Search results for: spatio-temporal dynamics

Authors: Nurul Bin Ibrahim

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Advancements in neural networks have offered valuable insights into Fluid Dynamics, notably in addressing turbulence-related challenges. In this research, we introduce multiple applications of models of neural networks, namely Feed-Forward and Recurrent Neural Networks, to explore the relationship between jet formations and stratified turbulence within stochastically excited Boussinesq systems. Using machine learning tools like TensorFlow and PyTorch, the study has created models that effectively mimic and show the underlying features of the complex patterns of jet formation and stratified turbulence. These models do more than just help us understand these patterns; they also offer a faster way to solve problems in stochastic systems, improving upon traditional numerical techniques to solve stochastic differential equations such as the Euler-Maruyama method. In addition, the research includes a thorough comparison with the Statistical State Dynamics (SSD) approach, which is a well-established method for studying chaotic systems. This comparison helps evaluate how well neural networks can help us understand the complex relationship between jet formations and stratified turbulence. The results of this study underscore the potential of neural networks in computational physics and fluid dynamics, opening up new possibilities for more efficient and accurate simulations in these fields.

Keywords: neural networks, machine learning, computational fluid dynamics, stochastic systems, simulation, stratified turbulence

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Authors: Ling Dai

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Surface-sensing devices such as atomic force microscope have been widely used to characterize the surface structure and properties of nanoscale polymer films. However, using molecular dynamics simulations, we show that there is intrinsic and unavoidable inelastic deformation at polymer surfaces induced by the sensing tip. For linear chain polymers like perfluoropolyether, such tip-induced deformation derives from the differences in the atomic interactions which are atomic specie-based Van der Waals interactions, and resulting in atomic shuffling and causing inelastic alternation in both molecular structures and mechanical properties at the regions of the polymer surface. For those aromatic chain polymers like epoxy, the intrinsic deformation is depicted as the intra-chain rotation of aromatic rings and kinking of linear atomic connections. The present work highlights the need to reinterpret the data obtained from surface-sensing tests by considering this intrinsic inelastic deformation occurring at polymer surfaces.

Keywords: polymer, surface, nano, molecular dynamics

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Authors: Sanghoon Bae, Hanju Cha

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Failed fuel detector (FFD) in research reactor is a very crucial instrument to detect the anomaly from failed fuels in the early stage around primary cooling system (PCS) outlet prior to the decay tank. FFD is considered as a mandatory sensor to ensure the integrity of fuel assemblies and mitigate the consequence from a failed fuel accident. For the effective function of FFD, the location of them should be determined by contemplating the effect from coolant flow around two outlets. For this, the analysis on computational flow dynamics (CFD) should be first performed how the coolant outlet flow including radioactive materials from failed fuels are mixed and discharged through the outlet plenum within certain seconds. The analysis result shows that the outlet flow is well mixed regardless of the position of failed fuel and ultimately illustrates the effect of detector location.

Keywords: computational flow dynamics (CFD), failed fuel detector (FFD), fresh fuel assembly (FFA), spent fuel assembly (SFA)

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Authors: Vistorina Amputu, Katja Tielboerger, Nichola Knox

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Primary productivity in dry savannahs is constraint by moisture availability and under increasing anthropogenic pressure. Thus, considering climate change and the unprecedented pace and scale of rangeland deterioration, methods for assessing the status of such rangelands should be easy to apply, yield reliable and repeatable results that can be applied over large spatial scales. Global and local scale monitoring of rangelands through satellite data and labor-intensive field measurements respectively, are limited in accurately assessing the spatiotemporal heterogeneity of vegetation dynamics to provide crucial information that detects degradation in its early stages. Fortunately, newly emerging techniques such as unmanned aerial vehicles (UAVs), associated miniaturized sensors and improving digital photogrammetric software provide an opportunity to transcend these limitations. Yet, they have not been extensively calibrated in natural systems to encompass their complexities if they are to be integrated for long-term monitoring. Limited research using drone technology has been conducted in arid savannas, for example to assess the health status of this dynamic two-layer vegetation ecosystem. In our study, we fill this gap by testing the relationship between UAV-estimated cover of rangeland functional attributes and field data collected in discrete sample plots in a Namibian dryland savannah along a degradation gradient. The first results are based on a supervised classification performed on the ultra-high resolution multispectral imagery to distinguish between rangeland functional attributes (bare, non-woody, and woody), with a relatively good match to the field observations. Integrating UAV-based observations to improve rangeland monitoring could greatly assist in climate-adapted rangeland management.

