Search results for: simulations study

Authors: Sadia Arshad, Yifa Tang, Dumitru Baleanu

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A fractional order mathematical model is proposed that incorporate CD8+ cells, natural killer cells, cytokines and tumor cells. The tumor cells growth in the absence of an immune response is modeled by logistic law as it was the simplest form for which predictions also agreed with the experimental data. Natural Killer Cells are our first line of defense. NK cells directly kill tumor cells through several mechanisms, including the release of cytoplasmic granules containing perforin and granzyme, expression of tumor necrosis factor (TNF) family members. The effect of the NK cells on the tumor cell population is expressed with the product term. Rational form is used to describe interaction between CD8+ cells and tumor cells. A number of cytokines are produced by NKs, including tumor necrosis factor TNF, IFN, and interleukin (IL-10). Source term for cytokines is modeled by Michaelis-Menten form to indicate the saturated effects of the immune response. Stability of the equilibrium points is discussed for biologically significant values of bifurcation parameters. We studied the treatment of fractional order system by investigating analytical conditions of tumor eradication. Numerical simulations are presented to illustrate the analytical results.

Keywords: cancer model, fractional calculus, numerical simulations, stability analysis

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Authors: Çağrı Bekir Baysal, Göktuğ Burak Çalık

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Armored vehicles may have different traction layouts as a result of terrain capabilities and mobility needs. Two main categories of layouts can be separated as wheeled and tracked. Tracked vehicles have superior off-road capabilities but what they gain on terrain performance they lose on mobility front. Wheeled vehicles on the other hand do not have as good terrain capabilities as tracked vehicles but they have superior mobility capabilities such as top speed, range and agility with respect to tracked vehicles. Conventional armored vehicles employ a diesel ICE as main power source. In these vehicles ICE is mechanically connected to the powertrain. This determines the ICE rpm as a result of speed and torque requested by the driver. ICE efficiency changes drastically with torque and speed required and conventional vehicles suffer in terms of fuel consumption because of this. Hybrid electric vehicles employ at least one electric motor in order to improve fuel efficiency. There are different types of hybrid vehicles but main types are Series Hybrid, Parallel Hybrid and Series-Parallel Hybrid. These vehicles introduce an electric motor for traction and also can have a generator electric motor for range extending purposes. Having an electric motor as the traction power source brings the flexibility of either using the ICE as an alternative traction source while it is in efficient range or completely separating the ICE from traction and using it solely considering efficiency. Hybrid configurations have additional advantages for armored vehicles in addition to fuel efficiency. Heat signature, silent operation and prolonged stationary missions can be possible with the help of the high-power battery pack that will be present in the vehicle for hybrid drivetrain. Because of the reasons explained, hybrid armored vehicles are becoming a target area for military and also for vehicle suppliers. In order to have a better idea and starting point when starting a hybrid armored vehicle design, hybrid drivetrain configuration has to be selected after performing a trade-off study. This study has to include vehicle mobility simulations, integration level, vehicle level and performance level criteria. In this study different hybrid traction configurations possible for an 8x8 vehicle is compared using above mentioned criteria set. In order to compare hybrid traction configurations ease of application, cost, weight advantage, reliability, maintainability, redundancy and performance criteria have been used. Performance criteria points have been defined with the help of vehicle simulations and tests. Results of these simulations and tests also help determining required tractive power for an armored vehicle including conditions like trench and obstacle crossing, gradient climb. With the method explained in this study, each configuration is assigned a point for each criterion. This way, correct configuration can be selected objectively for every application. Also, key aspects of armored vehicles, mine protection and ballistic protection will be considered for hybrid configurations. Results are expected to vary for different types of vehicles but it is observed that having longitudinal differential locking capability improves mobility and having high motor count increases complexity in general.

Keywords: armored vehicles, electric drivetrain, electric mobility, hybrid vehicles

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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: I. Baddari, A. Riahla, M. Mezghich

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Today in the literature, we discover a lot of routing algorithms which some have been the subject of normalization. Two great classes Routing algorithms are defined, the first is the class reactive algorithms and the second that of algorithms proactive. The aim of this work is to make a comparative study between some routing algorithms. Two comparisons are considered. The first will focus on the protocols of the same class and second class on algorithms of different classes (one reactive and the other proactive). Since they are not based on analytical models, the exact evaluation of some aspects of these protocols is challenging. Simulations have to be done in order to study their performances. Our simulation is performed in NS2 (Network Simulator 2). It identified a classification of the different routing algorithms studied in a metrics such as loss of message, the time transmission, mobility, etc.

Keywords: ad-hoc network routing protocol, simulation, NS2, delay, packet loss, wideband, mobility

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Authors: Hassan Hussin Zwida

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The liquified LPG (Liquefied Petroleum Gas) drying system at the Complex is designed to remove water and mercaptans from the LPG stream. Upon saturation of the desiccant beds, a regeneration cycle becomes necessary. The original design routed the regeneration gas, produced during the LPG dryer heating cycle, to the sulfur recovery unit to the incineration. However, concerns regarding high temperatures and potential unit disruptions led to a modification where the gas is currently vented to the acid flare for the initial hour before being diverted to the LP network fuel gas system. While this addresses the temperature concerns, it generates significant smoke due to the presence of liquid hydrocarbons. This paper proposes an approach to recover the regeneration gas and redirect it back to the gas plant's (off-gas compressors) instead of sending it to the AC (Acid Flare), by utilizing the existing pipe 6” and connected to off gas compressor KO (Knock-Out ) Drums . This option is simple to operate, flexible, environment-friendly solution as long-term solution, lower in capital expenditure and increase the company's profitability. The feasibility of this proposal is supported by dynamic simulations. The simulations suggest the possibility of operating two out of the three off-gas compressors and LPG (Liquefied petroleum gas) as a liquid phase, is foreseen to be carried over and gathered at the bottom level of the KO (Knock-Out) Drum.

