Search results for: simulations study

Authors: Tomoaki Hashimoto

Abstract:

Model predictive control is a kind of optimal feedback control in which control performance over a finite future is optimized with a performance index that has a moving initial time and a moving terminal time. This paper examines the stability of model predictive control for linear discrete-time systems with additive stochastic disturbances. A sufficient condition for the stability of the closed-loop system with model predictive control is derived by means of a linear matrix inequality. The objective of this paper is to show the results of computational simulations in order to verify the validity of the obtained stability condition.

Keywords: computational simulations, optimal control, predictive control, stochastic systems, discrete-time systems

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Authors: Zhuoneng Li, Zeeshan A. Rana, Karl W. Jenkins

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In industry, to validate a case, often a multitude of simulation are required and in order to demonstrate confidence in the process where users tend to use a coarser mesh. Therefore, it is imperative to establish the coarsest mesh that could be used while keeping reasonable simulation accuracy. To date, the two most reliable, affordable and broadly used advanced simulations are the hybrid RANS (Reynolds Averaged Navier Stokes)/LES (Large Eddy Simulation) and wall modelled LES. The potentials in these two simulations will still be developed in the next decades mainly because the unaffordable computational cost of a DNS (Direct Numerical Simulation). In the wall modelled LES, the turbulence model is applied as a sub-grid scale model in the most inner layer near the wall. The RANS turbulence models cover the entire boundary layer region in a hybrid RANS/LES (Detached Eddy Simulation) and its variants, therefore, the RANS still has a very important role in the state of art simulations. This research focuses on the turbulence model mesh sensitivity analysis where various turbulence models such as the S-A (Spalart-Allmaras), SSG (Speziale-Sarkar-Gatski), K-Omega transitional SST (Shear Stress Transport), K-kl-Omega, γ-Reθ transitional model, v2f are evaluated within the OpenFOAM. The simulations are conducted on a fully developed turbulent flow over a flat plate where the skin friction coefficient as well as velocity profiles are obtained to compare against experimental values and DNS results. A concrete conclusion is made to clarify the mesh sensitivity for different turbulence models.

Keywords: mesh sensitivity, turbulence models, OpenFOAM, RANS

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Authors: Jaypee Limueco

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This research focused on the impact of Peer Instruction and PhET Simulations on the level of motivation and Physics anxiety of Grade 9 students. Two groups of students were used in the study. The experimental group involved 65 registered students while the control group has 64 registered students. To determine the level of motivation of students in learning physics, the Physics Motivation Questionnaire was administered. On the other hand, to determine the level of Physics anxiety of the students in each group, Physics Anxiety Rating Scale was used. Peer Instruction supplemented with PhET simulations was implemented in the experimental group while the traditional lecture method was used in the control group. Both instruments were again administered after the implementation of the two different teaching approaches. “Wilcoxon Signed Rank test” was used to test the significant difference between pretest and posttest of each group. “Mann Whitney U” was used to test if significant differences exist between each group before and after instruction. Results showed that there is no significant difference between the level of motivation and anxiety of the experimental and control group before the implementation at p<0.05 significance level. It implies that the students have the same level of motivation and physics anxiety before instruction. However, the results of both tests have significant differences between the groups after instruction. It is also found that there is a significant positive change in the responses of the students in the experimental group while no change was evident on the control. The result of the analysis of the Mann Whitney U shows that the change in the attributes of the students is caused by the treatment. Therefore, it is concluded that Peer Instruction and PhET simulation helped in alleviating motivation of students and minimizing their anxiety towards Physics.

Keywords: anxiety, motivation, peer instruction, PhET simulations

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Authors: Nadim Zgheib, Sivaramakrishnan Balachandar

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We present results on the initial formation of ripples from an initially flattened erodible bed. We use direct numerical simulations (DNS) of turbulent open channel flow over a fixed sinusoidal bed coupled with hydrodynamic stability analysis. We use the direct forcing immersed boundary method to account for the presence of the sediment bed. The resolved flow provides the bed shear stress and consequently the sediment transport rate, which is needed in the stability analysis of the Exner equation. The approach is different from traditional linear stability analysis in the sense that the phase lag between the bed topology, and the sediment flux is obtained from the DNS. We ran 11 simulations at a fixed shear Reynolds number of 180, but for different sediment bed wavelengths. The analysis allows us to sweep a large range of physical and modelling parameters to predict their effects on linear growth. The Froude number appears to be the critical controlling parameter in the early linear development of ripples, in contrast with the dominant role of particle Reynolds number during the equilibrium stage.