Keywords: arid savannah, degradation gradient, field observations, narrow-band sensor, supervised classification

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Authors: Michel Wakim, Rodrigo Rivera Tinoco

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Supersonic ejector is an economical device that use high pressure vapor to compress a low pressure vapor without any rotating parts or external power sources. Entrainment ratio is a major characteristic of the ejector performance, so the ejector performance is highly dependent on its geometry. The aim of this paper is to design ejector geometry, based on pre-specified operating conditions, and to study the flow behavior inside the ejector by using computational fluid dynamics ‘CFD’ by using ‘ANSYS FLUENT 15.0’ software. In the first section; 1-D mathematical model is carried out to predict the ejector geometry. The second part describes the flow behavior inside the designed model. CFD is the most reliable tool to reveal the mixing process at different parts of the supersonic turbulent flow and to study the effect of the geometry on the effective ejector area. Finally, the results show the effect of the geometry on the entrainment ratio.

Keywords: computational fluids dynamics, ejector, entrainment ratio, geometry optimization, performance

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Authors: Isha Sharawat, R. P. Dahiya, T. R. Sreekrishnan

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One of the environmental challenges in India is urban wastewater management as regulations and infrastructural development has not kept pace with the urbanization and growing population. The quality of life of people is also improving with the rapid growth of the gross domestic product. This has contributed to the enhancement in the per capita water requirement and consumption. More domestic water consumption generates more wastewater. The scarcity of potable water is making the situation quite serious, and water supply has to be regulated in most parts of the country during summer. This requires elaborate and concerted efforts to efficiently manage the water resources and supply systems. In this article, a system dynamics modelling approach is used for estimating the water demand and wastewater generation in a district headquarter city of North India. Projections are made till the year 2035. System dynamics is a software tool used for formulation of policies. On the basis of the estimates, policy scenarios are developed for sustainable development of water resources in conformity with the growing population. Mitigation option curtailing the water demand and wastewater generation include population stabilization, water reuse and recycle and water pricing. The model is validated quantitatively, and sensitivity analysis tests are carried out to examine the robustness of the model.

Keywords: system dynamics, wastewater, water pricing, water recycle

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Authors: Nini Johana Marín Rodríguez, William Fernando Oquendo Patino

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In this work, we model a coupled system where we explore the effects of steady and random behavior on a linear system like an extension of the classic Strogatz model. This is exemplified by modeling a couple love dynamics as a linear system of two coupled differential equations and studying its stability for four types of lovers chosen as CC='Cautious- Cautious', OO='Only other feelings', OP='Opposites' and RR='Romeo the Robot'. We explore the effects of, first, introducing saturation, and second, adding a random variation to one of the CC-type lover, which will shape his character by trying to model how its variability influences the dynamics between love and hate in couple in a long run relationship. This work could also be useful to model other kind of systems where interactions can be modeled as linear systems with external or internal random influence. We found the final results are not easy to predict and a strong dependence on initial conditions appear, which a signature of chaos.

