro- and nanotechnology development, cooperation among international experts and the experience gained in the mass production of MEMS gyros. This production is knowledge-intensive, often unique and, therefore, difficult to develop, especially due to the use of 3D-technology. The latter is usually associated with manufacturing of inertial masses and their elastic suspension, which determines the vibration and shock resistance of gyros. Today, consumers developing highly dynamic objects or objects working under extreme conditions require the gyro shock resistance of up to 65 000 g and the measurement range of more than 10 000 deg/s. Such characteristics can be achieved by solid-state gyroscopes (SSG) without inertial masses or elastic suspensions, which, for example, can be constructed with molecular kinetics of bulk or surface acoustic waves (SAW). Excellent effectiveness of this sensors production and a high level of structural integration provides basis for increased accuracy, size reduction and significant drop in total production costs. Existing principles of SAW-based sensors are based on the theory of SAW propagation in rotating coordinate systems. A short introduction to the theory of a gyroscopic (Coriolis) effect in SAW is provided in the report. Nowadays more and more applications require passive and wireless sensors. SAW-based gyros provide an opportunity to create one. Several design concepts incorporating reflective delay lines were proposed in recent years, but faced some criticism. Still, the concept is promising and is being of interest in St. Petersburg Electrotechnical University. Several experimental models were developed and tested to find the minimal configuration of a passive and wireless SAW-based gyro. Structural schemes, potential characteristics and known limitations are stated in the report. Special attention is dedicated to a novel method of a FEM modeling with piezoelectric and gyroscopic effects simultaneously taken into account.

Keywords: FEM simulation, gyroscope, OOFELIE, surface acoustic wave, wireless sensing

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Authors: M. Ekiert, T. Uhl, A. Mlyniec

Abstract:

Tendons are the biological soft tissue structures composed of collagen, proteoglycan, glycoproteins, water and cells of extracellular matrix (ECM). Tendons, which primary function is to transfer force generated by the muscles to the bones causing joints movement, are exposed to many micro and macro damages. In fact, tendons and ligaments trauma are one of the most numerous injuries of human musculoskeletal system, causing for many people (particularly for athletes and physically active people), recurring disorders, chronic pain or even inability of movement. The number of tendons reconstruction and transplantation procedures is increasing every year. Therefore, studies on soft tissues storage conditions (influencing i.e. tissue aging) seem to be an extremely important issue. In this study, an atomic-scale investigation on the kinetics of decomposition of two selected tendon components – collagen type I (which forms a 60-85% of a tendon dry mass) and elastin protein (which combine with ECM creates elastic fibers of connective tissues) is presented. A molecular model of collagen and elastin was developed based on crystal structure of triple-helical collagen-like 1QSU peptide and P15502 human elastin protein, respectively. Each model employed 4 linear strands collagen/elastin strands per unit cell, distributed in 2x2 matrix arrangement, placed in simulation box filled with water molecules. A decomposition phenomena was simulated with molecular dynamics (MD) method using ReaxFF force field and periodic boundary conditions. A set of NVT-MD runs was performed for 1000K temperature range in order to obtained temperature-depended rate of production of decomposition by-products. Based on calculated reaction rates activation energies and pre-exponential factors, required to formulate Arrhenius equations describing kinetics of decomposition of tested soft tissue components, were calculated. Moreover, by adjusting a model developed for collagen, system scalability and correct implementation of the periodic boundary conditions were evaluated. An obtained results provide a deeper insight into decomposition of selected tendon components. A developed methodology may also be easily transferred to other connective tissue elements and therefore might be used for further studies on soft tissues aging.

Keywords: decomposition, molecular dynamics, soft tissue, tendons

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Authors: Beata Jackowska-Zduniak

Abstract:

We formulate and analyze a mathematical model describing dynamics of cancer growth under the influence of radiation therapy. The effect of this type of therapy is considered as an additional equation of discussed model. Numerical simulations show that delay, which is added to ordinary differential equations and represent time needed for transformation from one type of cells to the other one, affects the behavior of the system. The validation and verification of proposed model is based on medical data. Analytical results are illustrated by numerical examples of the model dynamics. The model is able to reconstruct dynamics of treatment of cancer and may be used to determine the most effective treatment regimen based on the study of the behavior of individual treatment protocols.