Keywords: direct numerical simulation, immersed boundary method, sediment-bed interactions, turbulent multiphase flow, linear stability analysis

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Authors: Varun Dongre, Stefan Pirker, Stefan Heinrich

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Over the last decades, the numerical modelling of fluidized bed processes has become feasible even for industrial processes. Commonly, continuous two-fluid models are applied to describe large-scale fluidization. In order to allow for coarse grids novel two-fluid models account for unresolved sub-grid heterogeneities. However, computational efforts remain high – in the order of several hours of compute-time for a few seconds of real-time – thus preventing the representation of long-term phenomena such as heating or particle conversion processes. In order to overcome this limitation, data-based recurrence computational fluid dynamics (rCFD) has been put forward in recent years. rCFD can be regarded as a data-based method that relies on the numerical predictions of a conventional short-term simulation. This data is stored in a database and then used by rCFD to efficiently time-extrapolate the flow behavior in high spatial resolution. This study will compare the numerical predictions of rCFD simulations with those of corresponding full CFD reference simulations for lab-scale and pilot-scale fluidized beds. In assessing the predictive capabilities of rCFD simulations, we focus on solid mixing and secondary gas holdup. We observed that predictions made by rCFD simulations are highly sensitive to numerical parameters such as diffusivity associated with face swaps. We achieved a computational speed-up of four orders of magnitude (10,000 time faster than classical TFM simulation) eventually allowing for real-time simulations of fluidized beds. In the next step, we apply the checkerboarding technique by introducing gas tracers subjected to convection and diffusion. We then analyze the concentration profiles by observing mixing, transport of gas tracers, insights about the convective and diffusive pattern of the gas tracers, and further towards heat and mass transfer methods. Finally, we run rCFD simulations and calibrate them with numerical and physical parameters compared with convectional Two-fluid model (full CFD) simulation. As a result, this study gives a clear indication of the applicability, predictive capabilities, and existing limitations of rCFD in the realm of fluidization modelling.

Keywords: multiphase flow, recurrence CFD, two-fluid model, industrial processes

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Authors: H. Medoukali, B. Zegnini

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Insulation techniques in high-voltage cables rely heavily on chemically synapsed polyethylene. The latter may contain manufacturing defects such as small cavities, for example. The presence of the cavity affects the distribution of the electric field at the level of the insulating layer; this change in the electric field is affected by the presence of different space charge densities within the insulating material. This study is carried out by performing simulations to determine the distribution of the electric field inside the insulator. The simulations are based on the creation of a two-dimensional model of a high-voltage cable of 154 kV using the COMSOL Multiphysics software. Each time we study the effect of changing the space charge density of on the electromechanical Constraints.

Keywords: COMSOL multiphysics, electric field, HVDC, microcavities, space charges, XLPE

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Authors: Aliyah Dosani, Kerri Alderson

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Two different simulations using standardized patients were developed to reinforce content and foster undergraduate nursing students’ practice and development of interpersonal skills in difficult clinical situations in the classroom. The live actor simulations focused on fostering interpersonal skills, traditionally considered by students to be simple and easy. However, seemingly straightforward interactions can be very stressful, particularly in women’s complex social/emotional situations. Supporting patients in these contexts is fraught with complexity and high emotion, requiring skillful support, assessment and intervention by a registered nurse. In this presentation, the personal and professional perspectives of the development, incorporation, and execution of the live actor simulations will be discussed, as well as the inclusion of student perceptions, and the learning gained by the involved faculty.

Keywords: adult learning, interpersonal skill development, simulation learning, teaching and learning

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Authors: Giselle Maggie-Fer Castañeda Lozano

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The main objective of this research was to explore the role of neural network architectures in simulating behavioral phenomena as a potential explanation for selective associations, specifically related to biological constraints on learning. Biological constraints on learning refer to the limitations observed in conditioning procedures, where learning is expected to occur. The study involved simulations of five different experiments exploring various phenomena and sources of biological constraints in learning. These simulations included the interaction between response and reinforcer, stimulus and reinforcer, specificity of stimulus-reinforcer associations, species differences, neuroanatomical constraints, and learning in uncontrolled conditions. The overall results demonstrated that by manipulating neural network architectures, conditions can be created to model and explain diverse biological constraints frequently reported in comparative psychology literature as learning typicities. Additionally, the simulations offer predictive content worthy of experimental testing in the pursuit of new discoveries regarding the specificity of learning. The implications and limitations of these findings are discussed. Finally, it is suggested that this research could inaugurate a line of inquiry involving the use of neural networks to study biological factors in behavior, fostering the development of more ethical and precise research practices.