Keywords: thermal incinerator, off-gas compressors, environment, knock-out drums, acid flare

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Authors: Evrim Buyukaslan, Simona Jevsnik, Fatma Kalaoglu

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Simulation of fabrics is more difficult than any other simulation due to complex mechanics of fabrics. Most of the virtual garment simulation software use mass-spring model and incorporate fabric mechanics into simulation models. The accuracy and fidelity of these virtual garment simulation software is a question mark. Drape is a subjective phenomenon and evaluation of drape has been studied since 1950’s. On the other hand, fabric and garment simulation is relatively new. Understanding drape perception of subjects when looking at fabric simulations is critical as virtual try-on becomes more of an issue by enhanced online apparel sales. Projected future of online apparel retailing is that users may view their avatars and try-on the garment on their avatars in the virtual environment. It is a well-known fact that users will not be eager to accept this innovative technology unless it is realistic enough. Therefore, it is essential to understand what users see when they are displaying fabrics in a virtual environment. Are they able to distinguish the differences between various fabrics in virtual environment? The purpose of this study is to investigate human perception when looking at a virtual fabric and determine the most visually noticeable drape parameter. To this end, five different fabrics are mechanically tested, and their drape simulations are generated by commercial garment simulation software (Optitex®). The simulation images are processed by an image analysis software to calculate drape parameters namely; drape coefficient, node severity, and peak angles. A questionnaire is developed to evaluate drape properties subjectively in a virtual environment. Drape simulation images are shown to 27 subjects and asked to rank the samples according to their questioned drape property. The answers are compared to the calculated drape parameters. The results show that subjects are quite sensitive to drape coefficient changes while they are not very sensitive to changes in node dimensions and node distributions.

Keywords: drape simulation, drape evaluation, fabric mechanics, virtual fabric

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Authors: Dermot O'Brien, Vasileios Christaras, Georgios Fontaras, Igor Nai Fovino, Ioannis Kounelis

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With the rise of the Internet of Things (IoT), 5G, and blockchain (BC) technologies, vehicles are becoming ever increasingly connected and are already transmitting substantial amounts of data to the original equipment manufacturers (OEMs) servers. This data could be used to help detect mileage fraud and enable more accurate vehicle emissions monitoring. This would not only help regulators but could enable applications such as permitting efficient drivers to pay less tax, geofencing for air quality improvement, as well as pollution tolling and trading platforms for transport-related businesses and EU citizens. Other applications could include traffic management and shared mobility systems. BC enables the transmission of data with additional security and removes single points of failure while maintaining data provenance, identity ownership, and the possibility to retain varying levels of privacy depending on the requirements of the applied use case. This research performs simulations of vehicles interacting with European member state authorities and European Commission BC nodes that are running hyperleger fabric and explores whether the technology is currently feasible for transport applications such as the emission monitoring use-case.

Keywords: future transportation systems, technological innovations, policy approaches for transportation future, economic and regulatory trends, blockchain

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Authors: Bahram Talebjedi, Amirmohammad Sattari, Ahmed Zoher Sihorwala, Mina Hoorfar

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Among different droplet manipulations, controlled droplet-splitting is of great significance due to its ability to increase throughput and operational capability. Furthermore, unequal droplet-splitting can provide greater flexibility and a wider range of dilution factors. In this study, we developed two-dimensional, time-dependent complex fluid dynamics simulations to model droplet formation in a flow focusing device, followed by splitting in a Y-shaped junction with sub-channels of unequal widths. From the results obtained from the numerical study, we correlated the diameters of the droplets in the sub-channels to the Weber number, thereby demarcating the droplet splitting and non-splitting regimes.

Keywords: microfluidics, unequal droplet splitting, two phase flow, flow focusing device

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Authors: Giulia Magi Meconi, Nicholas Ballard, José M. Asua, Ronen Zangi

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Experimental and computational studies are combined to elucidate the adsorption proprieties of ionic and nonionic surfactants on hydrophobic polymer surface such us poly(styrene). To present these two types of surfactants, sodium dodecyl sulfate and poly(ethylene glycol)-block-poly(ethylene), commonly utilized in emulsion polymerization, are chosen. By applying quartz crystal microbalance with dissipation monitoring it is found that, at low surfactant concentrations, it is easier to desorb (as measured by rate) ionic surfactants than nonionic surfactants. From molecular dynamics simulations, the effective, attractive force of these nonionic surfactants to the surface increases with the decrease of their concentration, whereas, the ionic surfactant exhibits mildly the opposite trend. The contrasting behavior of ionic and nonionic surfactants critically relies on two observations obtained from the simulations. The first is that there is a large degree of interweavement between head and tails groups in the adsorbed layer formed by the nonionic surfactant (PEO/PE systems). The second is that water molecules penetrate this layer. In the disordered layer, these nonionic surfactants generate at the surface, only oxygens of the head groups present at the interface with the water phase or oxygens next to the penetrating waters can form hydrogen bonds. Oxygens inside this layer lose this favorable energy, with a magnitude that increases with the surfactants density at the interface. This reduced stability of the surfactants diminishes their driving force for adsorption. All that is shown to be in accordance with experimental results on the dynamics of surfactants desorption. Ionic surfactants assemble into an ordered structure and the attraction to the surface was even slightly augmented at higher surfactant concentration, in agreement with the experimentally determined adsorption isotherm. The reason these two types of surfactants behave differently is because the ionic surfactant has a small head group that is strongly hydrophilic, whereas the head groups of the nonionic surfactants are large and only weakly attracted to water.

