Search results for: multi-physics simulations

Authors: Haydar Kepekçi, Baha Zafer, Hasan Rıza Güven

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Noise disturbance is one of the major factors considered in the fast development of aircraft technology. This paper reviews the flow field, which is examined on the 2D NACA0015 and 3D NACA0012 blade profile using SST k-ω turbulence model to compute the unsteady flow field. We inserted the time-dependent flow area variables in Ffowcs-Williams and Hawkings (FW-H) equations as an input and Sound Pressure Level (SPL) values will be computed for different angles of attack (AoA) from the microphone which is positioned in the computational domain to investigate effect of augmentation of unsteady 2D and 3D airfoil region noise level. The computed results will be compared with experimental data which are available in the open literature. As results; one of the calculated Cp is slightly lower than the experimental value. This difference could be due to the higher Reynolds number of the experimental data. The ANSYS Fluent software was used in this study. Fluent includes well-validated physical modeling capabilities to deliver fast, accurate results across the widest range of CFD and multiphysics applications. This paper includes a study which is on external flow over an airfoil. The case of 2D NACA0015 has approximately 7 million elements and solves compressible fluid flow with heat transfer using the SST turbulence model. The other case of 3D NACA0012 has approximately 3 million elements.

Keywords: 3D blade profile, noise disturbance, aeroacoustics, Ffowcs-Williams and Hawkings (FW-H) equations, k-ω-SST turbulence model

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Authors: Manuel I. Capel, Antonio Tomeu, Alberto Salguero

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Tumor growth from a transformed cancer-cell up to a clinically apparent mass spans through a range of spatial and temporal magnitudes. Through computer simulations, Cellular Automata (CA) can accurately describe the complexity of the development of tumors. Tumor development prognosis can now be made -without making patients undergo through annoying medical examinations or painful invasive procedures- if we develop appropriate CA-based software tools. In silico testing mainly refers to Computational Biology research studies of application to clinical actions in Medicine. To establish sound computer-based models of cellular behavior, certainly reduces costs and saves precious time with respect to carrying out experiments in vitro at labs or in vivo with living cells and organisms. These aim to produce scientifically relevant results compared to traditional in vitro testing, which is slow, expensive, and does not generally have acceptable reproducibility under the same conditions. For speeding up computer simulations of cellular models, specific literature shows recent proposals based on the CA approach that include advanced techniques, such the clever use of supporting efficient data structures when modeling with deterministic stochastic cellular automata. Multiparadigm and multiscale simulation of tumor dynamics is just beginning to be developed by the concerned research community. The use of stochastic cellular automata (SCA), whose parallel programming implementations are open to yield a high computational performance, are of much interest to be explored up to their computational limits. There have been some approaches based on optimizations to advance in multiparadigm models of tumor growth, which mainly pursuit to improve performance of these models through efficient memory accesses guarantee, or considering the dynamic evolution of the memory space (grids, trees,…) that holds crucial data in simulations. In our opinion, the different optimizations mentioned above are not decisive enough to achieve the high performance computing power that cell-behavior simulation programs actually need. The possibility of using multicore and GPU parallelism as a promising multiplatform and framework to develop new programming techniques to speed-up the computation time of simulations is just starting to be explored in the few last years. This paper presents a model that incorporates parallel processing, identifying the synchronization necessary for speeding up tumor growth simulations implemented in Java and C++ programming environments. The speed up improvement that specific parallel syntactic constructs, such as executors (thread pools) in Java, are studied. The new tumor growth parallel model is proved using implementations with Java and C++ languages on two different platforms: chipset Intel core i-X and a HPC cluster of processors at our university. The parallelization of Polesczuk and Enderling model (normally used by researchers in mathematical oncology) proposed here is analyzed with respect to performance gain. We intend to apply the model and overall parallelization technique presented here to solid tumors of specific affiliation such as prostate, breast, or colon. Our final objective is to set up a multiparadigm model capable of modelling angiogenesis, or the growth inhibition induced by chemotaxis, as well as the effect of therapies based on the presence of cytotoxic/cytostatic drugs.

Keywords: cellular automaton, tumor growth model, simulation, multicore and manycore programming, parallel programming, high performance computing, speed up

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Authors: Divya Vats, Sanjay Mahajani

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The clarification of sugarcane juice plays a pivotal role in the production of non-centrifugal sugar (NCS), profoundly influencing the quality of the final NCS product. In this study, we have investigated the kinetics and mathematical modeling of the batch clarification process. The turbidity of the clarified cane juice (NTU) emerges as the determinant of the end product’s color. Moreover, this parameter underscores the significance of considering other variables as performance indicators for accessing the efficacy of the clarification process. Temperature-controlled experiments were meticulously conducted in a laboratory-scale batch mode. The primary objective was to discern the essential and optimized parameters crucial for augmenting the clarity of cane juice. Additionally, we explored the impact of pH and flocculant loading on the kinetics. Particle Image Velocimetry (PIV) is employed to comprehend the particle-particle and fluid-particle interaction. This technique facilitated a comprehensive understanding, paving the way for the subsequent multiphase computational fluid dynamics (CFD) simulations using the Eulerian-Lagrangian approach in the Ansys fluent. Impressively, these simulations accurately replicated comparable velocity profiles. The final mechanism of this study helps to make a mathematical model and presents a valuable framework for transitioning from the traditional batch process to a continuous process. The ultimate aim is to attain heightened productivity and unwavering consistency in product quality.

Keywords: non-centrifugal sugar, particle image velocimetry, computational fluid dynamics, mathematical modeling, turbidity

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Authors: Narendra Akhadkar, Silvestre Cano, Christophe Gourru

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Injection-molded parts are widely used in power system protection products. One of the biggest challenges in an injection molding process is shrinkage and warpage of the molded parts. All these geometrical variations may have an adverse effect on the quality of the product, functionality, cost, and time-to-market. The situation becomes more challenging in the case of intricate shapes and in mass production using multi-cavity tools. To control the effects of shrinkage and warpage, it is very important to correctly find out the input parameters that could affect the product performance. With the advances in the computer-aided engineering (CAE), different tools are available to simulate the injection molding process. For our case study, we used the MoldFlow insight tool. Our aim is to predict the spread of the functional dimensions and geometrical variations on the part due to variations in the input parameters such as material viscosity, packing pressure, mold temperature, melt temperature, and injection speed. The input parameters may vary during batch production or due to variations in the machine process settings. To perform the accurate product assembly variation simulation, the first step is to perform an individual part variation simulation to render realistic tolerance ranges. In this article, we present a method to simulate part variations coming from the input parameters variation during batch production. The method is based on computer simulations and experimental validation using the full factorial design of experiments (DoE). The robustness of the simulation model is verified through input parameter wise sensitivity analysis study performed using simulations and experiments; all the results show a very good correlation in the material flow direction. There exists a non-linear interaction between material and the input process variables. It is observed that the parameters such as packing pressure, material, and mold temperature play an important role in spread on functional dimensions and geometrical variations. This method will allow us in the future to develop accurate/realistic virtual prototypes based on trusted simulated process variation and, therefore, increase the product quality and potentially decrease the time to market.