Keywords: comparative psychology, connectionism, conditioning, experimental analysis of behavior, neural networks

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Authors: An-Shik Yang, Chin-Ting Kuo, Yung-Chun Yang, Wen-Hsin Hsieh, Chiang-Ho Cheng

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Optical biosensors have become a powerful detection and analysis tool for wide-ranging applications in biomedical research, pharmaceuticals and environmental monitoring. This study carried out the computational fluid dynamics (CFD)-based simulations to explore the dispersion phenomenon in the microchannel of a optical biosensor. The predicted time sequences of concentration contours were utilized to better understand the dispersion development occurred in different geometric shapes of microchannels. The simulation results showed the surface concentrations at the sensing probe (with the best performance of a grating coupler) in respect of time to appraise the dispersion effect and therefore identify the design configurations resulting in minimum dispersion.

Keywords: CFD simulations, dispersion, microfluidic, optical waveguide sensors

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Authors: Razyeh Behbahani, Martin L. Plumer, Ivan Saika-Voivod

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Micromagnetic simulations based on the stochastic Landau-Lifshitz-Gilbert equation are used to calculate dynamic magnetic hysteresis loops relevant to magnetic hyperthermia applications. With the goal to effectively simulate room-temperature loops for large iron-oxide based systems at relatively slow sweep rates on the order of 1 Oe/ns or less, a coarse-graining scheme is proposed and tested. The scheme is derived from a previously developed renormalization-group approach. Loops associated with nanorods, used as building blocks for larger nanoparticles that were employed in preclinical trials (Dennis et al., 2009 Nanotechnology 20 395103), serve as the model test system. The scaling algorithm is shown to produce nearly identical loops over several decades in the model grain sizes. Sweep-rate scaling involving the damping constant alpha is also demonstrated.

Keywords: coarse-graining, hyperthermia, hysteresis loops, micromagnetic simulations

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Authors: Serena Gomez, Raeesa Tanseen, Netra Shaligram, Nithin Francis, Sandesh B. J.

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The human gut consists of a community of microbes which has a lot of effects on human health disease. Metabolic modeling can help to predict relative populations of stable microbes and their effect on health disease. In order to study and visualize microbes in the human gut, we developed a tool that offers the following modules: Build a tool that can be used to perform Flux Balance Analysis for microbes in the human gut using the Artificial Bee Colony optimization algorithm. Run simulations for an individual microbe in different conditions, such as aerobic and anaerobic and visualize the results of these simulations.

Keywords: microbes, metabolic modeling, flux balance analysis, artificial bee colony

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Authors: Pedro P. Drumond, Priscilla M. Moura, Marcia M. L. P. Coelho

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The purpose of On-site Stormwater Detention (OSD) system is to promote the detention of addition stormwater runoff caused by impervious areas, in order to maintain the peak flow the same as the pre-urbanization condition. In recent decades, these systems have been built in many cities around the world. However, its real efficiency continues to be unknown due to the lack of research, especially with regard to monitoring its real performance. Thus, this study aims to compare the water level monitoring data of an OSD built in Belo Horizonte/Brazil with the results of theoretical methods simulations, usually adopted in OSD design. There were made two theoretical simulations, one using the Rational Method and Modified Puls method and another using the Soil Conservation Service (SCS) method and Modified Puls method. The monitoring data were obtained with a water level sensor, installed inside the reservoir and connected to a data logger. The comparison of OSD performance was made for 48 rainfall events recorded from April/2015 to March/2017. The comparison of maximum water levels in the OSD showed that the results of the simulations with Rational/Puls and SCS/Puls methods were, on average 33% and 73%, respectively, lower than those monitored. The Rational/Puls results were significantly higher than the SCS/Puls results, only in the events with greater frequency. In the events with average recurrence interval of 5, 10 and 200 years, the maximum water heights were similar in both simulations. Also, the results showed that the duration of rainfall events was close to the duration of monitored hydrograph. The rising time and recession time of the hydrographs calculated with the Rational Method represented better the monitored hydrograph than SCS Method. The comparison indicates that the real discharge coefficient value could be higher than 0.61, adopted in Puls simulations. New researches evaluating OSD real performance should be developed. In order to verify the peak flow damping efficiency and the value of the discharge coefficient is necessary to monitor the inflow and outflow of an OSD, in addition to monitor the water level inside it.

