Search results for: molecular dynamics simulation.

Authors: Hamza Javar Magnier, Leslie V. Woodcock

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We report extensive molecular dynamics (MD) computational investigations into the thermodynamic description of supercritical properties for a model fluid that is the simplest realistic representation of atoms or molecules. The pair potential is a hard-sphere repulsion of diameter σ with a very short attraction of length λσ. When λ = 1.005 the range is so short that the model atoms are referred to as “adhesive spheres”. Molecular dimers, trimers …etc. up to large clusters, or droplets, of many adhesive-sphere atoms are unambiguously defined. This then defines percolation transitions at the molecular level that bound the existence of gas and liquid phases at supercritical temperatures, and which define the existence of a supercritical mesophase. Both liquid and gas phases are seen to terminate at the loci of percolation transitions, and below a second characteristic temperature (Tc2) are separated by the supercritical mesophase. An analysis of the distribution of clusters in gas, meso- and liquid phases confirms the colloidal nature of this mesophase. The general phase behaviour is compared with both experimental properties of the water-steam supercritical region and also with formally exact cluster theory of Mayer and Mayer. Both are found to be consistent with the present findings that in this system the supercritical mesophase narrows in density with increasing T > Tc and terminates at a higher Tc2 at a confluence of the primary percolation loci. The expended plot of the MD data points in the mesophase of 7 critical and supercritical isotherms in highlight this narrowing in density of the linear-slope region of the mesophase as temperature is increased above the critical. This linearity in the mesophase implies the existence of a linear combination rule between gas and liquid which is an extension of the Lever rule in the subcritical region, and can be used to obtain critical parameters without resorting to experimental data in the two-phase region. Using this combination rule, the calculated critical parameters Tc = 0.2007 and Pc = 0.0278 are found be agree with the values found by of Largo and coworkers. The properties of this supercritical mesophase are shown to be consistent with an alternative description of the phenomenon of critical opalescence seen in the supercritical region of both molecular and colloidal-protein supercritical fluids.

Keywords: critical opalescence, supercritical, square-well, percolation transition, critical parameters.

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Authors: Shashi Kant Verma, S. L. Sinha, D. K. Chandraker

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Numerical simulations of selected subchannel tracer (Potassium Nitrate) based experiments have been performed to study the capabilities of state-of-the-art of Computational Fluid Dynamics (CFD) codes. The Computational Fluid Dynamics (CFD) methodology can be useful for investigating the spacer effect on turbulent mixing to predict turbulent flow behavior such as Dimensionless mixing scalar distributions, radial velocity and vortices in the nuclear fuel assembly. A Gibson and Launder (GL) Reynolds stress model (RSM) has been selected as the primary turbulence model to be applied for the simulation case as it has been previously found reasonably accurate to predict flows inside rod bundles. As a comparison, the case is also simulated using a standard k-ε turbulence model that is widely used in industry. Despite being an isotropic turbulence model, it has also been used in the modeling of flow in rod bundles and to produce lateral velocities after thorough mixing of coolant fairly. Both these models have been solved numerically to find out fully developed isothermal turbulent flow in a 30º segment of a 54-rod bundle. Numerical simulation has been carried out for the study of natural mixing of a Tracer (Passive scalar) to characterize the growth of turbulent diffusion in an injected sub-channel and, afterwards on, cross-mixing between adjacent sub-channels. The mixing with water has been numerically studied by means of steady state CFD simulations with the commercial code STAR-CCM+. Flow enters into the computational domain through the mass inflow at the three subchannel faces. Turbulence intensity and hydraulic diameter of 1% and 5.9 mm respectively were used for the inlet. A passive scalar (Potassium nitrate) is injected through the mass fraction of 5.536 PPM at subchannel 2 (Upstream of the mixing section). Flow exited the domain through the pressure outlet boundary (0 Pa), and the reference pressure was 1 atm. Simulation results have been extracted at different locations of the mixing zone and downstream zone. The local mass fraction shows uniform mixing. The effect of the applied turbulence model is nearly negligible just before the outlet plane because the distributions look like almost identical and the flow is fully developed. On the other hand, quantitatively the dimensionless mixing scalar distributions change noticeably, which is visible in the different scale of the colour bars.