Keywords: correlation, molding process, tolerance, sensitivity analysis, variation simulation

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Authors: Hela Ayeb Mrabtini, Ghazi Bellakhal, Jamel Chahed

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The presence of the dispersed phase in gas-liquid bubbly flow considerably alters the liquid turbulence. The bubbles induce turbulent fluctuations that enhance the global liquid turbulence level and alter the mechanisms of turbulence. RANS modeling of uniformly sheared flows on an isolated sphere centered in a control volume is performed using first and second order turbulence closures. The sphere is placed in the production-dissipation equilibrium zone where the liquid velocity is set equal to the relative velocity of the bubbles. The void fraction is determined by the ratio between the sphere volume and the control volume. The analysis of the turbulence statistics on the control volume provides numerical results that are interpreted with regard to the effect of the bubbles wakes on the turbulence structure in uniformly sheared bubbly flow. We assumed for this purpose that at low void fraction where there is no hydrodynamic interaction between the bubbles, the single-phase flow simulation on an isolated sphere is representative on statistical average of a sphere network. The numerical simulations were firstly validated against the experimental data of bubbly homogeneous turbulence with constant shear and then extended to produce numerical results for a wide range of shear rates from 0 to 10 s^-1. These results are compared with our turbulence closure proposed for gas-liquid bubbly flows. In this closure, the turbulent stress tensor in the liquid is split into a turbulent dissipative part produced by the gradient of the mean velocity which also contains the turbulence generated in the bubble wakes and a pseudo-turbulent non-dissipative part induced by the bubbles displacements. Each part is determined by a specific transport equation. The simulations of uniformly sheared flows on an isolated sphere reproduce the mechanisms related to the turbulent part, and the numerical results are in perfect accordance with the modeling of the transport equation of the turbulent part. The reduction of second order turbulence closure provides a description of the modification of turbulence structure by the bubbles presence using a dimensionless number expressed in terms of two-time scales characterizing the turbulence induced by the shear and that induced by bubbles displacements. The numerical simulations carried out in the framework of a comprehensive analysis reproduce particularly the attenuation of the turbulent friction showed in the experimental results of bubbly homogeneous turbulence subjected to a constant shear.

Keywords: gas-liquid bubbly flows, homogeneous turbulence, turbulence closure, uniform shear

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Authors: Ahmed Banda, Alaa Maghrabi, Aiman Fakieh

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Terahertz (THz) range lies in the area between 0.1 to 10 THz. The process of generating and detecting THz can be done through different techniques. One of the most familiar techniques is done through a photoconductive antenna (PCA). The process of generating THz radiation at PCA includes applying a laser pump in femtosecond and DC voltage difference. However, photocurrent is generated at PCA, which its value is affected by different parameters (e.g., dielectric properties, DC voltage difference and incident power of laser pump). THz radiation is used for biomedical applications. However, different biomedical fields need new technologies to meet patients’ needs (e.g. blood-related conditions). In this work, a novel method to check the red blood cells (RBCs) concentration of a blood sample using PCA is presented. RBCs constitute 44% of total blood volume. RBCs contain Hemoglobin that transfers oxygen from lungs to body organs. Then it returns to the lungs carrying carbon dioxide, which the body then gets rid of in the process of exhalation. The configuration has been simulated and optimized using COMSOL Multiphysics. The differentiation of RBCs concentration affects its dielectric properties (e.g., the relative permittivity of RBCs in the blood sample). However, the effects of four blood samples (with different concentrations of RBCs) on photocurrent value have been tested. Photocurrent peak value and RBCs concentration are inversely proportional to each other due to the change of dielectric properties of RBCs. It was noticed that photocurrent peak value has dropped from 162.99 nA to 108.66 nA when RBCs concentration has risen from 0% to 100% of a blood sample. The optimization of this method helps to launch new products for diagnosing blood-related conditions (e.g., anemia and leukemia). The resultant electric field from DC components can not be used to count the RBCs of the blood sample.

Keywords: biomedical applications, photoconductive antenna, photocurrent, red blood cells, THz radiation

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Authors: Julia Cristina Bonaldo, Christophe L. Martin, Severine Romero Baivier, Stephane Mazerat

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Alumina refractories are commonly used in steel and foundry industries. These refractories are prepared through a powder metallurgy route. They are a mixture of hard alumina particles and graphite platelets embedded into a soft carbonic matrix (binder). The powder can be cold pressed isostatically or uniaxially, depending on the application. The compact is then fired to obtain the final product. The quality of the product is governed by the microstructure of the composite and by the process parameters. The compaction behavior and the mechanical properties of the fired product depend greatly on the amount of each phase, on their morphology and on the initial microstructure. In order to better understand the link between these parameters and the macroscopic behavior, we use the Discrete Element Method (DEM) to simulate the compaction process and the fracture behavior of the fired composite. These simulations are coupled with well-designed experiments. Four mixes with various amounts of Al₂O₃ and binder were tested both experimentally and numerically. In DEM, each particle is modelled and the interactions between particles are taken into account through appropriate contact or bonding laws. Here, we model a bimodal mixture of large Al₂O₃ and small Al₂O₃ covered with a soft binder. This composite is itself mixed with graphite platelets. X-ray tomography images are used to analyze the morphologies of the different components. Large Al₂O₃ particles and graphite platelets are modelled in DEM as sets of particles bonded together. The binder is modelled as a soft shell that covers both large and small Al₂O₃ particles. When two particles with binder indent each other, they first interact through this soft shell. Once a critical indentation is reached (towards the end of compaction), hard Al₂O₃ - Al₂O₃ contacts appear. In accordance with experimental data, DEM simulations show that the amount of Al₂O₃ and the amount of binder play a major role for the compaction behavior. The graphite platelets bend and break during the compaction, also contributing to the macroscopic stress. Firing step is modeled in DEM by ascribing bonds to particles which contact each other after compaction. The fracture behavior of the compacted mixture is also simulated and compared with experimental data. Both diametrical tests (Brazilian tests) and triaxial tests are carried out. Again, the link between the amount of Al₂O₃ particles and the fracture behavior is investigated. The methodology described here can be generalized to other particulate materials that are used in the ceramic industry.