Keywords: best management practices, on-site stormwater detention, source control, urban drainage

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Authors: Sandeep Mohan Ahuja, Gulshan Kumar Jawa

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Cyclone separators are crucial components in various industries tasked with efficiently separating particulate matter from gas streams. Achieving optimal performance hinges on a deep understanding of flow dynamics and particle behaviour within these separators. In this investigation, Computational Fluid Dynamics (CFD) simulations are conducted utilizing the Discrete Phase Model (DPM) to dissect the intricate flow patterns, particle trajectories, and separation efficiency within cyclone separators. The study delves into the influence of pivotal parameters like inlet velocity, particle size distribution, and cyclone geometry on separation efficiency. Through numerical simulations, a comprehensive comprehension of fluid-particle interaction phenomena within cyclone separators is attained, allowing for the assessment of solid collection efficiency across diverse operational conditions and geometrical setups. The insights gleaned from this study promise to advance our understanding of the complex interplay between fluid and particle within cyclone separators, thereby enabling optimization across a wide array of industrial applications. By harnessing the power of CFD simulations and the DPM, this research endeavours to furnish valuable insights for designing, operating, and evaluating the performance of cyclone separators, ultimately fostering greater efficiency and environmental sustainability within industrial processes.

Keywords: cyclone separator, computational fluid dynamics, enhancing efficiency, discrete phase model

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Authors: T. Walczak, J. K. Grabski, P. Fritzkowski, M. Stopa

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Objectives of the study are i) to perform numerical simulations that permit an analysis of the dynamics of subretinal fluid when an implant has induced scleral intussusception and ii) assess the impact of the physical parameters of the model on the flow rate. Computer simulations were created using finite element method (FEM) based on a model that takes into account the interaction of a viscous fluid (subretinal fluid) with a hyperelastic body (retina). The purpose of the calculation was to investigate the dependence of the flow rate of subretinal fluid through a hole in the retina on different factors such as viscosity of subretinal fluid, material parameters of the retina, and the offset of the implant from the retina’s hole. These simulations were performed for different speeds of eye movement that reflect the behavior of the eye when reading, REM, and saccadic movements. Similar to other works in the field of subretinal fluid flow, it was assumed stationary, single sided, forced fluid flow in the considered area simulating the subretinal space. Additionally, a hyperelastic material model of the retina and parameterized geometry of the considered model was adopted. The calculations also examined the influence the direction of the force of gravity due to the position of the patient’s head on the trend of outflow of fluid. The simulations revealed that fluid outflow from the retina becomes significant with eyeball movement speed of 100°/sec. This speed is greater than in the case of reading but is four times less than saccadic movement. The increase of viscosity of the fluid increased beneficial effect. Further, the simulation results suggest that moderate eye movement speed is optimal and that the conventional prescription of the avoidance of routine eye movement following retinal detachment surgery should be relaxed. Additionally, to verify numerical results, some calculations were repeated with use of meshless method (method of fundamental solutions), which is relatively fast and easy to implement. The paper has been supported by 02/21/DSPB/3477 grant.

Keywords: CFD simulations, FEM analysis, meshless method, retinal detachment

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Authors: Ersin Bozkurt

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The aim of the study is to develop materials for understanding image formations through virtual objects in geometric optics. The images in physics course books are formed by using real objects. This results in mistakes in the features of images because of generalizations which leads to conceptual misunderstandings in learning. In this study it was intended to identify pre-service physics teachers misunderstandings arising from false generalizations. Focused group interview was used as a qualitative method. The findings of the study show that students have several misconceptions such as "the image in a plain mirror is always virtual". However a real image can be formed in a plain mirror. To explain a virtual object's image formation in a more understandable way an overhead projector and episcope and their design was illustrated. The illustrations are original and several computer simulations will be suggested.

Keywords: computer simulations, geometric optics, physics education, students' misconceptions in physics

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Authors: Reda Mankbadi

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The current work explores the use of Synthetic Jet Actuators (SJAs) for control of the acoustic radiation of a low-speed transitioning airfoil in a uniform stream. In the adopted numerical procedure, the actuator is modeled without its resonator cavity through imposing a simple fluctuating-velocity boundary condition at the bottom of the actuator's orifice. The orifice cavity, with the properly defined boundary condition, is then embedded into the airfoil surface. High-accuracy viscous simulations are then conducted to study the effects of the actuation on sound radiated by the airfoil. Results show that SJA can considerably suppress the radiated sound of the airfoil in uniform incoming stream.