Keywords: differential equations, dynamical systems, linear system, love dynamics

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Authors: Jagdish Prasad Maurya, Sanjay Kumar Pandey

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Inadequate understanding of the complex nature of flow features in tornado vortex is a major problem in modelling tornadoes. Tornadoes are violent atmospheric phenomenon that appear all over the world. Modelling tornadoes aim to reduce the loss of the human lives and material damage caused by the tornadoes. Dynamics of tornado is investigated by a numerical technique, the improved version of the projection method. In this paper, authors solve the problem for axisymmetric tornado vortex by the said method that uses a finite difference approach for getting an accurate and stable solution. The conclusions drawn are that large radial inflow velocity occurs near the ground that leads to increase the tangential velocity. The increased velocity phenomenon occurs close to the boundary and absolute maximum wind is obtained near the vortex core. The results validate previous numerical and theoretical models.

Keywords: computational fluid dynamics, mathematical model, Navier-Stokes equations, tornado

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Authors: Samah Laalej, Abdelfattah Bouatem

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In the field of wind turbine blades, it is complicated to evaluate the aerodynamic performances through experimental measurements as it requires a lot of computing time and resources. Therefore, in this paper, a hybrid BEM-CFD numerical technique is developed to predict power and aerodynamic forces acting on the blades. Computational fluid dynamics (CFD) simulation was conducted to calculate the drag and lift forces through Ansys software using the K-w model. Then an enhanced BEM code was created to predict the power outputs generated by the wind turbine using the aerodynamic properties extracted from the CFD approach. The numerical approach was compared and validated with experimental data. The power curves calculated from this hybrid method were in good agreement with experimental measurements for all velocity ranges.

Keywords: blade element momentum, aerodynamic forces, wind turbine blades, computational fluid dynamics approach

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Authors: Karla Sanchez-Ortiz, Yunuen Tapia-Torres, John Larsen, Felipe Garcia-Oliva

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Due to food demand production, the use of synthetic nitrogenous fertilizer has increased in agricultural soils to replace the N losses. Nevertheless, the intensive use of synthetic nitrogenous fertilizer in conventional agriculture negatively affects the soil and therefore the environment, so alternatives such as organic agriculture have been proposed for being more environmentally friendly. However, further research in soil is needed to see how agricultural management affects the dynamics of C and N. The objective of this research was to evaluate the C and N dynamics in the soil with three different agricultural management: an agricultural plot with intensive inorganic fertilization, a plot with semi-organic management and an agricultural plot with recent abandonment (2 years). For each plot, the soil C and N dynamics and the enzymatic activity of NAG and β-Glucosidase were characterized. Total C and N concentration of the plant biomass of each site was measured as well. Dissolved organic carbon (DOC) and dissolved organic nitrogen (DON) was higher in abandoned plot, as well as this plot had higher total carbon (TC) and total nitrogen (TN), besides microbial N and microbial C. While the enzymatic activity of NAG and β-Glucosidase was greater in the agricultural plot with inorganic fertilization, as well as nitrate (NO₃) was higher in fertilized plot, in comparison with the other two plots. The aboveground biomass (AB) of maize in the plot with inorganic fertilization presented higher TC and TN concentrations than the maize AB growing in the semiorganic plot, but the C:N ratio was highest in the grass AB in the abandoned plot. The C:N ration in the maize grain was greater in the semi-organic agricultural plot. These results show that the plot under intensive agricultural management favors the loss of soil organic matter and N, degrading the dynamics of soil organic compounds, promoting its fertility depletion.

Keywords: mineralization, nitrogen cycle, soil degradation, soil nutrients

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Authors: Abdelhafid Zenati, Mohamed Tadjine

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The mathematical formulation of biomedical problems is an important phase to understand and predict the dynamic of the controlled population. In this paper we perform a stability analysis of a coupled model for healthy and cancerous cells dynamics in Acute Myeloid Leukemia, this represents our first aim. Second, we illustrate the effect of the interconnection between healthy and cancer cells. The PDE-based model is transformed to a nonlinear distributed state space model (delay system). For an equilibrium point of interest, necessary and sufficient conditions of global asymptotic stability are given. Thus, we came up to give necessary and sufficient conditions of global asymptotic stability of the origin and the healthy situation and control of the dynamics of normal hematopoietic stem cells and cancerous during myelode Acute leukemia. Simulation studies are given to illustrate the developed results.