Keywords: cold compaction, composites, discrete element method, refractory materials, x-ray tomography

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Authors: Han Gul Lee

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When water treatments utilities are designed, an initial construction site risk assessment is conducted. This helps us to understand general safety risks that each utility needs to be complemented in the designing stage. Once it’s built, an additional risk reassessment process secures and supplements its disaster management and response plan. Because of its constantly changing surroundings with city renovation and developments, the degree of various risks that each facility has to face changes. Therefore, to improve the preparedness for spill incidents or disasters, emergency managers should run spill simulations with the available scientific technologies. This research used a two-dimensional flow routing model to simulate its spill disaster scenario based on its digital elevation model (DEM) collected with drone technologies. The results of the simulations can help emergency managers to supplement their response plan with concrete situational awareness in advance. Planning based on this simulation model minimizes its potential loss and damage when an incident like earthquakes man-made disaster happens, which could eventually be a threat in a public health context. This pilot research provides an additional paradigm to increase the preparedness to spill disasters. Acknowledgment: This work was supported by Korea Environmental Industry & Technology Institute (KEITI) through Environmental R&D Project on the Disaster Prevention of Environmental Facilities Program funded by Korea Ministry of Environment (MOE) (No.202002860001).

Keywords: risk assessment, disaster management, water treatment utilities, situational awareness, drone technologies

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Authors: Javier Varillas, Jorge Alcalá

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We investigate dislocation avalanche phenomena in face-centered cubic (FCC) and body-centered cubic (BCC) crystals using massive, large-scale molecular dynamics (MD) simulations. The analysis is focused on the intermittent development of dense dislocation arrangements subjected to uniaxial tensile straining under displacement control. We employ a novel computational scheme that allows us to inject an entangled dislocation structure in periodic MD domains. We assess the emission of plastic bursts (or dislocation avalanches) in terms of the sharp stress drops detected in the stress-strain curve. The plastic activity corresponds to the sporadic operation of specific dislocation glide processes exhibiting quiescent periods between successive avalanche events. We find that the plastic intermittences in our simulations do not overlap in time under sufficiently low strain rates as dissipation operates faster than driving, where the dense dislocation networks evolve through the emission of dislocation avalanche events whose carried slip adheres to self-organized power-law distributions. These findings enable the extension of the slip distributions obtained from strict displacement-controlled micropillar compression experiments towards smaller values of slip size. Our results furnish further understanding upon the development of entangled dislocation networks in metal plasticity, including specific mechanisms of dislocation propagation and annihilation, along with the evolution of specific dislocation populations through dislocation density analyses.

Keywords: dislocations, intermittent plasticity, molecular dynamics, slip distributions

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Authors: Joao Garretto, R. J. Yarwood, Vamsi Borra, Frank Li

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Bluetooth Low Energy (BLE) has emerged as one of the main wireless communication technologies used in low-power electronics, such as wearables, beacons, and Internet of Things (IoT) devices. BLE’s energy efficiency characteristic, smart mobiles interoperability, and Over the Air (OTA) capabilities are essential features for ultralow-power devices, which are usually designed with size and cost constraints. Most current research regarding the power analysis of BLE devices focuses on the theoretical aspects of the advertising and scanning cycles, with most results being presented in the form of mathematical models and computer software simulations. Such computer modeling and simulations are important for the comprehension of the technology, but hardware measurement is essential for the understanding of how BLE devices behave in real operation. In addition, recent literature focuses mostly on the BLE technology, leaving possible applications and its analysis out of scope. In this paper, a coin cell battery-powered BLE Data Acquisition Device, with a 4-in-1 sensor and one accelerometer, is proposed and evaluated with respect to its Power Consumption. First, evaluations of the device in advertising mode with the sensors turned off completely, followed by the power analysis when each of the sensors is individually turned on and data is being transmitted, and concluding with the power consumption evaluation when both sensors are on and respectively broadcasting the data to a mobile phone. The results presented in this paper are real-time measurements of the electrical current consumption of the BLE device, where the energy levels that are demonstrated are matched to the BLE behavior and sensor activity.

Keywords: bluetooth low energy, power analysis, BLE advertising cycle, wireless sensor node

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Authors: Júlia Cristina Bonaldo, Christophe L. Martin, Martiniano Piccico, Keith Beale, Roop Kishore, Severine Romero-Baivier

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Refractory composite materials employed in steel casting applications are prone to cracking and material damage because of the very high operating temperature (thermal shock) and mismatched properties of the constituent phases. The fracture behavior of a model MgO-C composite refractory is investigated to quantify and characterize its thermal shock resistance, employing a cold crushing test and Brazilian test with fractographic analysis. The discrete element method (DEM) is used to generate numerical refractory composites. The composite in DEM is represented by an assembly of bonded particle clusters forming perfectly spherical aggregates and single spherical particles. For the stresses to converge with a low standard deviation and a minimum number of particles to allow reasonable CPU calculation time, representative volume element (RVE) numerical packings are created with various numbers of particles. Key microscopic properties are calibrated sequentially by comparing stress-strain curves from crushing experimental data. Comparing simulations with experiments also allows for the evaluation of crack propagation, fracture energy, and strength. The crack propagation during Brazilian experimental tests is monitored with digital image correlation (DIC). Simulations and experiments reveal three distinct types of fracture. The crack may spread throughout the aggregate, at the aggregate-matrix interface, or throughout the matrix.