Keywords: simulations, aeroacoustics, wind turbine noise, synthetic jet actuators (SJAs)

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Authors: Mahtsente Tadese, Lalit Kumar, Richard Koech

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The aim of this study was to project and analyze climate change in the Awash River Basin (ARB) using bias-corrected Global and Regional Climate Model simulations. The analysis included a baseline period from 1986-2005 and two future scenarios (the 2050s and 2070s) under two representative concentration pathways (RCP4.5 and RCP8.5). Bias correction methods were evaluated using graphical and statistical methods. Following the evaluation of bias correction methods, the Distribution Mapping (DM) and Power Transformation (PT) were used for temperature and precipitation projection, respectively. The 2050s and 2070s RCP4 simulations showed an increase in precipitation during half of the months with 32 and 10%, respectively. Moreover, the 2050s and 2070s RCP8.5 simulation indicated a decrease in precipitation with 18 and 26%, respectively. The 2050s and 2070s RCP8.5 simulation indicated a significant decrease in precipitation in four of the months (February/March to May) with the highest decreasing rate of 34.7%. The 2050s and 2070s RCP4.5 simulation showed an increase of 0.48-2.6 °C in maximum temperature. In the case of RCP8.5, the increase rate reached 3.4 °C and 4.1 °C in the 2050s and 2070s, respectively. The changes in precipitation and temperature might worsen the water stress, flood, and drought in ARB. Moreover, the critical focus should be given to mitigation strategies and management options to reduce the negative impact. The findings of this study provide valuable information on future precipitation and temperature change in ARB, which will help in the planning and design of sustainable mitigation approaches in the basin.

Keywords: variability, climate change, Awash River Basin, precipitation

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Authors: Basavaraj Vadavadagi, Satishkumar Shekhawat

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Interstitial free steels posses better formability and have many applications in automotive industries. Forming limit diagrams (FLDs) indicate the formability of materials which can be determined by experimental and finite element (FE) simulations. FLDs were determined experimentally by LDH test, utilizing optical strain measurement system for measuring the strains in different width specimens and by FE simulations in Interstitial Free (IF) and Interstitial Free High Strength (IFHS) steels. In this study, the experimental and FE simulated FLDs are compared and also the stress based FLDs were investigated.

Keywords: forming limit diagram, limiting dome height, optical strain measurement, interstitial

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Authors: Midiya Khademi, Ali Nikoo, Shabnam Rahimnezhad Baghche Jooghi

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Cardiovascular diseases (CVDs) are the main cause of death globally. Most CVDs can be prevented by avoiding habitual risk factors. Separate from the habitual risk factors, there are some inherent factors in each individual that can increase the risk potential of CVDs. Vessel shapes and geometry are influential factors, having great impact on the blood flow and the hemodynamic behavior of the vessels. In the present study, the influence of bifurcation angle on blood flow characteristics is studied. In order to approach this topic, by simplifying the details of the bifurcation, three models with angles 30°, 45°, and 60° were created, then by using CFD analysis, the response of these models for stable flow and pulsatile flow was studied. In the conducted simulation in order to eliminate the influence of other geometrical factors, only the angle of the bifurcation was changed and other parameters remained constant during the research. Simulations are conducted under dynamic and stable condition. In the stable flow simulation, a steady velocity of 0.17 m/s at the inlet plug was maintained and in dynamic simulations, a typical LAD flow waveform is implemented. The results show that the bifurcation angle has an influence on the maximum speed of the flow. In the stable flow condition, increasing the angle lead to decrease the maximum flow velocity. In the dynamic flow simulations, increasing the bifurcation angle lead to an increase in the maximum velocity. Since blood flow has pulsatile characteristics, using a uniform velocity during the simulations can lead to a discrepancy between the actual results and the calculated results.