Keywords: single-phase flow, turbulent mixing, tracer, sub channel analysis

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Authors: Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević, Lidija R. Jevrić

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Prion is a protein substance whose certain form is considered as infectious agent. It is presumed to be the cause of the transmissible spongiform encephalopathies (TSEs). The protein it is composed of, called PrP, can fold in structurally distinct ways. At least one of those 3D structures is transmissible to other prion proteins. Prions can be found in brain tissue of healthy people and have certain biological role. The structure of prions naturally occurring in healthy organisms is marked as PrPc, and the structure of infectious prion is labeled as PrPSc. PrPc may play a role in synaptic plasticity and neuronal development. Also, it may be required for neuronal myelin sheath maintenance, including a role in iron uptake and iron homeostasis. PrPSc can be considered as an environmental pollutant. The main aim of this study was to carry out the molecular modeling and calculation of molecular descriptors (lipophilicity, physico-chemical and topological descriptors) of structurally diverse compounds which can be considered as anti-prion agents. Molecular modeling was conducted applying ChemBio3D Ultra version 12.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The Austin Model 1 (AM-1) was used for full geometry optimization of all structures. The obtained set of molecular descriptors is applied in analysis of similarities and dissimilarities among the tested compounds. This study is an important step in further development of quantitative structure-activity relationship (QSAR) models, which can be used for prediction of anti-prion activity of newly synthesized compounds.

Keywords: chemometrics, molecular modeling, molecular descriptors, prions, QSAR

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Authors: Hsien Hao Teng

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This study uses numerical simulation to analyze the aerodynamic characteristics of the 53-degree Lambda wing with a sweep angle and mainly discusses the numerical simulation results and physical characteristics of the wall y+. Use the commercial software Fluent to execute Mach number 0.15; when the angle of attack attitude is between 0 degrees and 27 degrees, the physical characteristics of the overall aerodynamic force are analyzed, especially when the fluid separation and vortex structure changes are discussed under the condition of high angle of attack, it will affect The instability of pitching moment. In the numerical calculation, the use of wall y+ and turbulence model will affect the prediction of vortex generation and the difference in structure. The analysis results are compared with experimental data to discuss the trend of the aerodynamic characteristics of the Lambda wing.

Keywords: lambda wing, wall function, turbulence model, computational fluid dynamics

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Authors: Hosein Falahaty, Hitoshi Gotoh, Abbas Khayyer

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Performance of a Hamiltonian based particle method in simulation of nonlinear structural dynamics is subjected to investigation in terms of stability and accuracy. The governing equation of motion is derived based on Hamilton's principle of least action, while the deformation gradient is obtained according to Weighted Least Square method. The hyper-elasticity models of Saint Venant-Kirchhoff and a compressible version similar to Mooney- Rivlin are engaged for the calculation of second Piola-Kirchhoff stress tensor, respectively. Stability along with accuracy of numerical model is verified by reproducing critical stress fields in static and dynamic responses. As the results, although performance of Hamiltonian based model is evaluated as being acceptable in dealing with intense extensional stress fields, however kinds of instabilities reveal in the case of violent collision which can be most likely attributed to zero energy singular modes.

Keywords: Hamilton's principle of least action, particle-based method, hyper-elasticity, analysis of stability

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Authors: Nicole Kaye A. Callanta, Shalimar B. Baruang, Anne Edelienne P. Tadena, Imelu G. Mordeno, Odessa May D. Escalona

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Untold numbers of children and adolescents around the world are exposed increasingly to the war on a daily basis. These experiences shape how they will view themselves, others, and the world. A wealth of studies have shown the role of family dynamics in the development of children’s attitudes, particularly their social behaviors. This specific study, however, contends that family dynamics influence peace and conflict resolution attitude and further asserts that it is brought about by the degree of emotional regulation strategies they use. Utilising purposive sampling, adolescent participant-respondents were from different schools in Southern Philipines, specifically of the cities of Marawi and Iligan, where exposure to warring clans, internal struggle between the Philippine Military and insurgencies, and the recent Marawi Seige caused by Al-Qaeda and ISIS-spawned terrorism. Results showed emotional regulation strategies mediate the relationship between family dynamics, particularly on family cohesion, and attitude towards peace. Thus implying the association between family cohesion and attitude towards peace strengthens with the use of emotional regulation strategies.

Keywords: attitude towards peace, emotional regulation strategies, family cohesion, family dynamics

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Authors: Nor Mazlin Zahari, Lian Gan, Xuerui Mao

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

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

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Authors: Abdulmannan Fadel

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Arabinoxylan is a non-starch polysaccharide (NSP), which is one of the most important polysaccharides contained within cereal grains. Wheat endosperm pentosan and rice bran contain a significant amount of arabinoxylan (7% in rice bran and 10-12% in wheat endosperm pentosan). Several methods have been used for arabinoxylan extraction with varying degrees of success e.g. enzymatic and alkaline treatment. Yet, the use of extrusion alone as a pre-treatment to increase the yield and reduce the molecular weight in wheat endosperm pentosan and rice bran has not been investigated. The samples (wheat pentosan and rice bran) were extruded using a Twin-screw extruder at a range of screw speeds (80 and 160 rpm) and barrel temperatures range (80 to 140°C) with a throughput of 30 Kg hr-1 and moisture content of 25%. Arabinoxylans were extracted with water and the extraction yield and molecular weight was determined using size exclusion high-pressure liquid chromatography system. It was found that increasing screw speed from 80 rpm to 160 rpm, did not effect the extraction yield (p < 0.05) of arabinoxylan from either the wheat endosperm pentosan or the rice bran. However, the molecular weight of the extracted arabinoxylans from pentosan was found to decrease with increasing screw speed in wheat endosperm pentosan. These low molecular weight arabinoxylans have been suggested as immunomodulators.