Keywords: emulsion polymerization process, molecular dynamics simulations, polymer surface, surfactants adsorption

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Authors: M. R. Akbari , H. Yousefnia, E. Mirrezaei

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Range uncertainties of protons are currently a topic of interest in proton therapy. Two of the parameters that are often used to specify proton range are water equivalent thickness (WET) and water equivalent ratio (WER). Since WER values for a specific material is nearly constant at different proton energies, it is a more useful parameter to compare. In this study, WER values were calculated for different proton energies in polymethyl methacrylate (PMMA), polystyrene (PS) and aluminum (Al) using FLUKA and TRIM codes. The results were compared with analytical, experimental and simulated SEICS code data obtained from the literature. In FLUKA simulation, a cylindrical phantom, 1000 mm in height and 300 mm in diameter, filled with the studied materials was simulated. A typical mono-energetic proton pencil beam in a wide range of incident energies usually applied in proton therapy (50 MeV to 225 MeV) impinges normally on the phantom. In order to obtain the WER values for the considered materials, cylindrical detectors, 1 mm in height and 20 mm in diameter, were also simulated along the beam trajectory in the phantom. In TRIM calculations, type of projectile, energy and angle of incidence, type of target material and thickness should be defined. The mode of 'detailed calculation with full damage cascades' was selected for proton transport in the target material. The biggest difference in WER values between the codes was 3.19%, 1.9% and 0.67% for Al, PMMA and PS, respectively. In Al and PMMA, the biggest difference between each code and experimental data was 1.08%, 1.26%, 2.55%, 0.94%, 0.77% and 0.95% for SEICS, FLUKA and SRIM, respectively. FLUKA and SEICS had the greatest agreement (≤0.77% difference in PMMA and ≤1.08% difference in Al, respectively) with the available experimental data in this study. It is concluded that, FLUKA and TRIM codes have capability for Bragg curves simulation and WER values calculation in the studied materials. They can also predict Bragg peak location and range of proton beams with acceptable accuracy.

Keywords: water equivalent ratio, dosimetric materials, proton therapy, Monte Carlo simulations

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Authors: Varun K, Pramod B. Balareddy

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Estimation of wind forces plays a significant role in the in the design of large antenna parabolic reflectors. Reflector surface accuracies are very sensitive to the gain of the antenna system at higher frequencies. Hence accurate estimation of wind forces becomes important, which is primary input for design and analysis of the reflector system. In the present work, numerical simulation of wind flow using Computational Fluid Dynamics (CFD) software is used to investigate the external pressure coefficients. An extensive comparative study has been made between the CFD results and the published wind tunnel data for different wind angle of attacks (α) acting over concave to convex surfaces respectively. Flow simulations using CFD are carried out to estimate the coefficients of Drag, Lift and Moment for the parabolic reflector. Coefficients of pressures (Cp) over the front and the rear face of the reflector are extracted over surface of the reflector to study the net pressure variations. These resultant pressure variations are compared with the published wind tunnel data for different angle of attacks. It was observed from the CFD simulations, both convex and concave face of reflector system experience a band of pressure variations for the positive and negative angle of attacks respectively. In the published wind tunnel data, Pressure variations over convex surfaces are assumed to be uniform and vice versa. Chordwise and spanwise pressure variations were calculated and compared with the published experimental data. In the present work, it was observed that the maximum pressure coefficients for α ranging from +30° to -90° and α=+90° was lower. For α ranging from +45° to +75°, maximum pressure coefficients were higher as compared to wind tunnel data. This variation is due to non-uniform pressure distribution observed over front and back faces of reflector. Variations in Cd, Cl and Cm over α=+90° to α=-90° was in close resemblance with the experimental data.

Keywords: angle of attack, drag coefficient, lift coefficient, pressure coefficient

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Authors: F. Sangiorgio, J. Silfwerbrand, G. Mancini

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Geometric and mechanical properties all influence the resistance of RC structures and may, in certain combination of property values, increase the risk of a brittle failure of the whole system. This paper presents a statistical and probabilistic investigation on the resistance of RC beams designed according to Eurocodes 2 and 8, and subjected to multiple failure modes, under both the natural variation of material properties and the uncertainty associated with cross-section and transverse reinforcement geometry. A full probabilistic model based on JCSS Probabilistic Model Code is derived. Different beams are studied through material nonlinear analysis via Monte Carlo simulations. The resistance model is consistent with Eurocode 2. Both a multivariate statistical evaluation and the data clustering analysis of outcomes are then performed. Results show that the ultimate load behaviour of RC beams subjected to flexural and shear failure modes seems to be mainly influenced by the combination of the mechanical properties of both longitudinal reinforcement and stirrups, and the tensile strength of concrete, of which the latter appears to affect the overall response of the system in a nonlinear way. The model uncertainty of the resistance model used in the analysis plays undoubtedly an important role in interpreting results.