Keywords: coronary artery, cardiovascular disease, bifurcation, atherosclerosis, CFD, artery wall shear stress

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Authors: Katarzyna Pasternak

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Experiencing the meaning of life is widely recognised as a vital element of well-being and central human motivation. Studies have shown that a higher meaning of life is associated, among other things, with a higher quality of life, higher levels of happiness and better declared health. The subject of the study is the meaning in life measured with The Meaning in Life Questionnaire and the presence of such emotions as nostalgia, awe and hope, and the content of imaginations measured after temporal mental simulations in Americans and Poles. The respondents had to imagine themselves in future, in 40 years and describe two events that would take place at that time. Next, participants assessed the importance of the events described by them, recognised whether during their journey through time they felt awe, hope and nostalgia, and answered the questionnaire examining the meaning in life. 204 (102 from Poland 102 from the USA ) people aged 21 to 60 participated in the study. The study checked whether there were differences in the content of the imaginations of the respondents from Poland and USA, and whether there were statistically significant difference between the declared sense of meaning in life among participants from both countries. The result of the study hane shown that there were no differences in the overall result obtained by the participants in The Meaning in Life Questionnaire , while there were statistically significant differences among the subscales of the questionnaire. It turned out that Americans have a higher presence of meaning in life than Poles, but they obtained lower results in searching of meaning in life. Studies have also shown that there was a statistically significant difference between Poles and Americans in feeling awe after a mental simulation. Poles felt higher level of awe. Images about the future differed between Poles and Americans. Poles judged that the events they described were very important to them. Interestingly, the content of American participants’ imaginations was dominated by topics related to the future of the world, ecology and world peace. There were also ideas about nice moments spent with friends and family. Among Poles, ideas related to professional career and development as well as family events dominated. Research shows that despite the lack of differences in the general meaning in life, Poles are more focused on searching for meaning in life than Americans. The study shows interesting differences between the two cultures.

Keywords: meaning in life, mental simulations, imaginations, temporal mental simulations, future, cultural differences

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Authors: Catherine Vasnetsov, Victor Vasnetsov

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Context: Thermo-responsive polymers are materials that undergo significant changes in their physical properties in response to temperature changes. These polymers have gained significant attention in research due to their potential applications in various industries and medicine. However, the molecular mechanisms underlying their behavior are not well understood, particularly in relation to cosolvency, which is crucial for practical applications. Research Aim: This study aimed to theoretically investigate the phenomenon of cosolvency in long-chain polymers using the Flory-Huggins statistical-mechanical framework. The main objective was to understand the interactions between the polymer, solvent, and cosolvent under different conditions. Methodology: The research employed a combination of Monte Carlo computer simulations and advanced machine-learning methods. The Flory-Huggins mean field theory was used as the basis for the simulations. Spinodal graphs and ternary plots were utilized to develop an initial computer model for predicting polymer behavior. Molecular dynamic simulations were conducted to mimic real-life polymer systems. Machine learning techniques were incorporated to enhance the accuracy and reliability of the simulations. Findings: The simulations revealed that the addition of very low or very high volumes of cosolvent molecules resulted in smaller radii of gyration for the polymer, indicating poor miscibility. However, intermediate volume fractions of cosolvent led to higher radii of gyration, suggesting improved miscibility. These findings provide a possible microscopic explanation for the cosolvency phenomenon in polymer systems. Theoretical Importance: This research contributes to a better understanding of the behavior of thermo-responsive polymers and the role of cosolvency. The findings provide insights into the molecular mechanisms underlying cosolvency and offer specific predictions for future experimental investigations. The study also presents a more rigorous analysis of the Flory-Huggins free energy theory in the context of polymer systems. Data Collection and Analysis Procedures: The data for this study was collected through Monte Carlo computer simulations and molecular dynamic simulations. The interactions between the polymer, solvent, and cosolvent were analyzed using the Flory-Huggins mean field theory. Machine learning techniques were employed to enhance the accuracy of the simulations. The collected data was then analyzed to determine the impact of cosolvent volume fractions on the radii of gyration of the polymer. Question Addressed: The research addressed the question of how cosolvency affects the behavior of long-chain polymers. Specifically, the study aimed to investigate the interactions between the polymer, solvent, and cosolvent under different volume fractions and understand the resulting changes in the radii of gyration. Conclusion: In conclusion, this study utilized theoretical modeling and computer simulations to investigate the phenomenon of cosolvency in long-chain polymers. The findings suggest that moderate cosolvent volume fractions can lead to improved miscibility, as indicated by higher radii of gyration. These insights contribute to a better understanding of the molecular mechanisms underlying cosolvency in polymer systems and provide predictions for future experimental studies. The research also enhances the theoretical analysis of the Flory-Huggins free energy theory.