Keywords: arabinoxylans, extrusion, wheat endosperm pentosan, rice bran

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Authors: Can Huang, Xiaoliang Wang, Qingquan Liu

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Soil‒water coupling is an important process in landslide-generated impulse waves (LGIW) problems, accompanied by large deformation of soil, strong interface coupling and three-dimensional effect. A meshless particle method, smooth particle hydrodynamics (SPH) has great advantages in dealing with complex interface and multiphase coupling problems. This study presents an improved soil‒water coupled model to simulate LGIW problems based on an open source code DualSPHysics (v4.0). Aiming to solve the low efficiency problem in modeling real large-scale LGIW problems, graphics processing unit (GPU) acceleration technology is implemented into this code. An experimental example, subaerial landslide-generated water waves, is simulated to demonstrate the accuracy of this model. Then, the Huangtian LGIW, a real large-scale LGIW problem is modeled to reproduce the entire disaster chain, including landslide dynamics, fluid‒solid interaction, and surge wave generation. The convergence analysis shows that a particle distance of 5.0 m can provide a converged landslide deposit and surge wave for this example. Numerical simulation results are in good agreement with the limited field survey data. The application example of the Huangtian LGIW provides a typical reference for large-scale LGIW assessments, which can provide reliable information on landslide dynamics, interface coupling behavior, and surge wave characteristics.

Keywords: soil‒water coupling, landslide-generated impulse wave, large-scale, SPH

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Authors: Aliakbar Hafezi, Jalal Taherian, Mahsa Elahi, Jamshid Abedi

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Background: Patients with breast cancer with different molecular subtypes may have different pathological responses to neoadjuvant chemotherapy (NAC). The aim of this study was to evaluate the pathological response to NAC in patients with locally advanced breast cancer based on molecular subtypes. Method: In this retrospective cohort study, 210 female patients with breast cancer candidate for NAC referred to the radiation oncology departments in southern Iran between August 2019 and September 2024 were evaluated in terms of pathologic complete response (pCR) based on immunohistochemical molecular markers (estrogen and progesterone receptors, Her-2/neu and Ki-67), overall survival (OS) and disease-free survival (DFS). Results: The mean age of the patients was 38.22 ± 10.34 years, and 68 patients (32.4%) had a positive family history of breast cancer. The pCR rate was 17.6% (37 patients), which in the subtypes of luminal A, luminal B, Her-2/neu positive and triple negative was 7.7%, 16.9%, 26.5% and 21.05%, respectively. Patients with pCR had significantly better OS (78.4% vs. 49.1%, P = 0.014) and DFS (83.8% vs. 51.4%, P = 0.020) than patients with partial/no pathological response. Conclusion: It seems that the molecular subtype plays a decisive role in the clinical outcome and the pathological response to NAC in patients with locally advanced breast cancer.

Keywords: locally advanced breast cancer, neoadjuvant chemotherapy, pathologic complete response, clinical outcomes

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Authors: M. W. Sun, Y. Zhang, L. M. Zhang, Z. H. Wang, Z. Q. Chen

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In the realm of flight control, the Proportional- Derivative (PD) control is still widely used for the attitude control in practice, particularly for the pitch control, and the attitude dynamics using PD controller should be investigated deeply. According to the empirical knowledge about the unstable flight dynamics, the control parameter combination conditions to generate sole or finite number of closed-loop oscillations, which is a quite smooth response and is more preferred by practitioners, are presented in analytical or numerical manners. To analyze the effects of the combination conditions of the control parameters, the roots of several polynomials are sought to obtain feasible solutions. These conditions can also be plotted in a 2-D plane which makes the conditions be more explicit by using multiple interval operations. Finally, numerical examples are used to validate the proposed methods and some comparisons are also performed.