Keywords: modelling, Monte Carlo simulations, probabilistic models, data clustering, reinforced concrete members, structural design

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Authors: R. Ondarza-Rovira, T. J. M. Boyd

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Intense femtosecond laser light incident on over-critical density plasmas has shown to emit a prolific number of high-order harmonics of the driver frequency, with spectra characterized by power-law decays Pm ~ m-p, where m denotes the harmonic order and p the spectral decay index. When the laser pulse is p-polarized, plasma effects do modify the harmonic spectrum, weakening the so-called universal decay with p=8/3 to p=5/3, or below. In this work, appeal is made to a single particle radiation model in support of the predictions from particle-in-cell (PIC) simulations. Using this numerical technique we further show that the emission radiated by electrons -that are relativistically accelerated by the laser field inside the plasma, after being expelled into vacuum, the so-called Brunel electrons is characterized not only by the plasma line but also by ultraviolet harmonic orders described by the 5/3 decay index. Results obtained from these simulations suggest that for ultra-relativistic light intensities, the spectral decay index is further reduced, with p now in the range 2/3 ≤ p ≤ 4/3. This reduction is indicative of a transition from the regime where Brunel-induced plasma radiation influences the spectrum to one dominated by bremsstrahlung emission from the Brunel electrons.

Keywords: ultra-relativistic, laser-plasma interactions, high-order harmonic emission, radiation, spectrum

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Authors: Imen Asma Mbarek, Alexis Rusinek, Etienne Petit, Guy Sutter, Gautier List

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Over the past two decades, the automotive, aerospace and army industries have been paying an increasing attention to Finite Elements (FE) numerical simulations of the fracture process of their structures. Thanks to the numerical simulations, it is nowadays possible to analyze several problems involving costly and dangerous extreme loadings safely and at a reduced cost such as blast or ballistic impact problems. The present paper is concerned with ballistic impact and perforation problems involving ductile fracture of thin armor steel targets. The target fracture process depends usually on various parameters: the projectile nose shape, the target thickness and its mechanical properties as well as the impact conditions (friction, oblique/normal impact...). In this work, the investigations are concerned with the normal impact of a conical head-shaped projectile on thin armor steel targets. The main aim is to establish a comparative study of four fracture criteria that are commonly used in the fracture process simulations of structures subjected to extreme loadings such as ballistic impact and perforation. Usually, the damage initiation results from a complex physical process that occurs at the micromechanical scale. On a macro scale and according to the following fracture models, the variables on which the fracture depends are mainly the stress triaxiality ƞ, the strain rate, temperature T, and eventually the Lode angle parameter Ɵ. The four failure criteria are: the critical strain to failure model, the Johnson-Cook model, the Wierzbicki model and the Modified Hosford-Coulomb model MHC. Using the SEM, the observations of the fracture facies of tension specimen and of armor steel targets impacted at low and high incident velocities show that the fracture of the specimens is a ductile fracture. The failure mode of the targets is petalling with crack propagation and the fracture facies are covered with micro-cavities. The parameters of each ductile fracture model have been identified for three armor steels and the applicability of each criterion was evaluated using experimental investigations coupled to numerical simulations. Two loading paths were investigated in this study, under a wide range of strain rates. Namely, quasi-static and intermediate uniaxial tension and quasi-static and dynamic double shear testing allow covering various values of stress triaxiality ƞ and of the Lode angle parameter Ɵ. All experiments were conducted on three different armor steel specimen under quasi-static strain rates ranging from 10-4 to 10-1 1/s and at three different temperatures ranging from 297K to 500K, allowing drawing the influence of temperature on the fracture process. Intermediate tension testing was coupled to dynamic double shear experiments conducted on the Hopkinson tube device, allowing to spot the effect of high strain rate on the damage evolution and the crack propagation. The aforementioned fracture criteria are implemented into the FE code ABAQUS via VUMAT subroutine and they were coupled to suitable constitutive relations allow having reliable results of ballistic impact problems simulation. The calibration of the four damage criteria as well as a concise evaluation of the applicability of each criterion are detailed in this work.

Keywords: armor steels, ballistic impact, damage criteria, ductile fracture, SEM

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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: Ria Forner

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Introduction: Due to increases in the SNR at 7T and above, it becomes more favourable to make use of X-nuclear imaging. Integrated body coils tuned to 120MHz for 31P, 79MHz for 23Na, and 75 MHz for 13C at 7T were simulated with a human male, female, or child body model to assess strategies of use for metabolic MR imaging in the body. Methods: B1 and SAR efficiencies in the heart, liver, spleen, and kidneys were assessed using numerical simulations over the three frequencies with phase shimming. Results: B1+ efficiency is highly variable over the different organs, particularly for the highest frequency; however, local SAR efficiency remains relatively constant over the frequencies in all subjects. Although the optimal phase settings vary, one generic phase setting can be identified for each frequency at which the penalty in B1+ is at a max of 10%. Discussion: The simulations provide practical strategies for power optimization, B1 management, and maintaining safety. As expected, the B1 field is similar at 75MHz and 79MHz, but reduced at 120MHz. However, the B1 remains relatively constant when normalised by the square root of the peak local SAR. This is in contradiction to generalized SAR considerations of 1H MRI at different field strengths, which is defined by global SAR instead. Conclusion: Although the B1 decreases with frequency, SAR efficiency remains constant throughout the investigated frequency range. It is possible to shim the body coil to obtain a maximum of 10% extra B1+ in a specific organ in a body when compared to a generic setting.