Keywords: molecular modelling, flory-huggins, cosolvency, stimuli-responsive polymers

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Authors: H. Hentati, R. Abdelmoula, Li Jia, A. Maalej

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In this work, we present numerical simulations of the quasi-static crack propagation based on the variation approach. We perform numerical simulations of a piece of brittle material without initial crack. An alternate minimization algorithm is used. Based on these numerical results, we determine the influence of numerical parameters on the location of crack. We show the importance of trying to optimize the time of numerical computation and we present the first attempt to develop a simple numerical method to optimize this time.

Keywords: fracture mechanics, optimization, variation approach, mechanic

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Authors: Jannes Quer, Amir Niknejad, Marcus Weber

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Computational Drug Design is often based on Molecular Dynamics simulations of molecular systems. Molecular Dynamics can be used to simulate, e.g., the binding and unbinding event of a small drug-like molecule with regard to the active site of an enzyme or a receptor. However, the time-scale of the overall binding event is many orders of magnitude longer than the time-scale of simulation. Thus, there is a need to speed-up molecular simulations. In order to speed up simulations, the molecular dynamics trajectories have to be ”steared” out of local minimizers of the potential energy surface – the so-called metastabilities – of the molecular system. Increasing the kinetic energy (temperature) is one possibility to accelerate simulated processes. However, with temperature the entropy of the molecular system increases, too. But this kind ”stearing” is not directed enough to stear the molecule out of the minimum toward the saddle point. In this article, we give a new mathematical idea, how a potential energy surface can be changed in such a way, that entropy is kept under control while the trajectories are still steared out of the metastabilities. In order to compute the unsteared transition behaviour based on a steared simulation, we propose to use extrapolation methods. In the end we mathematically show, that our method accelerates the simulations along the direction, in which the curvature of the potential energy surface changes the most, i.e., from local minimizers towards saddle points.

Keywords: extrapolation, Eyring-Kramers, metastability, multilevel sampling

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Authors: Tathiana Yesenia Coy Mondragón, Jossitt William Vargas Cruz, Cristian Leonardo Gutiérrez Gómez

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The study of cosmic rays is based on two fundamental pillars: the detection of secondary cosmic rays on the Earth's surface and the detection of the source and origin of the cascade. In addition, the constant flow of RC generates a lot of interest for study due to the incidence of various natural phenomena, which makes it relevant to characterize their incidence parameters to determine their effect not only at subsoil or terrestrial surface levels but also throughout the atmosphere. To determine the physical parameters of the primary cosmic ray, the implementation of robust algorithms capable of reconstructing the cascade from the measured values is required, with a high level of reliability. Therefore, it is proposed to build a machine learning system that will be fed from the cosmic ray simulations in CORSIKA at different energies that lie in a range [10⁹-10¹²] eV. in order to generate a trained particle and pattern recognition system to obtain greater efficiency when inferring the nature of the origin of the cascade for EAS in the atmosphere considering atmospheric models.

Keywords: CORSIKA, cosmic rays, eas, Colombia

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Authors: Lahlou Dahmani, Warda Mekiri, Ahmed Boudjemia

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This scientific paper explores the comparison between the ultimate buckling load obtained through the Eurocode 3 methodology and the ultimate buckling load obtained through finite element simulations for steel columns under compression. The study aims to provide insights into the adequacy of the design rules proposed in Eurocode 3 for different slenderness ratios. The finite element simulations with the Ansys commercial program involve a geometrical and material non-linear analysis of the columns with imperfections. The loss of equilibrium is generally caused by the geometrically nonlinear effects where the column begins to buckle and lose its stability when the load reaches a certain critical value. The linear buckling analysis predicts the theoretical buckling strength of an elastic structure but the nonlinear one is more accurate with taking into account the initial imperfection.

Keywords: Ansys, linear buckling, eigen value, nonlinear buckling, slenderness ratio, Eurocode 3

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Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

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This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

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Authors: A. Alhelfi, B. Sunden

Abstract:

Cavitation in cryogenic liquids is widely present in contemporary science. In the current study, we re-examine a previously validated acoustic cavitation model which was developed for a gas bubble in liquid water. Furthermore, simulations of cryogenic fluids including the thermal effect, the effect of acoustic pressure amplitude and the frequency of sound field on the bubble dynamics are presented. A gas bubble (Helium) in liquids Nitrogen, Oxygen and Hydrogen in an acoustic field at ambient pressure and low temperature is investigated numerically. The results reveal that the oscillation of the bubble in liquid Hydrogen fluctuates more than in liquids Oxygen and Nitrogen. The oscillation of the bubble in liquids Oxygen and Nitrogen is approximately similar.