Keywords: attitude control, dynamic performance, numerical solving method, interval, unstable flight dynamics

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Authors: Sebastian Kölbl, Thomas Reitmaier, Mathias Hartmann

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Trial and error approaches to adapt wearable support structures to human physiology are time consuming and elaborate. However, during preliminary design, the focus lies on understanding the interaction between exoskeleton and the human body in terms of forces and moments, namely body mechanics. For the study at hand, a multi-body simulation approach has been enhanced to evaluate actual forces and moments in a human dummy model with and without a digital mock-up of an active exoskeleton. Therefore, different motion data have been gathered and processed to perform a musculosceletal analysis. The motion data are ground reaction forces, electromyography data (EMG) and human motion data recorded with a marker-based motion capture system. Based on the experimental data, the response of the human dummy model has been calibrated. Subsequently, the scalable human dummy model, in conjunction with the motion data, is connected with the exoskeleton structure. The results of the human-machine interaction (HMI) simulation platform are in particular resulting contact forces and human joint forces to compare with admissible values with regard to the human physiology. Furthermore, it provides feedback for the sizing of the exoskeleton structure in terms of resulting interface forces (stress justification) and the effect of its compliance. A stepwise approach for the setup and validation of the modeling strategy is presented and the potential for a more time and cost-effective development of wearable support structures is outlined.

Keywords: assistive devices, ergonomic design, inverse dynamics, inverse kinematics, multibody simulation

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Authors: Trudon Kabangu Mpinga, Ruth Mutala, Shaloom Mbambu, Yvette Kalubi Kashama, Kabeya Mukeba Yakasham

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A mathematical model is developed to describe the contact dynamics between the landing gear wheels of an aircraft and a wet pavement during landing. The model is based on nonlinear partial differential equations, using the Yakam Matrix to account for the interaction between solid, liquid, and solid phases. This framework incorporates the influence of environmental factors, particularly water or rain on the runway, on braking performance and aircraft stability. Given the absence of exact analytical solutions, our approach enhances the understanding of key physical phenomena, including Coulomb friction forces, hydrodynamic effects, and the deformation of the pavement under the aircraft's load. Additionally, the dynamics of aquaplaning are simulated numerically to estimate the braking performance limits on wet surfaces, thereby contributing to strategies aimed at minimizing risk during landing on wet runways.

Keywords: aircraft, modeling, simulation, yakam matrix, contact, wet runway

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Authors: Olukunle C. Olawole, Dilip K. De, Moses Emetere, Omoje Maxwell

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Graphene can stand very high temperature up to 4500 K in vacuum and has potential for application in thermionic energy converter. In this paper, we discuss the application of energy dynamics principles and the modified Richardson-Dushman Equation, to estimate the efficiency of solar power conversion to electrical power by a solar thermionic energy converter (STEC) containing emitter made of graphene. We present detailed simulation of power output for different solar insolation, diameter of parabolic concentrator, area of the graphene emitter (same as that of the collector), temperature of the collector, physical dimensions of the emitter-collector etc. After discussing possible methods of reduction or elimination of space charge problem using magnetic field and gate, we finally discuss relative advantages of using emitters made of graphene, carbon nanotube and metals respectively in a STEC.

Keywords: graphene, high temperature, modified Richardson-Dushman equation, solar thermionic energy converter

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Authors: Kai Jin, Hua Li, Qing Song

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Homeland security and border safety is an issue for any country. This paper takes the border security of US as an example to discuss the usage and efficiency of simulation tools in the homeland security application. In this study, available resources and different illegal infiltration parameters are defined, including their individual behavior and objective, in order to develop a model that describes border patrol system. A simulation model is created in Arena. This simulation model is used to study the dynamic activities in the border security. Possible factors that may affect the effectiveness of the border patrol system are proposed. Individual and factorial analysis of these factors is conducted and some suggestions are made.

Keywords: resource optimization, simulation, modeling, border security

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Authors: Makito Sakai, Takahiro Kiwata, Takumi Awa, Hiroshi Teramoto, Takaaki Kono, Kuniaki Toyoda

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Using experimental and numerical results, this paper describes the effects of tabs on the flow characteristics of a plane jet at comparatively low Reynolds numbers while focusing on the velocity field and the vortical structure. The flow visualization and velocity measurements were respectively carried out using laser Doppler velocimetry (LDV) and particle image velocimetry (PIV). In addition, three-dimensional (3D) plane jet numerical simulations were performed using ANSYS Fluent, a commercially available computational fluid dynamics (CFD) software application. We found that the spreads of jets perturbed by large delta tabs and round tabs were larger than those produced by the other tabs tested. Additionally, it was determined that a plane jet with square tabs had the smallest jet spread downstream, and the jet’s centerline velocity was larger than those of jets perturbed by the other tabs tested. It was also observed that the spanwise vortical structure of a plane jet with tabs disappeared completely. Good agreement was found between the experimental and numerical simulation velocity profiles in the area near the nozzle exit when the laminar flow model was used. However, we also found that large eddy simulation (LES) is better at predicting the developing flow field of a plane jet than the laminar and the standard k-ε turbulent models.