Keywords: refractory composite, fracture mechanics, crack propagation, DEM

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Authors: Won Yeol Choi, Sangmo Kang

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The propulsion of a bacterial flagellum in a viscous fluid has attracted many interests in the field of biological hydrodynamics, but remains yet fully understood and thus still a challenging problem. In this study, therefore, we have numerically investigated the flow around a steadily rotating micro-sized spring to further understand such bacterial flagellum propulsion. Note that a bacterium gains thrust (propulsive force) by rotating the flagellum connected to the body through a bio motor to move forward. For the investigation, we convert the spring model from the micro scale to the macro scale using a similitude law (scale law) and perform simulations on the converted macro-scale model using a commercial software package, CFX v13 (ANSYS). To scrutinize the propulsion characteristics of the flagellum through the simulations, we make parameter studies by changing some flow parameters, such as the pitch, helical radius and rotational speed of the spring and the Reynolds number (or fluid viscosity), expected to affect the thrust force experienced by the rotating spring. Results show that the propulsion characteristics depend strongly on the parameters mentioned above. It is observed that the forward thrust increases in a linear fashion with either of the rotational speed or the fluid viscosity. In addition, the thrust is directly proportional to square of the helical radius and but the thrust force is increased and then decreased based on the peak value to the pitch. Finally, we also present the appropriate flow and pressure fields visualized to support the observations.

Keywords: fluid viscosity, hydrodynamics, similitude, propulsive force

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Authors: Anjali Uday, Yuting Wang, Andres Alfonso Pena Olare

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The Discrete Element Method is a promising approach to modeling microscopic behaviors of granular materials. The quality of the simulations however depends on the model parameters utilized. The present study focuses on calibration and validation of the discrete element parameters for Cuxhaven sand based on the experimental data from triaxial and oedometer tests. A sensitivity analysis was conducted during the sample preparation stage and the shear stage of the triaxial tests. The influence of parameters like rolling resistance, inter-particle friction coefficient, confining pressure and effective modulus were investigated on the void ratio of the sample generated. During the shear stage, the effect of parameters like inter-particle friction coefficient, effective modulus, rolling resistance friction coefficient and normal-to-shear stiffness ratio are examined. The calibration of the parameters is carried out such that the simulations reproduce the macro mechanical characteristics like dilation angle, peak stress, and stiffness. The above-mentioned calibrated parameters are then validated by simulating an oedometer test on the sand. The oedometer test results are in good agreement with experiments, which proves the suitability of the calibrated parameters. In the next step, the calibrated and validated model parameters are applied to forecast the micromechanical behavior including the evolution of contact force chains, buckling of columns of particles, observation of non-coaxiality, and sample inhomogeneity during a simple shear test. The evolution of contact force chains vividly shows the distribution, and alignment of strong contact forces. The changes in coordination number are in good agreement with the volumetric strain exhibited during the simple shear test. The vertical inhomogeneity of void ratios is documented throughout the shearing phase, which shows looser structures in the top and bottom layers. Buckling of columns is not observed due to the small rolling resistance coefficient adopted for simulations. The non-coaxiality of principal stress and strain rate is also well captured. Thus the micromechanical behaviors are well described using the calibrated and validated material parameters.

Keywords: discrete element model, parameter calibration, triaxial test, oedometer test, simple shear test

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Authors: E. Yarar, E. A. Guven, S. Karabay

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In this study, a comprehensive simulation was made for the cold tube drawing with fixed plug. The cold tube drawing process is preferred due to its high surface quality and the high mechanical properties. In drawing processes applied to materials with low plastic deformability, cracks can occur on the surfaces and the process efficiency decreases. The aim of the work is to investigate the effects of different drawing parameters on drawing forces and stresses. In the simulations, optimum conditions were investigated for four different materials, Ti64Al4V, AA5052, AISI4140, and C365. One of the most important parameters for the cold drawing process is the die angle. Three dies were designed for the analysis with semi die angles of 5°, 10°, and 15°. Three different parameters were used for the friction coefficient between die and the material. In the simulations, reduction of area and the drawing speed is kept constant. Drawing is done in one pass. According to the simulation results, the highest drawing forces were obtained in Ti64Al4V. As the semi die angle increases, the drawing forces decrease. The change in semi die angle was most effective on Ti64Al4V. Increasing the coefficient of friction is another effect that increases the drawing forces. The increase in the friction coefficient has also increased in drawing stresses. The increase in die angle also increased the drawing stress distribution for the other three materials outside C365. According to the results of the analysis, it is found that the designed drawing die is suitable for drawing. The lowest drawing stress distribution and drawing forces were obtained for AA5052. Drawing die parameters have a direct effect on the results. In addition, lubricants used for drawing have a significant effect on drawing forces.

Keywords: cold tube drawing, drawing force, drawing stress, semi die angle

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Authors: R. Pravin Kumar, L. Roopa

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Enzymes are molecular machines used in various industries such as pharmaceuticals, cosmetics, food and animal feed, paper and leather processing, biofuel, and etc. Nevertheless, this has been possible only by the breath-taking efforts of the chemists and biologists to evolve/engineer these mysterious biomolecules to work the needful. Main agenda of this enzyme engineering project is to derive screening and selection tools to obtain focused libraries of enzyme variants with desired qualities. The methodologies for this research include the well-established directed evolution, rational redesign and relatively less established yet much faster and accurate insilico methods. This concept was initiated as a Receptor Rependent-4Dimensional Quantitative Structure Activity Relationship (RD-4D-QSAR) to predict kinetic properties of enzymes and extended here to study transaminase by a 7D QSAR approach. Induced-fit scenarios were explored using Quantum Mechanics/Molecular Mechanics (QM/MM) simulations which were then placed in a grid that stores interactions energies derived from QM parameters (QMgrid). In this study, the mutated enzymes were immersed completely inside the QMgrid and this was combined with solvation models to predict descriptors. After statistical screening of descriptors, QSAR models showed > 90% specificity and > 85% sensitivity towards the experimental activity. Mapping descriptors on the enzyme structure revealed hotspots important to enhance the enantioselectivity of the enzyme.