Keywords: birdcage, multi-nuclear, B1 shimming, 7 Tesla MRI, liver, kidneys, heart, spleen

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Authors: Taiki Baba, Tomoaki Hashimoto

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The random dither quantization method enables us to achieve much better performance than the simple uniform quantization method for the design of quantized control systems. Motivated by this fact, the stochastic model predictive control method in which a performance index is minimized subject to probabilistic constraints imposed on the state variables of systems has been proposed for linear feedback control systems with random dither quantization. In other words, a method for solving optimal control problems subject to probabilistic state constraints for linear discrete-time control systems with random dither quantization has been already established. To our best knowledge, however, the feasibility of such a kind of optimal control problems has not yet been studied. Our objective in this paper is to investigate the feasibility of stochastic model predictive control problems for linear discrete-time control systems with random dither quantization. To this end, we provide the results of numerical simulations that verify the feasibility of stochastic model predictive control problems for linear discrete-time control systems with random dither quantization.

Keywords: model predictive control, stochastic systems, probabilistic constraints, random dither quantization

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Authors: Misbah Khan, Jian Wen, Muhammad Asif Shakoori

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The Organic Rankine Cycle (ORC) plays an important role in converting low-temperature heat sources into electrical power by using refrigerants as working fluids. The thermophysical properties of working fluids are essential for designing ORC. HFO-1336mzz(Z) (cis-1,1,1,4,4,4-hexafluoro-2-butene) considered as working fluid and have almost 99% low GWP and relatively same thermophysical properties used as a replacement of HFC-245fa (1,1,1,3,3-pentafluoro-propane). The environmental, safety, healthy and thermophysical properties of HFO-1336mzz(Z) are needed to use it in a practical system. In this paper, Molecular dynamics simulations were used to investigate the Homogeneous condensation, thermophysical and structural properties of HFO-1336mzz(Z) and HFC-245fa. The effect of various temperatures and pressures on thermophysical properties and condensation was extensively investigated. The liquid densities and isobaric heat capacities of this refrigerant was simulated at 273.15K to 353.15K temperatures and pressure0.5-4.0MPa. The simulation outcomes were compared with experimental data to validate our simulation method. The mean square displacement for different temperatures was investigated for dynamical analysis. The variations in potential energies and condensation rate were simulated to get insight into the condensation process. The radial distribution function was simulated at the micro level for structural analysis and revealed that the phase transition of HFO-1336mzz(Z) did not affect the intramolecular structure.

Keywords: homogenous condensation, refrigerants, molecular dynamics simulations, organic rankine cycle

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Authors: N. Rajeswara Rao, T. Venkatappa Rao, K. Sowri Babu, N. Srinivas Rao, P. S. V. Shanmukhi

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Carboxymethyl Starch (CMS) is a biopolymer derived from starch by the substitution method. CMS is proclaimed to have improved physicochemical properties than native starch. The present work deals with the effect of gamma radiation on the physicochemical properties of CMS. The samples were exposed to gamma irradiation of doses 30, 60 and 90 kGy. The resultant properties were studied with electron spin resonance (ESR), fourier transform infrared spectrometer (FTIR), differential scanning calorimeter (DSC), X-ray diffractometer (XRD) and scanning electron microscopy. Irradiation of CMS by gamma rays initiates cleavage of glucosidic bonds producing different types of radicals. Some of these radicals convert to peroxy radicals by abstracting oxygen. The ESR spectrum of CMS is anisotropic and is thought to be due to the superposition of various component spectra. In order to analyze the ESR spectrum, computer simulations were also employed. ESR spectra are also recorded under different conditions like post-irradiation times, variable temperatures and saturation behavior in order to evaluate the stability of free radicals produced on irradiation. Thermal studies from DSC depict that for CMS the gelatization process was absconded at higher doses. Relative crystallinity was reduced significantly after irradiation from XRD Studies. FTIR studies also confirm the same aspect. From ESR studies, it was concluded that irradiated CMS could be a potential reference material in ESR dosimetry.

Keywords: gamma rays, free radicals, ESR simulations, gelatization

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Authors: Amir Nazemi, Milad Ramezankhani, Marian Kӧrber, Abbas S. Milani