Keywords: plane jet, flow control, tab, flow measurement, numerical simulation

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Authors: Li Xu, Huanbao Jiang, Zhenfei Huang, Lailai Zhang

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In recent years, as global warming, the sea-ice extent of North Arctic undergoes an evident decrease and Arctic channel has attracted the attention of shipping industry. Ice crystals existing in the seawater of Arctic channel which enter the seawater system of the ship with the seawater were found blocking the seawater pipe. The appearance of cooler paralysis, auxiliary machine error and even ship power system paralysis may be happened if seriously. In order to reduce the effect of high temperature in auxiliary equipment, seawater system will use external ice-water to participate in the cooling cycle and achieve the state of its flow. The distribution of ice crystals in seawater pipe can be achieved. As the ice slurry system is solid liquid two-phase system, the flow process of ice-water mixture is very complex and diverse. In this paper, the flow process in seawater pipe of ice slurry is simulated with fluid dynamics simulation software based on k-ε turbulence model. As the ice packing fraction is a key factor effecting the distribution of ice crystals, the influence of ice packing fraction on the flowing process of ice slurry is analyzed. In this work, the simulation results show that as the ice packing fraction is relatively large, the distribution of ice crystals is uneven in the flowing process of the seawater which has such disadvantage as increase the possibility of blocking, that will provide scientific forecasting methods for the forming of ice block in seawater piping system. It has important significance for the reliability of the operating of polar ships in the future.

Keywords: ice slurry, seawater pipe, ice packing fraction, numerical simulation

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Authors: Paolo Sassi, Jorge Freiria, Gabriel Usera

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In this work, a finite volume fluid flow solver is coupled with a discrete element method module for the simulation of the dynamics of free and elastic bodies in interaction with the fluid and between themselves. The open source fluid flow solver, caffa3d.MBRi, includes the capability to work with nested overlapping grids in order to easily refine the grid in the region where the bodies are moving. To do so, it is necessary to implement a recognition function able to identify the specific mesh block in which the device is moving in. The set of overlapping finer grids might be displaced along with the set of bodies being simulated. The interaction between the bodies and the fluid is computed through a two-way coupling. The velocity field of the fluid is first interpolated to determine the drag force on each object. After solving the objects displacements, subject to the elastic bonding among them, the force is applied back onto the fluid through a Gaussian smoothing considering the cells near the position of each object. The fishnet is represented as lumped masses connected by elastic lines. The internal forces are derived from the elasticity of these lines, and the external forces are due to drag, gravity, buoyancy and the load acting on each element of the system. When solving the ordinary differential equations system, that represents the motion of the elastic and flexible bodies, it was found that the Runge Kutta solver of fourth order is the best tool in terms of performance, but requires a finer grid than the fluid solver to make the system converge, which demands greater computing power. The coupled solver is demonstrated by simulating the interaction between the fluid, an elastic fishnet and a set of free bodies being captured by the net as they are dragged by the fluid. The deformation of the net, as well as the wake produced in the fluid stream are well captured by the method, without requiring the fluid solver mesh to adapt for the evolving geometry. Application of the same strategy to the simulation of elastic structures subject to the action of wind is also possible with the method presented, and one such application is currently under development.

Keywords: computational fluid dynamics, discrete element method, fishnets, nested overlapping grids

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Authors: Hafiz Md. HasanBabu, Khandaker Mohammad Mohi Uddin, Md. IstiakJaman Ami, Rahat Hossain Faisal

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Computing in biomolecular programming performs through the different types of reactions. Proteins and nucleic acids are used to store the information generated by biomolecular programming. DNA (Deoxyribose Nucleic Acid) can be used to build a molecular computing system and operating system for its predictable molecular behavior property. The DNA device has clear advantages over conventional devices when applied to problems that can be divided into separate, non-sequential tasks. The reason is that DNA strands can hold so much data in memory and conduct multiple operations at once, thus solving decomposable problems much faster. Programmable Logic Array, abbreviated as PLA is a programmable device having programmable AND operations and OR operations. In this paper, a DNA PLA is designed by different molecular operations using DNA molecules with the proposed algorithms. The molecular PLA could take advantage of DNA's physical properties to store information and perform calculations. These include extremely dense information storage, enormous parallelism, and extraordinary energy efficiency.