Keywords: QMgrid, QM/MM simulations, RD-4D-QSAR, transaminase

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Authors: Ahmed Tamer AlMotasem, Jens Bergström, Anders Gåård, Pavel Krakhmalev, Thijs Jan Holleboom

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In sheet metal forming processes, accumulation and transfer of sheet material to tool surfaces, often referred to as galling, is the major cause of tool failure. Initiation of galling is assumed to occur due to local adhesive wear between two surfaces. Therefore, reducing adhesion between the tool and the work sheet has a great potential to improve the tool materials galling resistance. Experimental observations and theoretical studies show that the presence of primary micro-sized carbides and/or nitrides in alloyed steels may significantly improve galling resistance. Generally, decreased adhesion between the ceramic precipitates and the sheet material counter-surface are attributed as main reason to the latter observations. On the other hand, adhesion processes occur at an atomic scale and, hence, fundamental understanding of galling can be obtained via atomic scale simulations. In the present study, molecular dynamics simulations are used, with utilizing second nearest neighbor embedded atom method potential to investigate the influence of nano-sized cementite precipitates embedded in tool atoms. The main aim of the simulations is to gain new fundamental knowledge on galling initiation mechanisms. Two tool/work piece configurations, iron/iron and iron-cementite/iron, are studied under dry sliding conditions. We find that the average frictional force decreases whereas the normal force increases for the iron-cementite/iron system, in comparison to the iron/iron configuration. Moreover, the average friction coefficient between the tool/work-piece decreases by about 10 % for the iron-cementite/iron case. The increase of the normal force in the case of iron-cementite/iron system may be attributed to the high stiffness of cementite compared to bcc iron. In order to qualitatively explain the effect of cementite on adhesion, the adhesion force between self-mated iron/iron and cementite/iron surfaces has been determined and we found that iron/cementite surface exhibits lower adhesive force than that of iron-iron surface. The variation of adhesion force with temperature was investigated up to 600 K and we found that the adhesive force, generally, decreases with increasing temperature. Structural analyses show that plastic deformation is the main deformation mechanism of the work-piece, accompanied with dislocations generation.

Keywords: adhesion, cementite, galling, molecular dynamics

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Authors: Tivani Phosa Mashamba-Thompson, Mahmoud E. S. Soliman

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To date, the cause of neurodegeneration is not well understood and diseases that stem from neurodegeneration currently have no known cures. Cathepsin B (CB) enzyme is known to be involved in the production of peptide neurotransmitters and toxic peptides in neurodegenerative diseases (NDs). CA-074Me is a membrane-permeable irreversible selective cathepsin B (CB) inhibitor as confirmed by in vivo studies. Due to the lack of the crystal structure, the binding mode of CA-074Me with the human CB at molecular level has not been previously reported. The main aim of this study is to gain an insight into the binding mode of CB CA-074Me to human CB using various computational tools. Herein, molecular dynamics simulations, binding free energy calculations and per-residue energy decomposition analysis were employed to accomplish the aim of the study. Another objective was to identify novel CB inhibitors based on the structure of CA-074Me using fragment based drug design using scaffold hoping drug design approach. Results showed that two of the designed ligands (hit 1 and hit 2) were found to have better binding affinities than the prototype inhibitor, CA-074Me, by ~2-3 kcal/mol. Per-residue energy decomposition showed that amino acid residues Cys29, Gly196, His197 and Val174 contributed the most towards the binding. The Van der Waals binding forces were found to be the major component of the binding interactions. The findings of this study should assist medicinal chemist towards the design of potential irreversible CB inhibitors.

Keywords: cathepsin B, scaffold hopping, docking, molecular dynamics, binding-free energy, neurodegerative diseases

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Authors: Felix Platzer, Eric Fimbinger

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In Discrete Element Method (DEM) simulations, the breakage behavior of particles can be simulated based on different principles. In the case of large, complex-shaped particles that show various breakage patterns depending on the scenario leading to the failure and often only break locally instead of fracturing completely, some of these principles do not lead to realistic results. The reason for this is that in said cases, the methods in question, such as the Particle Replacement Method (PRM) or Voronoi Fracture, replace the initial particle (that is intended to break) into several sub-particles when certain breakage criteria are reached, such as exceeding the fracture energy. That is why those methods are commonly used for the simulation of materials that fracture completely instead of breaking locally. That being the case, when simulating local failure, it is advisable to pre-build the initial particle from sub-particles that are bonded together. The dimensions of these sub-particles consequently define the minimum size of the fracture results. This structure of bonded sub-particles enables the initial particle to break at the location of the highest local loads – due to the failure of the bonds in those areas – with several sub-particle clusters being the result of the fracture, which can again also break locally. In this project, different methods for the generation and calibration of complex-shaped particle conglomerates using bonded particle modeling (BPM) to enable the ability to depict more realistic fracture behavior were evaluated based on the example of filter cake. The method that proved suitable for this purpose and which furthermore allows efficient and realistic simulation of breakage behavior of complex-shaped particles applicable to industrial-sized simulations is presented in this paper.

Keywords: bonded particle model, DEM, filter cake, particle breakage

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Authors: Roberta Gentry

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A mixed methods study that examined candidate’s perceptions of the use of computerized simulation as an effective tool to learn classroom management will be presented. The development, implementation, and assessment of the simulation and candidate data on the feasibility of the approach in comparison to other methods will be presented.

Keywords: behavior management, simulations, teacher preparation, teacher education

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Authors: Siva K. Bathina, Sudheer Siddapureddy

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Pool fires are formed when the flammable liquid accidentally spills on the ground or water and ignites. Pool fire is a kind of buoyancy-driven and diffusion flame. There have been many pool fire accidents caused during processing, handling and storing of liquid fuels in chemical and oil industries. Such kind of accidents causes enormous damage to property as well as the loss of lives. Pool fires are complex in nature due to the strong interaction among the combustion, heat and mass transfers and pyrolysis at the fuel surface. Moreover, the experimental study of such large complex fires involves fire safety issues and difficulties in performing experiments. In the present work, large eddy simulations are performed to study such complex fire scenarios using fire dynamic simulator. A 1 m diesel pool fire is considered for the studied cases, and diesel is chosen as it is most commonly involved fuel in fire accidents. Fire simulations are performed by specifying two different boundary conditions: one the fuel is in liquid state and pyrolysis model is invoked, and the other by assuming the fuel is initially in a vapor state and thereby prescribing the mass loss rate. A domain of size 11.2 m × 11.2 m × 7.28 m with uniform structured grid is chosen for the numerical simulations. Grid sensitivity analysis is performed, and a non-dimensional grid size of 12 corresponding to 8 cm grid size is considered. Flame properties like mass burning rate, irradiance, and time-averaged axial flame temperature profile are predicted. The predicted steady-state mass burning rate is 40 g/s and is within the uncertainty limits of the previously reported experimental data (39.4 g/s). Though the profile of the irradiance at a distance from the fire along the height is somewhat in line with the experimental data and the location of the maximum value of irradiance is shifted to a higher location. This may be due to the lack of sophisticated models for the species transportation along with combustion and radiation in the continuous zone. Furthermore, the axial temperatures are not predicted well (for any of the boundary conditions) in any of the zones. The present study shows that the existing models are not sufficient enough for modeling blended fuels like diesel. The predictions are strongly dependent on the experimental values of the soot yield. Future experiments are necessary for generalizing the soot yield for different fires.