Keywords: distributed delay, global stability, modelling, nonlinear models, PDE, state space

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Authors: Sandeep Mohan Ahuja, Gulshan Kumar Jawa

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

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

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Authors: Carlos A. Acosta, Amar Bhalla, Ruyan Guo

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Scraped surface heat exchangers (SSHE) use a rotor shaft assembly with scraping blades to homogenize viscous fluids during the heat transfer process. Obtaining in-situ measurements is difficult because the rotor and scraping blades spin continuously inside the mixing chamber, obstructing the instrumentation pathway. Computational fluid dynamics simulations provide useful insight into the flow behavior around the scraper blades for a variety of fluids and blade geometries. However, numerical solutions often focus on the fluid dynamics and heat transfer phenomena of rotating flow, ignoring the glass-transition temperature and freezing point depression. This research studies the multi-phase fluid dynamics and freezing point depression inside the SSHE with non-isothermal conditions in a time dependent process using an aqueous solution that contains 13.5 wt.% high fructose corn syrup and CO₂. The computational results were validated with in-situ pressure, temperature, and optical spectroscopy measurements. Results from the numerical model show good quantitatively agreement with experimental values.

Keywords: computational fluid dynamics, freezing point depression, phase-transition temperature, multi-phase flow

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Authors: Carlos Gonzalez

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When communicating using private and secure keys, there is always the doubt as to the identity of the message creator. We introduce an algorithm that uses the personal typing rhythm (keystroke dynamics) of the message originator to increase the trust of the authenticity of the message originator by the message recipient. The methodology proposes the use of a Rhythm Certificate Authority (RCA) to validate rhythm information. An illustrative example of the communication between Bob and Alice and the RCA is included. An algorithm of how to communicate with the RCA is presented. This RCA can be an independent authority or an enhanced Certificate Authority like the one used in public key infrastructure (PKI).

Keywords: authentication, digital signature, keystroke dynamics, personal rhythm, public-key encryption

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Authors: Andra Blumberga, Armands Gravelsins, Haralds Vigants, Dagnija Blumberga

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The paper discovers biotechonomy development analysis by use of system dynamics modelling. The research is connected with investigations of biomass application for production of bioproducts with higher added value. The most popular bioresource is wood, and therefore, the main question today is about future development and eco-design of products. The paper emphasizes and evaluates energy sector which is open for use of wood logs, wood chips, wood pellets and so on. The main aim for this research study was to build a framework to analyse development perspectives for wood pellet production. To reach the goal, a system dynamics model of energy wood supplies, processing, and consumption is built. Production capacity, energy consumption, changes in energy and technology efficiency, required labour source, prices of wood, energy and labour are taken into account. Validation and verification tests with available data and information have been carried out and indicate that the model constitutes the dynamic hypothesis. It is found that the more is invested into pellets production, the higher the specific profit per production unit compared to wood logs and wood chips. As a result, wood chips production is decreasing dramatically and is replaced by wood pellets. The limiting factor for pellet industry growth is availability of wood sources. This is governed by felling limit set by the government based on sustainable forestry principles.

Keywords: bioenergy, biotechonomy, system dynamics modelling, wood pellets

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Authors: Stephan Schiffer, Andreas Kain, Philipp Wilde, Maximilian Helbing, Bernard Bäker