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The excellent strength to weight ratio of woven fabric composites, along with their high formability, is one of the primary design parameters defining their increased use in modern manufacturing processes, including those in aerospace and automotive. However, for emerging automated preform processes under the smart manufacturing paradigm, complex geometries of finished components continue to bring several challenges to the designers to cope with manufacturing defects on site. Wrinklinge. g. is a common defectoccurring during the forming process and handling of semi-finished textile composites. One of the main reasons for this defect is the weak bending stiffness of fibers in unconsolidated state, causing excessive relative motion between them. Further challenges are represented by the automated handling of large-area fiber blanks with specialized gripper systems. For fabric composites forming simulations, the finite element (FE)method is a longstanding tool usedfor prediction and mitigation of manufacturing defects. Such simulations are predominately meant, not only to predict the onset, growth, and shape of wrinkles but also to determine the best processing condition that can yield optimized positioning of the fibers upon forming (or robot handling in the automated processes case). However, the need for use of small-time steps via explicit FE codes, facing numerical instabilities, as well as large computational time, are among notable drawbacks of the current FEtools, hindering their extensive use as fast and yet efficient digital twins in industry. This paper presents a novel woven fabric simulation technique through the application of the material point method (MPM), which enables the use of much larger time steps, facing less numerical instabilities, hence the ability to run significantly faster and efficient simulationsfor fabric materials handling and forming processes. Therefore, this method has the ability to enhance the development of automated fiber handling and preform processes by calculating the physical interactions with the MPM fiber models and rigid tool components. This enables the designers to virtually develop, test, and optimize their processes based on either algorithmicor Machine Learning applications. As a preliminary case study, forming of a hemispherical plain weave is shown, and the results are compared to theFE simulations, as well as experiments.

Keywords: material point method, woven fabric composites, forming, material handling

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Authors: Adrián D. García-Soto, Alejandro Hernández-Martínez, Jesús G. Valdés-Vázquez, Reyna A. Vizguerra-Alvarez

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Reinforced concrete bridges designed by code are intended to achieve target reliability levels adequate for the geographical environment where the code is applicable. Several methods can be used to estimate such reliability levels. Many of them require the establishment of an explicit limit state function (LSF). When such LSF is not available as a close-form expression, the simulation techniques are often employed. The simulation methods are computing intensive and time consuming. Note that if the reliability of real bridges designed by code is of interest, numerical schemes, the finite element method (FEM) or computational mechanics could be required. In these cases, it can be quite difficult (or impossible) to establish a close-form of the LSF, and the simulation techniques may be necessary to compute reliability levels. To overcome the need for a large number of simulations when no explicit LSF is available, the point estimate method (PEM) could be considered as an alternative. It has the advantage that only the probabilistic moments of the random variables are required. However, in the PEM, fitting of the resulting moments of the LSF to a probability density function (PDF) is needed. In the present study, a very simple alternative which allows the assessment of the reliability levels when no explicit LSF is available and without the need of extensive simulations is employed. The alternative includes the use of the PEM, and its applicability is shown by assessing reliability levels of reinforced concrete bridges in Mexico when a numerical scheme is required. Comparisons with results by using the Monte Carlo simulation (MCS) technique are included. To overcome the problem of approximating the probabilistic moments from the PEM to a PDF, a well-known distribution is employed. The approach mixes the PEM and other classic reliability method (first order reliability method, FORM). The results in the present study are in good agreement whit those computed with the MCS. Therefore, the alternative of mixing the reliability methods is a very valuable option to determine reliability levels when no close form of the LSF is available, or if numerical schemes, the FEM or computational mechanics are employed.

Keywords: structural reliability, reinforced concrete bridges, combined approach, point estimate method, monte carlo simulation

Procedia PDF Downloads 346

Authors: Bo Hu, Mui-Choo Jong, João Frias, Irina Chubarenko, Gabriel Enrique De-la-Torre, Prabhu Kolandhasamy, Md. Jaker Hossain, Elena Esiukova, Lei Su, Hua Deng, Huahong Shi

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Plastic debris in coastal environments undergoes a series of aging processes due to the diverse environmental conditions they are exposed to. Existing research to date lacks a thorough understanding of how these processes affect exposed and non-exposed sides of plastic fragments, leading to potentially biased conclusions on how degradation occurs. This study addresses this knowledge gap by examining surface aging characteristics on both sides (e.g., cracks, delaminations, pits, wrinkles and color residues) of 1573 plastic fragments collected from 15 coastal sites worldwide and conducting outdoor aging simulations. A clear contrast was observed between the two sides of the plastic fragments, where one of the sides often displayed more pronounced aging features. Three key indicators were introduced to quantify the aging characteristics of plastic fragments, with values ranging from 0.00 to 58.00 mm/mm2 (line density), 0.00 to 92.12% (surface loss) and 0.00 to 1.51 (texture index), respectively. Outdoor simulations revealed that sun-exposed sides of plastic sheets developed more cracks, pores, and bubbles, while the shaded sides remained smoother. The annual average solar radiation intensity of 4.47 kWh in the experimental area exacerbated the degradation of the sun-exposed side, as confirmed by a significant increase in carbonyl index, with PE rising from 0.50 to 1.70, PP from 0.18 to 1.10, and PVC from 0.45 to 1.57, indicating photoaging. These results highlight the uneven weathering patterns of plastic fragments on shorelines due to varying environmental stresses. In particular, the side facing the sun exhibited more pronounced signs of aging. Outdoor experiments confirmed that the fragments’ sun-exposed sides experienced significantly higher degrees of weathering compared to the shaded sides. This study demonstrated that the divergent weathering patterns on the two sides of beach plastic fragments were primarily driven by differences in light exposure, duration, and mechanical stress.

Keywords: plastic fragments, coastal environment, surface aging features, two-sided differences

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Authors: Tshegofatso Rambau, Tonderai Muchenje

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Zero-day attacks (ZDA) are increasing day by day; there are many vulnerabilities in systems and software that date back decades. Companies keep discovering vulnerabilities in their systems and software and work to release patches and updates. A zero-day vulnerability is a software fault that is not widely known and is unknown to the vendor; attackers work very quickly to exploit these vulnerabilities. These are major security threats with a high success rate because businesses lack the essential safeguards to detect and prevent them. This study focuses on the factors and techniques that can help us detect zero-day attacks. There are various methods and techniques for detecting vulnerabilities. Various companies like edges can offer penetration testing and smart vulnerability management solutions. We will undertake literature studies on zero-day attacks and detection methods, as well as modeling approaches and simulations, as part of the study process.