Keywords: burning rate, fire accidents, fire dynamic simulator, pyrolysis

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Authors: Manoj Sarda, Abhishek Agarwal, Juhi Kaushik, Vatsal Sanjay, Arup Kumar Das

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Railways in India remain primary mode of transport having one of the largest networks in the world and catering to billions of transits yearly. Catastrophic economic damage and loss to life is encountered over the past few decades due to fire to locomotives. Study of fire dynamics and fire propagation plays an important role in evacuation planning and reducing losses. Simulation based study of propagation of fire and soot inside an air conditioned coach of Indian locomotive is done in this paper. Finite difference based solver, Fire Dynamic Simulator (FDS) version 6 has been used for analysis. A single air conditioned 3 tier coupe closed to ambient surroundings by glass windows having occupancy for 8 people is the basic unit of the domain. A system of three such coupes combined is taken to be fundamental unit for the entire study to resemble effect to an entire coach. Analysis of flame and soot contours and concentrations is done corresponding to variations in heat release rate per unit volume (HRRPUA) of fire source, variations in conditioned air velocity being circulated inside coupes by vents and an alternate fire initiation and propagation mechanism via ducts. Quantitative results of fractional area in top and front view of the three coupes under fire and smoke are obtained using MATLAB (IMT). Present simulations and its findings will be useful for organizations like Commission of Railway Safety and others in designing and implementing safety and evacuation measures.

Keywords: air conditioned coaches, fire propagation, flame contour, soot flow, train fire

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Authors: Masoud Safdari, Jacob Fish

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Despite vast amount of existing theoretical knowledge, the implementation of a universal multiscale modeling, analysis, and simulation software framework remains challenging. Existing multiscale software and solutions are often domain-specific, closed-source and mandate a high-level of experience and skills in both multiscale analysis and programming. Furthermore, tools currently existing for Atomistic-to-Continuum (AtC) multiscaling are developed with the assumptions such as accessibility of high-performance computing facilities to the users. These issues mentioned plus many other challenges have reduced the adoption of multiscale in academia and especially industry. In the current work, we introduce Multiscale Hub (MsHub), an effort towards making AtC more accessible through cloud services. As a joint effort between academia and industry, MsHub provides a universal web-enabled framework for practical multiscaling. Developed on top of universally acclaimed scientific programming language Python, the package currently provides an open-source, comprehensive, easy-to-use framework for AtC coupling. MsHub offers an easy to use interface to prominent molecular dynamics and multiphysics continuum mechanics packages such as LAMMPS and MFEM (a free, lightweight, scalable C++ library for finite element methods). In this work, we first report on the design philosophy of MsHub, challenges identified and issues faced regarding its implementation. MsHub takes the advantage of a comprehensive set of tools and algorithms developed for AtC that can be used for a variety of governing physics. We then briefly report key AtC algorithms implemented in MsHub. Finally, we conclude with a few examples illustrating the capabilities of the package and its future directions.

Keywords: atomistic, continuum, coupling, multiscale

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Authors: F. Q. Shao, W. Q. Wang, Y. Yin, T. P. Yu, D. B. Zou, J. M. Ouyang

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The Radiation Pressure Acceleration (RPA) mechanism is very promising in laser-driven ion acceleration because of high laser-ion energy conversion efficiency. Although some experiments have shown the characteristics of RPA, the energy of ions is quite limited. The ion energy obtained in experiments is only several MeV/u, which is much lower than theoretical prediction. One possible limiting factor is the transverse instability incited in the RPA process. The transverse instability is basically considered as the Rayleigh-Taylor (RT) instability, which is a kind of interfacial instability and occurs when a light fluid pushes against a heavy fluid. Multi-dimensional particle-in-cell (PIC) simulations show that the onset of transverse instability will destroy the acceleration process and broaden the energy spectrum of fast ions during the RPA dominant ion acceleration processes. The evidence of the RT instability driven by radiation pressure has been observed in a laser-foil interaction experiment in a typical RPA regime, and the dominant scale of RT instability is close to the laser wavelength. The development of transverse instability in the radiation-pressure-acceleration dominant laser-foil interaction is numerically examined by two-dimensional particle-in-cell simulations. When a laser interacts with a foil with modulated surface, the internal instability is quickly incited and it develops. The linear growth and saturation of the transverse instability are observed, and the growth rate is numerically diagnosed. In order to optimize interaction parameters, a method of information entropy is put forward to describe the chaotic degree of the transverse instability. With moderate modulation, the transverse instability shows a low chaotic degree and a quasi-monoenergetic proton beam is produced.

Keywords: information entropy, radiation pressure acceleration, Rayleigh-Taylor instability, transverse instability

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Authors: M. Khorshed Alam, H. Takaba