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Automobile manufacturers progressively focus on a downsizing strategy to meet the EU's CO2 requirements concerning type-approval consumption cycles. The reduction in naturally aspirated engine power is compensated by increased levels of turbocharging. By downsizing conventional engines, CO2 emissions are reduced. However, it also implicates major challenges regarding longitudinal dynamic characteristics. An example of this circumstance is the delayed turbocharger-induced torque reaction which leads to a partially poor response behavior of the vehicle during acceleration operations. That is why it is important to focus conventional drive train design on real customer driving again. The currently considered dynamic maneuvers like the acceleration time 0-100 km/h discussed by journals and car manufacturers describe longitudinal dynamics experienced by a driver inadequately. For that reason we present the realization and evaluation of a comprehensive proband study. Subjects are provided with different vehicle concepts (electrified vehicles, vehicles with naturally aspired engines and vehicles with different concepts of turbochargers etc.) in order to find out which dynamic criteria are decisive for a subjectively strong acceleration and response behavior of a vehicle. Subsequently, realistic acceleration criteria are derived. By weighing the criteria an evaluation metric is developed to objectify customer-oriented transient dynamics. Fully-electrified vehicles are the benchmark in terms of customer-oriented longitudinal dynamics. The electric machine provides the desired torque almost without delay. This advantage compared to combustion engines is especially noticeable at low engine speeds. In conclusion, we will show the degree to which extent customer-relevant longitudinal dynamics of conventional vehicles can be approximated to electrified vehicle concepts. Therefore, various technical measures (turbocharger concepts, 48V electrical chargers etc.) and drive train designs (e.g. varying the final drive) are presented and evaluated in order to strengthen the vehicle’s customer-relevant transient dynamics. As a rating size the newly developed evaluation metric will be used.

Keywords: 48V, customer-oriented driving dynamics, electric charger, electrified vehicles, vehicle concepts

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Authors: Mario Gianni, Manuel A. Ruiz Garcia, Fiora Pirri

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In this work, we present a Bayesian non-parametric approach to model the motion control of ATVs. The motion control model is based on a Dirichlet Process-Gaussian Process (DP-GP) mixture model. The DP-GP mixture model provides a flexible representation of patterns of control manoeuvres along trajectories of different lengths and discretizations. The model also estimates the number of patterns, sufficient for modeling the dynamics of the ATV.

Keywords: Dirichlet processes, gaussian mixture models, learning motion patterns, tracked robots for urban search and rescue

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Authors: Vallence Ngabo Maniragaba

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This study aimed at examining the variations of undernutrition among children below 5 years of age in Uganda. The approach of spatial and spatiotemporal analysis helped in identifying cluster patterns, hot spots and emerging hot spots. Data from the 6 Uganda Demographic and Health Surveys spanning from 1990 to 2016 were used with the main outcome variable being undernutrition among children <5 years of age. All data that were relevant to this study were retrieved from the survey datasets and combined with the 214 shape files for the districts of Uganda to enable spatial and spatiotemporal analysis. Spatial maps with the spatial distribution of the prevalence of undernutrition, both in space and time, were generated using ArcGIS Pro version 2.8. Moran’s I, an index of spatial autocorrelation, rules out doubts of spatial randomness in order to identify spatially clustered patterns of hot or cold spot areas. Furthermore, space-time cubes were generated to establish the trend in undernutrition as well as to mirror its variations over time and across Uganda. Moreover, emerging hot spot analysis was done to help identify the patterns of undernutrition over time. The results indicate a heterogeneous distribution of undernutrition across Uganda and the same variations were also evident over time. Moran’s I index confirmed spatial clustered patterns as opposed to random distributions of undernutrition prevalence. Four hot spot areas, namely; the Karamoja, the Sebei, the West Nile and the Toro regions were significantly evident, most of the central parts of Uganda were identified as cold spot clusters, while most of Western Uganda, the Acholi and the Lango regions had no statistically significant spatial patterns by the year 2016. The spatio-temporal analysis identified the Karamoja and Sebei regions as clusters of persistent, consecutive and intensifying hot spots, West Nile region was identified as a sporadic hot spot area while the Toro region was identified with both sporadic and emerging hotspots. In conclusion, undernutrition is a silent pandemic that needs to be handled with both hands. At 31.2 percent, the prevalence is still very high and unpleasant. The distribution across the country is nonuniform with some areas such as the Karamoja, the West Nile, the Sebei and the Toro regions being epicenters of undernutrition in Uganda. Over time, the same areas have experienced and exhibited high undernutrition prevalence. Policymakers, as well as the implementers, should bear in mind the spatial variations across the country and prioritize hot spot areas in order to have efficient, timely and region-specific interventions.