Keywords: zero-day attacks, exploitation, vulnerabilities

Procedia PDF Downloads 102

Authors: A. Oukaci, R. Toufouti, D. Dib, l. Atarsia

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This article presents a multitude of alternative techniques to control the vector control, namely the nonlinear control and sliding mode control. Moreover, the implementation of their control law applied to the high-performance to the induction motor with the objective to improve the tracking control, ensure stability robustness to parameter variations and disturbance rejection. Tests are performed numerical simulations in the Matlab/Simulink interface, the results demonstrate the efficiency and dynamic performance of the proposed strategy.

Keywords: Induction Motor (IM), Non-linear Control (NLC), Sliding Mode Control (SMC), nonlinear sliding surface

Procedia PDF Downloads 572

Authors: Mira Ezora Zainal Abidin, Siti Fauzuna Othman, Zalina Harun, M. Hafiz M. Pikri

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In a fire incident involving a Nitrogen storage tank that over-pressured and exploded, resulting in a fire in one of the units in a refinery, lack of data and evidence hampered the investigation to determine the root cause. Instrumentation and fittings were destroyed in the fire. To make it worst, this incident occurred during the COVID-19 pandemic, making collecting and testing evidence delayed. In addition to that, the storage tank belonged to a third-party company which requires legal agreement prior to the refinery getting approval to test the remains. Despite all that, the investigation had to be carried out with stakeholders demanding answers. The investigation team had to devise alternative means to support whatever little evidence came out as the most probable root cause. International standards, practices, and previous incidents on similar tanks were referred. To narrow down to just one root cause from 8 possible causes, transient simulations were conducted to simulate the overpressure scenarios to prove and eliminate the other causes, leaving one root cause. This paper shares the methodology used and details how transient simulations were applied to help solve this. The experience and lessons learned gained from the event investigation and from numerous case studies via transient analysis in finding the root cause of the accident leads to the formulation of future mitigations and design modifications aiming at preventing such incidents or at least minimize the consequences from the fire incident.

Keywords: fire, transient, simulation, relief

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Authors: Chiu-Neng Su, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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In lithium-ion batteries (LIBs) the solid–electrolyte interphase (SEI) layer, which forms on the anode surface, plays a crucial role in stabilizing battery performance. Over the past two decades, efforts to enhance LIB electrolytes have primarily focused on refining the quality of SEI components. Despite these endeavors, several observed phenomena remain inadequately improved the SEI layer. Consequently, there has been a significant surge in research interest regarding the behavior of electrolyte solvation structures to elucidate improvements in battery performance. Thus, in this study, we aimed to explore the solvation structures of LiPF₆ in a mixture of organic solvents, tetrahydrofuran (THF) and 2-methyl-tetrahydrofuran (MTHF) using ab-initio molecular dynamics (AIMD) simulations. Our work investigated the solvation structure of electrolytes with different salt concentrations: low-concentration electrolyte (1.0M LiPF6 in 1:1v/v mixture of THF and MTHF), and high-concentration electrolyte (2.0M LiPF₆ in 1:1v/v mixture of THF and MTHF) and compared them with that of conventional electrolyte (1.0M LiPF₆ in 1:1v/v mixture of ethylene carbonate (EC) and dimethyl carbonate (DMC)). Furthermore, the reduction stability of Li+ solvation structures in these electrolyte systems are investigated. It is found that the first solvation shell of Li+ primary consists of THF. We also analyzed the molecular orbital energy levels to understand the reducing stability of these solvents. Compared with the solvation sheath of commercial electrolyte, the THF/MTHF-containing electrolytes have a higher lowest unoccupied molecular orbital (LUMO) energy level, resulting in improved reduction and interface stability. It has been shown that Li-Al alloy can significantly improve cycle life and promote the formation of a dense SEI layer. Therefore, this study aims to construct the solvation structures obtained from calculations of the pure electrolyte system on the surface of Al-Li alloy. Additionally, AIMD simulations will be conducted to investigate chemical reactions at the interface. This investigation aims to elucidate the composition of the SEI layer formed. Furthermore, Bader charges are used to determine the origin and flow of electrons, thereby revealing the sequence of reduction reactions for generating SEI layers.