Keywords: biological systems, DNA computing, parallel computing, programmable logic array, PLA, DNA

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Authors: Hao-Wen Chang, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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All-solid-state lithium batteries (ASSLBs) are increasingly recognized as a safer and more reliable alternative to conventional lithium-ion batteries due to their non-flammable nature and enhanced safety performance. ASSLBs utilize a range of solid-state electrolytes, including solid polymer electrolytes (SPEs), inorganic solid electrolytes (ISEs), and composite polymer electrolytes (CPEs). SPEs are particularly valued for their flexibility, ease of processing, and excellent interfacial compatibility with electrodes, though their ionic conductivity remains a significant limitation. ISEs, on the other hand, provide high ionic conductivity, broad electrochemical windows, and strong mechanical properties but often face poor interfacial contact with electrodes, impeding performance. CPEs, which merge the strengths of SPEs and ISEs, represent a compelling solution for next-generation ASSLBs by addressing both electrochemical and mechanical challenges. Despite their potential, the mechanisms governing lithium-ion transport within these systems remain insufficiently understood. In this study, we designed CPEs based on argyrodite-type Li₆PS₅Cl (LPSC) combined with two distinct polymer matrices: poly(ethylene oxide) (PEO) with 24.5 wt% lithium bis(trifluoromethane)sulfonimide (LiTFSI) and polycaprolactone (PCL) with 25.7 wt% LiTFSI. Through density functional theory (DFT) calculations, we investigated the interfacial chemistry of these materials, revealing critical insights into their stability and interactions. Additionally, ab initio molecular dynamics (AIMD) simulations of lithium electrodes interfaced with LPSC layers containing polymers and LiTFSI demonstrated that the polymer matrix significantly mitigates LPSC decomposition, compared to systems with only a lithium electrode and LPSC layers. These findings underscore the pivotal role of CPEs in improving the performance and longevity of ASSLBs, offering a promising path forward for next-generation energy storage technologies.

Keywords: all-solid-state lithium-ion batteries, composite solid electrolytes, DFT calculations, Li-ion transport

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Authors: Sakura Ganegama Bogodage, Andrew Yee Tat Leung

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This paper describes experimental, Computational Fluid Dynamics (CFD) and theoretical analysis of a cyclone performance, operated 1.0 g/m3 solid loading rate, at two different inlet velocities (5 m/s and 10 m/s). Comparing experimental results with theoretical and CFD simulation results, it is pronounced that the influence of solid in processing flow is significant than expected. Experimental studies based on gas- solid flows of cyclone separators are complicated as they required advanced sensitive measuring techniques, especially flow characteristics. Thus, CFD modelling and theoretical analysis are economical in analyzing cyclone separator performance but detailed clarifications of the application of these in cyclone separator performance evaluation is not yet discussed. The present study shows the limitations of influencing parameters of CFD and theoretical considerations, comparing experimental results and flow characteristics from CFD modelling.

Keywords: cyclone performance, inlet velocity, pressure drop, solid loading rate

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Authors: Kamran Siddique, Hiroyuki Asada, Yoshifumi Ogami

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The use of Micro Gas Turbine (MGT) as the engine in Unmanned Aerobic Vehicles (UAVs) and power source in Robotics is widespread these days. Research has been conducted in the past decade or so to improve the performance of different components of MGT. This type of engine has interrelated components which have non-linear characteristics. Therefore, the overall engine performance depends on the individual engine element’s performance. Computational Fluid Dynamics (CFD) is one of the simulation method tools used to analyze or even optimize MGT system performance. In this study, the compressor of the MGT is designed, and performance optimization is being done using CFD. Performance of the micro compressor is improved in order to increase the overall performance of MGT. A high value of pressure ratio is to be achieved by studying the effect of change of different operating parameters like mass flow rate and revolutions per minute (RPM) and aerodynamical and geometrical parameters on the pressure ratio of the compressor. Two types of compressor designs are considered in this study; 3D centrifugal and ‘planar’ designs. For a 10 mm impeller, the planar model is the simplest compressor model with the ease in manufacturability. On the other hand, 3D centrifugal model, although more efficient, is very difficult to manufacture using current microfabrication resources. Therefore, the planar model is the best-suited model for a micro compressor. So. a planar micro compressor has been designed that has a good pressure ratio, and it is easy to manufacture using current microfabrication technologies. Future work is to fabricate the compressor to get experimental results and validate the theoretical model.

Keywords: computational fluid dynamics, microfabrication, MEMS, unmanned aerobic vehicles

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Authors: Rui Mao, Heming Ji, Xiaoyu Wang

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Keystroke dynamics are widely used in identity recognition. It has the advantage that the individual typing rhythm is difficult to imitate. It also supports continuous authentication through the keyboard without extra devices. The existing keystroke dynamics authentication methods based on machine learning have a drawback in supporting relatively complex scenarios with massive data. There are drawbacks to both feature extraction and model optimization in these methods. To overcome the above weakness, an authentication model of keystroke dynamics based on deep learning is proposed. The model uses feature vectors formed by keystroke content and keystroke time. It ensures efficient continuous authentication by cooperating attention mechanisms with the combination of CNN and Bi-LSTM. The model has been tested with Open Data Buffalo dataset, and the result shows that the FRR is 3.09%, FAR is 3.03%, and EER is 4.23%. This proves that the model is efficient and accurate on continuous authentication.