Keywords: undernutrition, spatial autocorrelation, hotspots analysis, geographically weighted regressions, emerging hotspots analysis, under-fives, Uganda

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Authors: D. Šedivý, S. Fialová

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The main purpose of this study is to show differences between the numerical solution of the flow through the artificial heart valve using Newtonian or non-Newtonian fluid. The simulation was carried out by a commercial computational fluid dynamics (CFD) package based on finite-volume method. An aortic bileaflet heart valve (Sorin Bicarbon) was used as a pattern for model of real heart valve replacement. Computed tomography (CT) was used to gain the accurate parameters of the valve. Data from CT were transferred in the commercial 3D designer, where the model for CFD was made. Carreau rheology model was applied as non-Newtonian fluid. Physiological data of cardiac cycle were used as boundary conditions. Outputs were taken the leaflets excursion from opening to closure and the fluid dynamics through the valve. This study also includes experimental measurement of pressure fields in ambience of valve for verification numerical outputs. Results put in evidence a favorable comparison between the computational solutions of flow through the mechanical heart valve using Newtonian and non-Newtonian fluid.

Keywords: computational modeling, dynamic mesh, mechanical heart valve, non-Newtonian fluid

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Authors: Hiroyuki Aoki

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Polymeric materials are often used in a form of thin film such as food wrap and surface coating. In such the applications, polymer films thinner than 100 nm have been often used. The thickness of such the ultra-thin film is less than the unperturbed size of a polymer chain; therefore, the polymer chain in an ultra-thin film is strongly constrained. However, the details on the constrained dynamics of polymer molecules in ultra-thin films are still unclear. In the current study, the segmental dynamics of single polymer chain was directly investigated by fluorescence microscopy. The individual chains of poly(alkyl methacrylate) labeled by a perylenediimide dye molecule were observed by a highly sensitive fluorescence microscope in a defocus condition. The translational and rotational diffusion of the center segment in a single polymer chain was directly analyzed. The segmental motion in a thin film with a thickness of 10 nm was found to be suppressed compared to that in a bulk state. The detailed analysis of the molecular motion revealed that the diffusion rate of the in-plane rotation was similar to the thin film and the bulk; on the other hand, the out-of-plane motion was restricted in a thin film. This result indicates that the spatial restriction in an ultra-thin film thinner than the unperturbed chain dimension alters the dynamics of individual molecules in a polymer system.

Keywords: polymer materials, single molecule, molecular motion, fluorescence microscopy, super-resolution techniques

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Authors: Sergio Curilef, Boris Atenas

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Systems with long-range interactions are very common in nature. They are observed from the atomic scale to the astronomical scale and exhibit anomalies, such as inequivalence of ensembles, negative heat capacity, ergodicity breaking, nonequilibrium phase transitions, quasistationary states, and anomalous diffusion. These anomalies are exacerbated when special initial conditions are imposed; in particular, we use the so-called water bag initial conditions that stand for a uniform distribution. Several theoretical and practical implications are discussed here. A potential energy inspired by dipole-dipole interactions is proposed to build the dipole-type Hamiltonian mean-field model. As expected, the dynamics is novel and general to the behavior of systems with long-range interactions, which is obtained through molecular dynamics technique. Two plateaus sequentially emerge before arriving at equilibrium, which are corresponding to two different quasistationary states. The first plateau is a type of quasistationary state the lifetime of which depends on a power law of N and the second plateau seems to be a true quasistationary state as reported in the literature. The general behavior of the model according to its dynamics and thermodynamics is described. Using numerical simulation we characterize the mean kinetic energy, caloric curve, and the diffusion law through the mean square of displacement. The present challenge is to characterize the distributions in phase space. Certainly, the equilibrium state is well characterized by the Gaussian distribution, but quasistationary states in general depart from any Gaussian function.