Keywords: mathematical modeling, numerical simulation, ordinary differential equations, radiation therapy

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Authors: C. E. Madubueze, S. C. Madubueze, S. Ajama

Abstract:

Cholera is a disease that is predominately common in developing countries due to poor sanitation and overcrowding population. In this paper, a deterministic model for the dynamics of cholera is developed and control measures such as health educational message, therapeutic treatment, and vaccination are incorporated in the model. The effective reproduction number is computed in terms of the model parameters. The existence and stability of the equilibrium states, disease free and endemic equilibrium states are established and showed to be locally and globally asymptotically stable when R0 < 1 and R0 > 1 respectively. The existence of backward bifurcation of the model is investigated. Furthermore, numerical simulation of the model developed is carried out to show the impact of the control measures and the result indicates that combined control measures will help to reduce the spread of cholera in the population

Keywords: backward bifurcation, cholera, equilibrium, dynamics, stability

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Authors: Oleg Oborin

Abstract:

This paper is dedicated to the development of the model, which can be used to evaluate the effectiveness of long-term corporate strategies and identify the best strategies. The theoretical model of the relatively homogenous product market (such as iron and steel industry, mobile services or road transport) has been developed. In the model, the market consists of a large number of companies with different internal characteristics and objectives. The companies can perform mergers and acquisitions in order to increase their market share. The model allows the simulation of long-time dynamics of the market (for a period longer than 20 years). Therefore, a large number of simulations on random input data was conducted in the framework of the model. After that, the results of the model were compared with the dynamics of real markets, such as the US steel industry from the beginning of the XX century to the present day, and the market of mobile services in Germany for the period between 1990 and 2015.

Keywords: Economic Modelling, Long-Time Strategy, Mergers and Acquisitions, Simulation

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Authors: Iftekhar Hassan, Sayedil Morsalin, Easir A Khan

Abstract:

Accidents involving fire occur frequently in recent times and their causes showing a great deal of variety which require intervention methods and risk assessment strategies are unique in each case. On September 4, 2020, a fire and explosion occurred in a confined space caused by a methane gas leak from an underground pipeline in Baitus Salat Jame mosque during Night (Esha) prayer in Narayanganj District, Bangladesh that killed 34 people. In this research, this incident is simulated using Fire Dynamics Simulator (FDS) software to analyze and understand the nature of the accident and associated consequences. FDS is an advanced computational fluid dynamics (CFD) system of fire-driven fluid flow which solves numerically a large eddy simulation form of the Navier–Stokes’s equations for simulation of the fire and smoke spread and prediction of thermal radiation, toxic substances concentrations and other relevant parameters of fire. This study focuses on understanding the nature of the fire and consequence evaluation due to thermal radiation caused by vapor cloud explosion. An evacuation modeling was constructed to visualize the effect of evacuation time and fractional effective dose (FED) for different types of agents. The results were presented by 3D animation, sliced pictures and graphical representation to understand fire hazards caused by thermal radiation or smoke due to vapor cloud explosion. This study will help to design and develop appropriate respond strategy for preventing similar accidents.

Keywords: consequence modeling, fire and explosion, fire dynamics simulation (FDS), thermal radiation

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Authors: Supannika Klangphukhiew, Roongnapa Srichana, Rina Patramanon

Abstract:

Cortisol has been used as a well-known commercial stress biomarker. A homeostasis response to psychological stress is indicated by an increased level of cortisol produced in hypothalamus-pituitary-adrenal (HPA) axis. Chronic psychological stress contributing to the high level of cortisol relates to several health problems. In this study, the cortisol biosensor was fabricated that mimicked the natural receptors. The artificial antibodies were prepared using molecular imprinted polymer technique that can imitate the performance of natural anti-cortisol antibody with high stability. Cortisol-molecular imprinted polymer (cortisol-MIP) was obtained using the multi-step swelling and polymerization protocol with cortisol as a target molecule combining methacrylic acid:acrylamide (2:1) with bisacryloyl-1,2-dihydroxy-1,2-ethylenediamine and ethylenedioxy-N-methylamphetamine as cross-linkers. Cortisol-MIP was integrated to the sensor. It was coated on the disposable screen-printed carbon electrode (SPCE) for portable electrochemical analysis. The physical properties of Cortisol-MIP were characterized by means of electron microscope techniques. The binding characteristics were evaluated via covalent patterns changing in FTIR spectra which were related to voltammetry response. The performance of cortisol-MIP modified SPCE was investigated in terms of detection range, high selectivity with a detection limit of 1.28 ng/ml. The disposable cortisol biosensor represented an application of MIP technique to recognize steroids according to their structures with feasibility and cost-effectiveness that can be developed to use in point-of-care.

Keywords: stress biomarker, cortisol, molecular imprinted polymer, screen-printed carbon electrode

Procedia PDF Downloads 270