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The catalytic properties of metal usually change by intermixturing with another metal in polymer electrolyte fuel cells. Pt-Ru alloy is one of the much-talked used alloy to enhance the CO oxidation. In this work, we have investigated the CO coverage on the Pt2Ru3 nanoparticle with different atomic conformation of Pt and Ru using a combination of material informatics with computational chemistry. Density functional theory (DFT) calculations used to describe the adsorption strength of CO and H with different conformation of Pt Ru ratio in the Pt2Ru3 slab surface. Then through the Monte Carlo (MC) simulations we examined the segregation behaviour of Pt as a function of surface atom ratio, subsurface atom ratio, particle size of the Pt2Ru3 nanoparticle. We have constructed a regression equation so as to reproduce the results of DFT only from the structural descriptors. Descriptors were selected for the regression equation; xa-b indicates the number of bonds between targeted atom a and neighboring atom b in the same layer (a,b = Pt or Ru). Terms of xa-H2 and xa-CO represent the number of atoms a binding H2 and CO molecules, respectively. xa-S is the number of atom a on the surface. xa-b- is the number of bonds between atom a and neighboring atom b located outside the layer. The surface segregation in the alloying nanoparticles is influenced by their component elements, composition, crystal lattice, shape, size, nature of the adsorbents and its pressure, temperature etc. Simulations were performed on different size (2.0 nm, 3.0 nm) of nanoparticle that were mixing of Pt and Ru atoms in different conformation considering of temperature range 333K. In addition to the Pt2Ru3 alloy we also considered pure Pt and Ru nanoparticle to make comparison of surface coverage by adsorbates (H2, CO). Hence, we assumed the pure and Pt-Ru alloy nanoparticles have an fcc crystal structures as well as a cubo-octahedron shape, which is bounded by (111) and (100) facets. Simulations were performed up to 50 million MC steps. From the results of MC, in the presence of gases (H2, CO), the surfaces are occupied by the gas molecules. In the equilibrium structure the coverage of H and CO as a function of the nature of surface atoms. In the initial structure, the Pt/Ru ratios on the surfaces for different cluster sizes were in range of 0.50 - 0.95. MC simulation was employed when the partial pressure of H2 (PH2) and CO (PCO) were 70 kPa and 100-500 ppm, respectively. The Pt/Ru ratios decrease as the increase in the CO concentration, without little exception only for small nanoparticle. The adsorption strength of CO on the Ru site is higher than the Pt site that would be one of the reason for decreasing the Pt/Ru ratio on the surface. Therefore, our study identifies that controlling the nanoparticle size, composition, conformation of alloying atoms, concentration and chemical potential of adsorbates have impact on the steadiness of nanoparticle alloys which ultimately and also overall catalytic performance during the operations.

Keywords: anode catalysts, fuel cells, material informatics, Monte Carlo

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Authors: Mina Rabipour, Elena Pallaske, Floyd Hassenrück, Rocio Rebollido-Rios

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Protein tyrosine kinases, including Lyn kinase of the Src family kinases (SFK), regulate cell proliferation, survival, and differentiation. Lyn kinase has been implicated in various cancers, positioning it as a promising therapeutic target. However, the conserved ATP-binding pocket across SFKs makes developing selective inhibitors challenging. This study aims to address this limitation by exploring the potential for allosteric modulation of Lyn kinase, focusing on how its structural dynamics and specific oncogenic mutations impact its conformation and function. To achieve this, we combined homology modeling, molecular dynamics simulations, and data science techniques to conduct microsecond-length simulations. Our approach allowed a detailed investigation into the interplay between Lyn’s catalytic and regulatory domains, identifying key conformational states involved in allosteric regulation. Additionally, we evaluated the structural effects of Dasatinib, a competitive inhibitor, and ATP binding on Lyn active conformation. Notably, our simulations show that cancer-related mutations, specifically I364L/N and E290D/K, shift Lyn toward an inactive conformation, contrasting with the active state of the wild-type protein. This may suggest how these mutations contribute to aberrant signaling in cancer cells. We conducted a dynamical network analysis to assess residue-residue interactions and the impact of mutations on the Lyn intramolecular network. This revealed significant disruptions due to mutations, especially in regions distant from the ATP-binding site. These disruptions suggest potential allosteric sites as therapeutic targets, offering an alternative strategy for Lyn inhibition with higher specificity and fewer off-target effects compared to ATP-competitive inhibitors. Our findings provide insights into Lyn kinase regulation and highlight allosteric sites as avenues for selective drug development. Targeting these sites may modulate Lyn activity in cancer cells, reducing toxicity and improving outcomes. Furthermore, our computational strategy offers a scalable approach for analyzing other SFK members or kinases with similar properties, facilitating the discovery of selective allosteric modulators and contributing to precise cancer therapies.

Keywords: lyn tyrosine kinase, mutation analysis, conformational changes, dynamic network analysis, allosteric modulation, targeted inhibition

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Authors: S. MacDougall-Davis, S. Wysling, R. Willmore

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Background: The application of good non-technical skills, also known as crew resource management (CRM), is central to the delivery of safe, effective healthcare. The authors have been running remote trauma courses for over 10 years, primarily focussing on developing participants’ CRM in time-critical, high-stress clinical situations. The course has undergone an iterative process over the past 10 years. We employ a number of experiential learning techniques for improving CRM, including small group workshops, military command tasks, high fidelity simulations with reflective debriefs, and a ‘flipped classroom’, where participants are asked to create their own simulations and assess and debrief their colleagues’ CRM. We created a randomised simulation study to assess the impact of our course on UK medical students’ CRM, both at an individual and a teams level. Methods: Sixteen students took part. Four clinical scenarios were devised, designed to be of similar urgency and complexity. Professional moulage effects and experienced clinical actors were used to increase fidelity and to further simulate high-stress environments. Participants were block randomised into teams of 4; each team was randomly assigned to one pre-course simulation. They then underwent our 5 day remote trauma CRM course. Post-course, students were re-randomised into four new teams; each was randomly assigned to a post-course simulation. All simulations were videoed. The footage was reviewed by two independent CRM-trained assessors, who were blinded to the before/after the status of the simulations. Assessors used the internationally validated team emergency assessment measure (TEAM) to evaluate key areas of team performance, as well as a global outcome rating. Prior to the study, assessors had scored two unrelated scenarios using the same assessment tool, demonstrating 89% concordance. Participants also completed pre- and post-course questionnaires. Likert scales were used to rate individuals’ perceived NTS ability and their confidence to work in a team in time-critical, high-stress situations. Results: Following participation in the course, a significant improvement in CRM was observed in all areas of team performance. Furthermore, the global outcome rating for team performance was markedly improved (40-70%; mean 55%), thus demonstrating an impact at Level 4 of Kirkpatrick’s hierarchy. At an individual level, participants’ self-perceived CRM improved markedly after the course (35-70% absolute improvement; mean 55%), as did their confidence to work in a team in high-stress situations. Conclusion: Our study demonstrates that with a short, cost-effective course, using easily reproducible teaching sessions, it is possible to significantly improve participants’ CRM skills, both at an individual and, perhaps more importantly, at a teams level. The successful functioning of multi-disciplinary teams is vital in a healthcare setting, particularly in high-stress, time-critical situations. Good CRM is of paramount importance in these scenarios. The authors believe that these concepts should be introduced from the earliest stages of medical education, thus promoting a culture of effective CRM and embedding an early appreciation of the importance of these skills in enabling safe and effective healthcare.