Keywords: dipole-type interactions, dynamics and thermodynamics, mean field model, quasistationary states

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Authors: Parth Prajapati, A. R. Srinivas

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The purpose of this paper is to validate the concept of the Lotus Mechanism using Computer Aided Engineering (CAE) tools considering the statics and dynamics through actual time dependence involving inertial forces acting on the mechanism joints. For a 1.2 m mirror made of hexagonal segments, with simple harnesses and three-point supports, the maximum diameter is 400 mm, minimum segment base thickness is 1.5 mm, and maximum rib height is considered as 12 mm. Manufacturing challenges are explored for the segments using manufacturing research and development approaches to enable use of large lightweight mirrors required for the future space system.

Keywords: dynamics, manufacturing, reflectors, segmentation, statics

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Authors: A. Kalaei, A. H. W. Ngan

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In this study, a mesoscopic continuum dislocation dynamics (CDD) approach is applied to simulate the intergranular slip transfer. The CDD scheme applies an efficient kinematics equation to model the evolution of the “all-dislocation density,” which is the line-length of dislocations of each character per unit volume. As the consideration of every dislocation line can be a limiter for the simulation of slip transfer in large scales with a large quantity of participating dislocations, a coarse-grained, extensive description of dislocations in terms of their density is utilized to resolve the effect of collective motion of dislocation lines. For dynamics closure, namely, to obtain the dislocation velocity from a velocity law involving the effective glide stress, mutual elastic interaction of dislocations is calculated using Mura’s equation after singularity removal at the core of dislocation lines. The developed scheme for slip transfer can therefore resolve the effects of the elastic interaction and pile-up of dislocations, which are important physics omitted in coarser models like crystal plasticity finite element methods (CPFEMs). Also, the length and timescales of the simulationareconsiderably larger than those in molecular dynamics (MD) and discrete dislocation dynamics (DDD) models. The present work successfully simulates that, as dislocation density piles up in front of a grain boundary, the elastic stress on the other side increases, leading to dislocation nucleation and stress relaxation when the local glide stress exceeds the operation stress of dislocation sources seeded on the other side of the grain boundary. More importantly, the simulation verifiesa phenomenological misorientation factor often used by experimentalists, namely, the ease of slip transfer increases with the product of the cosines of misorientation angles of slip-plane normals and slip directions on either side of the grain boundary. Furthermore, to investigate the effects of the critical stress-intensity factor of the grain boundary, dislocation density sources are seeded at different distances from the grain boundary, and the critical applied stress to make slip transfer happen is studied.

Keywords: grain boundary, dislocation dynamics, slip transfer, elastic stress

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Authors: Jatinder Kumar, Ajay Bansal

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Simulation of a photocatalytic reactor helps in understanding the complex behavior of the photocatalytic degradation. Simulation also aids the designing and optimization of the photocatalytic reactor. Lack of simulation strategies is a huge hindrance in the commercialization of the photocatalytic technology. With the increased performance of computational resources, and development of simulation software, computational fluid dynamics (CFD) is becoming an affordable engineering tool to simulate and optimize reactor designs. In the present paper, a CFD (Computational fluid dynamics) model for simulating the performance of an immobilized-titanium dioxide based annular photocatalytic reactor was developed. The computational model integrates hydrodynamics, species mass transport, and chemical reaction kinetics using a commercial CFD code Fluent 6.3.26. The CFD model was based on the intrinsic kinetic parameters determined experimentally in a perfectly mixed batch reactor. Rhodamine B, a complex organic compound, was selected as a test pollutant for photocatalytic degradation. It was observed that CFD could become a valuable tool to understand and improve the photocatalytic systems.