Keywords: cryogenic liquids, cavitation, rocket engineering, ultrasound

Procedia PDF Downloads 322

Authors: Odón R. Sánchez-Ccoyllo, Elizabeth Ayma-Choque, Alan Llacza

Abstract:

Sulphur dioxide (SO₂) and surface-ozone (O₃) concentrations are associated with diseases. The objective of this research is to evaluate the effectiveness of the air-quality-WRF-Chem model with a horizontal resolution of 5 km x 5 km. For this purpose, the measurements of the hourly SO₂ and O₃ concentrations available in three air quality monitoring stations in Lima, Peru were used for the purpose of validating the simulations of the SO₂ and O₃ concentrations obtained with the WRF-Chem model in February 2018. For the quantitative evaluation of the simulations of these gases, statistical techniques were implemented, such as the average of the simulations; the average of the measurements; the Mean Bias (MeB); the Mean Error (MeE); and the Root Mean Square Error (RMSE). The results of these statistical metrics indicated that the simulated SO₂ and O₃ values over-predicted the SO₂ and O₃ measurements. For the SO₂ concentration, the MeB values varied from 0.58 to 26.35 µg/m³; the MeE values varied from 8.75 to 26.5 µg/m³; the RMSE values varied from 13.3 to 31.79 µg/m³; while for O₃ concentrations the statistical values of the MeB varied from 37.52 to 56.29 µg/m³; the MeE values varied from 37.54 to 56.70 µg/m³; the RMSE values varied from 43.05 to 69.56 µg/m³.

Keywords: ground-ozone, lima, sulphur dioxide, WRF-chem

Procedia PDF Downloads 137

Authors: M. R. Akbari, H. Yousefnia, A. Ghasemi

Abstract:

Al2O3:C,Mg fluorescent nuclear track detector (FNTD) and Al2O3:C optically stimulated luminescence detector (OSLD) are becoming two of the applied detectors in ion dosimetry. Therefore, the response of these detectors to hadron beams is highly of interest in radiation therapy (RT) using ion beams. In this study, these detectors' responses to proton and Helium-4 ion beams were compared using Monte Carlo simulations. The calculated data for proton beams were compared with Markus ionization chamber (IC) measurement (in water phantom) from M.D. Anderson proton therapy center. Monte Carlo simulations were performed via the FLUKA code (version 2011.2-17). The detectors were modeled in cylindrical shape at various depths of the water phantom without shading each other for obtaining relative depth dose in the phantom. Mono-energetic parallel ion beams in different incident energies (100 MeV/n to 250 MeV/n) were collided perpendicularly on the phantom surface. For proton beams, the results showed that the simulated detectors have over response relative to IC measurements in water phantom. In all cases, there were good agreements between simulated ion ranges in the water with calculated and experimental results reported by the literature. For proton, maximum peak to entrance dose ratio in the simulated water phantom was 4.3 compared with about 3 obtained from IC measurements. For He-4 ion beams, maximum peak to entrance ratio calculated by both detectors was less than 3.6 in all energies. Generally, it can be said that FLUKA is a good tool to calculate Al2O3:C,Mg FNTD and Al2O3:C OSLD detectors responses to therapeutic proton and He-4 ion beams. It can also calculate proton and He-4 ion ranges with a reasonable accuracy.

Keywords: comparison, FNTD and OSLD detectors response, light ion beams, Monte Carlo simulations

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Authors: Arturo Ayala-Hernandez, Humberto Hijar

Abstract:

We propose a new alternative method for imposing fluid-solid boundary conditions in simulations of Multiparticle Collision Dynamics. Our method is based on the introduction of an explicit potential force acting between the fluid particles and a surface representing a solid boundary. We show that our method can be used in simulations of plane Poiseuille flows. Important quantities characterizing the flow and the fluid-solid interaction like the slip coefficient at the solid boundary and the effective viscosity of the fluid, are measured in terms of the set of independent parameters defining the numerical implementation. We find that our method can be used to simulate the correct hydrodynamic flow within a wide range of values of these parameters.

Keywords: Multiparticle Collision Dynamics, fluid-solid, boundary conditions, molecular dynamics

Procedia PDF Downloads 538