Keywords: crew resource management, non-technical skills, training, simulation

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Authors: Muhsin Kizhisseri, Jorg Schluter, Saleh Gharie

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Atherosclerosis is the main reason of stroke, which is one of the deadliest diseases in the world. The carotid artery in the brain is the prominent location for atherosclerotic progression, which hinders the blood flow into the brain. The inclusion of computational fluid dynamics (CFD) into the diagnosis cycle to understand the hemodynamics of the patient-specific carotid artery can give insights into stroke prediction. Realistic outlet boundary conditions are an inevitable part of the numerical simulations, which is one of the major factors in determining the accuracy of the CFD results. The Windkessel model-based outlet boundary conditions can give more realistic characteristics of the distal vascular branches of the carotid artery, such as the resistance to the blood flow and compliance of the distal arterial walls. This study aims to find the most influential distal branches of the carotid artery by using the Windkessel model parameters in the outlet boundary conditions. The parametric study approach to Windkessel model parameters can include the geometrical features of the distal branches, such as radius and length. The incorporation of the variations of the geometrical features of the major distal branches such as the middle cerebral artery, anterior cerebral artery, and ophthalmic artery through the Windkessel model can aid in identifying the most influential distal branch in the carotid artery. The results from this study can help physicians and stroke neurologists to have a more detailed and accurate judgment of the patient's condition.

Keywords: stroke, carotid artery, computational fluid dynamics, patient-specific, Windkessel model, distal vascular branches

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Authors: Tai Yuan Yu, Pei-Jen Wang

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A simulation scheme of rotational motions for predictions of bump-type gas foil bearings operating at steady-state is proposed; and, the scheme is based on multi-physics coupling computer aided engineering packages modularized with computational fluid dynamic model and structure elasticity model to numerically solve the dynamic equation of motions of a hydrodynamic loaded shaft supported by an elastic bump foil. The bump foil is assumed to be modelled as infinite number of Hookean springs mounted on stiff wall. Hence, the top foil stiffness is constant on the periphery of the bearing housing. The hydrodynamic pressure generated by the air film lubrication transfers to the top foil and induces elastic deformation needed to be solved by a finite element method program, whereas the pressure profile applied on the top foil must be solved by a finite element method program based on Reynolds Equation in lubrication theory. As a result, the equation of motions for the bearing shaft are iteratively solved via coupling of the two finite element method programs simultaneously. In conclusion, the two-dimensional center trajectory of the shaft plus the deformation map on top foil at constant rotational speed are calculated for comparisons with the experimental results.

Keywords: computational fluid dynamics, fluid structure interaction multi-physics simulations, gas foil bearing, load capacity

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Authors: Baha-Aldeen S. Algmati, Ahmed R. Ballil

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Multiphase flows occur widely in many engineering and industrial processes as well as in the environment we live in. In particular, bubbly flows are considered to be crucial phenomena in fluid flow applications and can be studied and analyzed experimentally, analytically, and computationally. In the present paper, the dynamic motion of an air bubble rising within a column of liquid is numerically simulated using an open-source CFD modeling tool 'OpenFOAM'. An interface tracking numerical algorithm called MULES algorithm, which is built-in OpenFOAM, is chosen to solve an appropriate mathematical model based on the volume of fluid (VOF) numerical method. The bubbles initially have a spherical shape and starting from rest in the stagnant column of liquid. The algorithm is initially verified against numerical results and is also validated against available experimental data. The comparison revealed that this algorithm provides results that are in a very good agreement with the 2D numerical data of other CFD codes. Also, the results of the bubble shape and terminal velocity obtained from the 3D numerical simulation showed a very good qualitative and quantitative agreement with the experimental data. The simulated rising bubbles yield a very small percentage of error in the bubble terminal velocity compared with the experimental data. The obtained results prove the capability of OpenFOAM as a powerful tool to predict the behavior of rising characteristics of the spherical bubbles in the stagnant column of liquid. This will pave the way for a deeper understanding of the phenomenon of the rise of bubbles in liquids.

Keywords: CFD simulations, multiphase flows, OpenFOAM, rise of bubble, volume of fluid method, VOF

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Authors: Eugen Rusu

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The objective of the work proposed is to perform an analysis of the wave conditions in the Black Sea basin. This is especially focused on the spatial and temporal occurrences and on the dynamics of the most extreme storms in the context of the climate changes. A numerical modelling system, based on the spectral phase averaged wave model SWAN, has been implemented and validated against both in situ measurements and remotely sensed data, all along the sea. Moreover, a successive correction method for the assimilation of the satellite data has been associated with the wave modelling system. This is based on the optimal interpolation of the satellite data. Previous studies show that the process of data assimilation improves considerably the reliability of the results provided by the modelling system. This especially concerns the most sensitive cases from the point of view of the accuracy of the wave predictions, as the extreme storm situations are. Following this numerical approach, it has to be highlighted that the results provided by the wave modelling system above described are in general in line with those provided by some similar wave prediction systems implemented in enclosed or semi-enclosed sea basins. Simulations of this wave modelling system with data assimilation have been performed for the 30-year period 1987-2016. Considering this database, the next step was to analyze the intensity and the dynamics of the higher storms encountered in this period. According to the data resulted from the model simulations, the western side of the sea is considerably more energetic than the rest of the basin. In this western region, regular strong storms provide usually significant wave heights greater than 8m. This may lead to maximum wave heights even greater than 15m. Such regular strong storms may occur several times in one year, usually in the wintertime, or in late autumn, and it can be noticed that their frequency becomes higher in the last decade. As regards the case of the most extreme storms, significant wave heights greater than 10m and maximum wave heights close to 20m (and even greater) may occur. Such extreme storms, which in the past were noticed only once in four or five years, are more recent to be faced almost every year in the Black Sea, and this seems to be a consequence of the climate changes. The analysis performed included also the dynamics of the monthly and annual significant wave height maxima as well as the identification of the most probable spatial and temporal occurrences of the extreme storm events. Finally, it can be concluded that the present work provides valuable information related to the characteristics of the storm conditions and on their dynamics in the Black Sea. This environment is currently subjected to high navigation traffic and intense offshore and nearshore activities and the strong storms that systematically occur may produce accidents with very serious consequences.

Keywords: Black Sea, extreme storms, SWAN simulations, waves

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