Keywords: lithium, aluminum, alloy, battery, solvation structure

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Authors: Bruno RamaëL, GwenaëL Page, Catherine Knopf-Lenoir, Olivier Baledent, Anne-Virginie Salsac

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No routine technique currently exists for clinicians to measure the mechanical properties of vascular walls non-invasively. Most of the data available in the literature come from traction or dilatation tests conducted ex vivo on native blood vessels. The objective of the study is to develop a non-invasive characterization technique based on Magnetic Resonance Imaging (MRI) measurements of the deformation of vascular walls under pulsating blood flow conditions. The goal is to determine the mechanical properties of the vessels by inverse analysis, coupling imaging measurements and numerical simulations of the fluid-structure interactions. The hyperelastic properties are identified using Solidworks and Ansys workbench (ANSYS Inc.) solving an optimization technique. The vessel of interest targeted in the study is the common carotid artery. In vivo MRI measurements of the vessel anatomy and inlet velocity profiles was acquired along the facial vascular network on a cohort of 30 healthy volunteers: - The time-evolution of the blood vessel contours and, thus, of the cross-section surface area was measured by 3D imaging angiography sequences of phase-contrast MRI. - The blood flow velocity was measured using a 2D CINE MRI phase contrast (PC-MRI) method. Reference arterial pressure waveforms were simultaneously measured in the brachial artery using a sphygmomanometer. The three-dimensional (3D) geometry of the arterial network was reconstructed by first creating an STL file from the raw MRI data using the open source imaging software ITK-SNAP. The resulting geometry was then transformed with Solidworks into volumes that are compatible with Ansys softwares. Tetrahedral meshes of the wall and fluid domains were built using the ANSYS Meshing software, with a near-wall mesh refinement method in the case of the fluid domain to improve the accuracy of the fluid flow calculations. Ansys Structural was used for the numerical simulation of the vessel deformation and Ansys CFX for the simulation of the blood flow. The fluid structure interaction simulations showed that the systolic and diastolic blood pressures of the common carotid artery could be taken as reference pressures to identify the mechanical properties of the different arteries of the network. The coefficients of the hyperelastic law were identified using Ansys Design model for the common carotid. Under large deformations, a stiffness of 800 kPa is measured, which is of the same order of magnitude as the Young modulus of collagen fibers. Areas of maximum deformations were highlighted near bifurcations. This study is a first step towards patient-specific characterization of the mechanical properties of the facial vessels. The method is currently applied on patients suffering from facial vascular malformations and on patients scheduled for facial reconstruction. Information on the blood flow velocity as well as on the vessel anatomy and deformability will be key to improve surgical planning in the case of such vascular pathologies.

Keywords: identification, mechanical properties, arterial walls, MRI measurements, numerical simulations

Procedia PDF Downloads 319

Authors: Mohammad R. Rahim, Shagil Akhtar, Prem K. Bharti, Syed Muneeb Iqbal

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Deformation and energy absorption studies with corrugated tubes where corrugation is perpendicular to the line of action which coincides exactly with the unstrained axis of the tubes. In the present study, several specimens with various geometric parameters are prepared and compressed quasi-statistically in ANSYS Workbench. It is observed that tubes with perpendicular corrugation alters the deformation condition considerably and culminates in a substantial escalation in energy absorption scope in juxtaposed with the tubes having a circular cross-section. This study will help automotive, aerospace and various other industries to design superior components with perpendicular corrugated tubes and will reduce the experimental trials by conducting the numerical simulations.

Keywords: ANSYS Workbench, deformation and energy absorption, corrugated tubes, quasi-static compression

Procedia PDF Downloads 386

Authors: Sahithi Yarlagadda

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The design of antenna is constrained by mathematical and geometrical parameters. Though there are diverse antenna structures with wide range of feeds yet, there are many geometries to be tried, which cannot be customized into predefined computational methods. The antenna design and optimization qualify to apply evolutionary algorithmic approach since the antenna parameters weights dependent on geometric characteristics directly. The evolutionary algorithm can be explained simply for a given quality function to be maximized. We can randomly create a set of candidate solutions, elements of the function's domain, and apply the quality function as an abstract fitness measure. Based on this fitness, some of the better candidates are chosen to seed the next generation by applying recombination and permutation to them. In conventional approach, the quality function is unaltered for any iteration. But the antenna parameters and geometries are wide to fit into single function. So, the weight coefficients are obtained for all possible antenna electrical parameters and geometries; the variation is learnt by mining the data obtained for an optimized algorithm. The weight and covariant coefficients of corresponding parameters are logged for learning and future use as datasets. This paper drafts an approach to obtain the requirements to study and methodize the evolutionary approach to automated antenna design for our past work on Vivaldi antenna as test candidate. The antenna parameters like gain, directivity, etc. are directly caged by geometries, materials, and dimensions. The design equations are to be noted here and valuated for all possible conditions to get maxima and minima for given frequency band. The boundary conditions are thus obtained prior to implementation, easing the optimization. The implementation mainly aimed to study the practical computational, processing, and design complexities that incur while simulations. HFSS is chosen for simulations and results. MATLAB is used to generate the computations, combinations, and data logging. MATLAB is also used to apply machine learning algorithms and plotting the data to design the algorithm. The number of combinations is to be tested manually, so HFSS API is used to call HFSS functions from MATLAB itself. MATLAB parallel processing tool box is used to run multiple simulations in parallel. The aim is to develop an add-in to antenna design software like HFSS, CSTor, a standalone application to optimize pre-identified common parameters of wide range of antennas available. In this paper, we have used MATLAB to calculate Vivaldi antenna parameters like slot line characteristic impedance, impedance of stripline, slot line width, flare aperture size, dielectric and K means, and Hamming window are applied to obtain the best test parameters. HFSS API is used to calculate the radiation, bandwidth, directivity, and efficiency, and data is logged for applying the Evolutionary genetic algorithm in MATLAB. The paper demonstrates the computational weights and Machine Learning approach for automated antenna optimizing for Vivaldi antenna.

Keywords: machine learning, Vivaldi, evolutionary algorithm, genetic algorithm

Procedia PDF Downloads 109