Keywords: keystroke dynamics, identity authentication, deep learning, CNN, LSTM

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Authors: Vigen Barkhudaryan

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The influence of external effects (γ-, UV–radiations, high temperature) in presence of air oxygen on structural transformations of low-density polyethylene (LDPE) have been investigated dependent on the polymers’ thickness, the intensity and the dose of external actions. The methods of viscosimetry, light scattering, turbidimetry and gelation measuring were used for this purpose. The comparison of influence of external effects on LDPE shows, that the destruction and cross-linking processes of macromolecules proceed simultaneously with all kinds of external effects. A remarkable growth of average molecular mass of LDPE along with the irradiation doses and heat treatment exposure growth was established. It was linear for the mass average molecular mass and at the initial doses is mainly the result of the increase of the macromolecular branching. As a result, the macromolecular hydrodynamic volumes have been changed, and therefore the dependence of viscosity average molecular mass on the doses was going through the minimum at initial doses. A significant change of molecular mass, sizes and shape of macromolecules of LDPE occurs under the influence of external effects. The influence is limited only by diffusion of oxygen during -irradiation and heat treatment. At UV–irradiation the influence is limited both by diffusion of oxygen and penetration of radiation. Consequently, the molecular transformations are deeper and evident in case of -irradiation, as soon as the polymer is transformed in a whole volume. It was also established, that the mechanism of molecular transformations in polymers from the surface layer distinctly differs from those of the sample deeper layer. A comparison of the results of these investigations allows us to conclude, that the mechanisms of influence of investigated external effects on polyethylene are similar.

Keywords: cross-linking, destruction, high temperature, LDPE, γ-radiations, UV-radiations

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Authors: Ziraguen O. Williams, Shield B. Lin, Fouad N. Matari, Leslie J. Quiocho

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In a task to assist NASA in analyzing the dynamic forces caused by operational countermeasures of an astronaut’s exercise platform impacting the spacecraft, feedback delay, and signal noise were added to a simulation model of an active-controlled vibration isolation system to regulate the movement of the exercise platform. Previous simulation work was conducted primarily via MATLAB/Simulink. Two additional simulation tools used in this study were Trick and MBDyn, NASA co-developed software simulation environments. Simulation results obtained from these three tools were very similar. All simulation results support the hypothesis that an active-controlled vibration isolation system outperforms a passive-controlled system even with the addition of feedback delay and signal noise to the active-controlled system. In this paper, squat exercise was used in creating excited force to the simulation model. The exciter force from a squat exercise was calculated from the motion capture of an exerciser. The simulation results demonstrate much greater transmitted force reduction in the active-controlled system than the passive-controlled system.

Keywords: control, counterweight, isolation, vibration

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Authors: S. K. Verma, S. L. Sinha, D. K. Chandraker

Abstract:

The Advanced Heavy Water Reactor (AHWR) is a vertical pressure tube type, heavy water moderated and boiling light water cooled natural circulation based reactor. The fuel bundle of AHWR contains 54 fuel rods arranged in three concentric rings of 12, 18 and 24 fuel rods. This fuel bundle is divided into a number of imaginary interacting flow passage called subchannels. Single phase flow condition exists in reactor rod bundle during startup condition and up to certain length of rod bundle when it is operating at full power. Prediction of the thermal margin of the reactor during startup condition has necessitated the determination of the turbulent mixing rate of coolant amongst these subchannels. Thus, it is vital to evaluate turbulent mixing between subchannels of AHWR rod bundle. With the remarkable progress in the computer processing power, the computational fluid dynamics (CFD) methodology can be useful for investigating the thermal–hydraulic characteristics phenomena in the nuclear fuel assembly. The present report covers the results of simulation of pressure drop, velocity variation and turbulence intensity on single rod bundle with 54 rods in circular arrays. In this investigation, 54-rod assemblies are simulated with ANSYS Fluent 15 using steady simulations with an ANSYS Workbench meshing. The simulations have been carried out with water for Reynolds number 9861.83. The rod bundle has a mean flow area of 4853.0584 mm2 in the bare region with the hydraulic diameter of 8.105 mm. In present investigation, a benchmark k-ε model has been used as a turbulence model and the symmetry condition is set as boundary conditions. Simulation are carried out to determine the turbulent mixing rate in the simulated subchannels of the reactor. The size of rod and the pitch in the test has been same as that of actual rod bundle in the prototype. Water has been used as the working fluid and the turbulent mixing tests have been carried out at atmospheric condition without heat addition. The mean velocity in the subchannel has been varied from 0-1.2 m/s. The flow conditions are found to be closer to the actual reactor condition.

Keywords: AHWR, CFD, single-phase turbulent mixing rate, thermal–hydraulic

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Authors: Sabyasachi Mukhopadhyay, Joseph Ogutu, Hans-Peter Piepho

Abstract:

We aim to model dynamics of wildlife or pastoral livestock population for understanding of their population change and hence for wildlife conservation and promoting human welfare. The study is motivated by an age-sex structured population counts in different regions of Serengeti-Mara during the period 1989-2003. Developing reliable and realistic models for population dynamics of large herbivore population can be a very complex and challenging exercise. However, the Bayesian statistical domain offers some flexible computational methods that enable the development and efficient implementation of complex population dynamics models. In this work, we have used a novel Bayesian state-space model to analyse the dynamics of topi and hartebeest populations in the Serengeti-Mara Ecosystem of East Africa. The state-space model involves survival probabilities of the animals which further depend on various factors like monthly rainfall, size of habitat, etc. that cause recent declines in numbers of the herbivore populations and potentially threaten their future population viability in the ecosystem. Our study shows that seasonal rainfall is the most important factors shaping the population size of animals and indicates the age-class which most severely affected by any change in weather conditions.

Keywords: bayesian state-space model, Markov Chain Monte Carlo, population dynamics, conservation

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Authors: Salem El-Tohami Ashoor

Abstract:

A novel new vanadium (IV) complexes incorporating the chelating diamido cyclopentadienyl {ArN(CH2)3NAr)}2-((ηn-Cp)Cp)} (Ar = 2,6-Pri2C6H3)(Cp = C5H5 and n = 1,2,3,4 and 5) have been studied with calculation of the properties of species involved in various of cyclopentadienyl reaction. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP (Becke) (Lee–Yang–Parr) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [V(ArN(CH2)3NAr)2Cl(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of vanadium cyclopentadienyl. In the meantime the complex [V(ArN(CH2)3NAr)2Cl(η1-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) which is showed a low thermal stability in case of the just one carbon of cyclopentadienyl can be insertion with vanadium metal centre. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: vanadium (IV) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: Tsai-Pei Liu, Zhi-Rou Zheng, Tzu-Tzu Wen

Abstract:

Innovative logistics system simulation teaching is to extract the characteristics of the system through simulation methodology. The system has randomness and interaction problems in the execution time. Therefore, the simulation model can usually deal with more complex logistics process problems, giving students different learning modes. Students have more autonomy in learning time and learning progress. System simulation has become a new educational tool, but it still needs to accept many tests to use it in the teaching field. Although many business management departments in Taiwan have started to promote, this kind of simulation system teaching is still not popular, and the prerequisite for popularization is to be supported by students. This research uses an extension of Integration Unified Theory of Acceptance and Use of Technology (UTAUT2) to explore the acceptance of students in universities of science and technology to use system simulation as a learning tool. At the same time, it is hoped that this innovation can explore the effectiveness of the logistics system simulation after the introduction of teaching. The results indicated the significant influence of performance expectancy, social influence and learning value on students’ intention towards confirmed the influence of facilitating conditions and behavioral intention. The extended UTAUT2 framework helps in understanding students’ perceived value in the innovative logistics system teaching context.

Keywords: UTAUT2, logistics system simulation, learning value, Taiwan

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Authors: Ann Devitt, Mairead Brady, Markus Lamest, Stephen Gomez

Abstract:

This study set out to explore the use of an online collaborative serious game for student learning in a postgraduate introductory marketing module. The simulation game aimed to bridge the theory-practice divide in marketing by allowing students to apply theory in a safe, simulated marketplace. This study addresses the following research questions: Does an online marketing simulation game engage students higher order cognitive skills? Does collaborative activity required develop students’ “soft” skills, such as communication and negotiation? What specific affordances of the online simulation promote learning? This qualitative case study took place in 2014 with 40 postgraduate students on a Business Masters Programme. The two-week intensive module combined lectures with collaborative activity on a marketing simulation game, MMX from Pearsons. The game requires student teams to compete against other teams in a marketplace and design a marketing plan to maximize key performance indicators. The data for this study comprise essays written by students after the module reflecting on their learning on the module. A thematic analysis was conducted of the essays using the following a priori theme sets: 6 levels of the cognitive domain of Blooms taxonomy; 5 principles of Cooperative Learning; affordances of simulation environments including experiential learning; motivation and engagement; goal orientation. Preliminary findings would strongly suggest that the game facilitated students identifying the value of theory in practice, in particular for future employment; enhanced their understanding of group dynamics and their role within that; and impacted very strongly, both positively and negatively on motivation. In particular the game mechanics of MMX, which hinges on the correct identification of a target consumer group, was identified as a key determinant of extrinsic and intrinsic motivation for learners. The findings also suggest that the situation of the simulation game within a broader module which required post-game reflection was valuable in identifying key learning of marketing concepts in both the positive and the negative experiences of the game.

Keywords: simulation, marketing, serious game, cooperative learning, bloom's taxonomy

Procedia PDF Downloads 551