Keywords: simulation, computational fluid dynamics (CFD), annular photocatalytic reactor, titanium dioxide

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Authors: Maria Pintea, Nigel Mason

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Induced chemistry is one of the newest pathways in the nanotechnology field with applications in the focused electron beam induced processes for deposition of nm scale structures. Si(OPr)₄ and Ti(OEt)₄ are two of the precursors that have not been so extensively researched, though highly sought for semiconductor and medical applications fields, the two compounds make good candidates for FEBIP and are the subject of velocity slice map imaging analysis for deposition purposes, offering information on kinetic energies, fragmentation channels, and angular distributions. The velocity slice map imaging technique is a method used for the characterization of molecular dynamics of the molecule and the fragmentation channels as a result of induced chemistry. To support the gas-phase analysis, Meso-Bio-Nano simulations of irradiation dynamics studies are employed with final results on Fe(CO)₅ deposited on various substrates. The software is capable of running large scale simulations for complex biomolecular, nano- and mesoscopic systems with applications to thermos-mechanical DNA damage, complex materials, gases, nanoparticles for cancer research and deposition applications for nanotechnology, using a large library of classical potentials, many-body force fields, molecular force fields involved in the classical molecular dynamics.

Keywords: focused electron beam induced deposition, FEBID, induced chemistry, molecular dynamics, velocity map slice imaging

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Authors: Ruqaiya Khalil, Saman Usmani, Zaheer Ul-Haq

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The accurate characterization of ligand binding affinity is indispensable for designing molecules with optimized binding affinity. Computational tools help in many directions to predict quantitative correlations between protein-ligand structure and their binding affinities. Molecular dynamics (MD) simulation is a modern state-of-the-art technique to evaluate the underlying basis of ligand-protein interactions by characterizing dynamic and energetic properties during the event. Autoimmune diseases arise from an abnormal immune response of the body against own tissues. The current regimen for the described condition is limited to immune-modulators having compromised pharmacodynamics and pharmacokinetics profiles. One of the key player mediating immunity and tolerance, thus invoking autoimmunity is Interleukin-2; a cytokine influencing the growth of T cells. Molecular dynamics simulation techniques are applied to seek insight into the inhibitory mechanisms of newly synthesized compounds that manifested immunosuppressant potentials during in silico pipeline. In addition to estimation of free energies associated with ligand binding, MD simulation yielded us a great deal of information about ligand-macromolecule interactions to evaluate the pattern of interactions and the molecular basis of inhibition. The present study is a continuum of our efforts to identify interleukin-2 inhibitors of both natural and synthetic origin. Herein, we report molecular dynamics simulation studies of Interluekin-2 complexed with different antagonists previously reported by our group. The study of protein-ligand dynamics enabled us to gain a better understanding of the contribution of different active site residues in ligand binding. The results of the study will be used as the guide to rationalize the fragment based synthesis of drug-like interleukin-2 inhibitors as immune-modulators.

Keywords: immuno-modulators, MD simulation, protein-ligand interaction, structure-based drug design

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Authors: Christy Rosaline, Rathankar Roa, Waheeta Hopper

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Persistence of tuberculosis, emergence of multidrug-resistance and extensively drug-resistant forms of the disease, has increased the interest in developing new antitubercular drugs. Developing inhibitors for 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis (MtbDAH7Ps), an enzyme involved in shikimate pathway, gives a selective target for antitubercular agents. MtbDAH7Ps was screened against ZINC database, and shortlisted compounds were subjected to induce fit docking. Prime/Molecular Mechanics Generalized Born Surface Area calculation was used to validate the binding energy of ligand-protein complex. Molecular Dynamics analysis for of the lead compounds–MtbDAH7Ps complexes showed that the backbone of MtbDAH7Ps in their complexes were stable. These results suggest that the shortlisted lead compounds ZINC04097114, ZINC15163225, ZINC16857013, ZINC06275603, and ZINC05331260 could be developed into novel drug leads to inhibit DAH7Ps in Mycobacterium tuberculosis.

Keywords: MtbDAH7Ps, Mycobacterium tuberculosis, HTVS, molecular dynamics

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Authors: Mohsen Bahrami, Banafsheh Nikmehr, Yueqiang Song, Anuradha Koduru, Ayse K. Vuruskan, Hongkun Lu, Tamer M. Yalcinkaya

Abstract:

In recent years, we have witnessed an explosion of studies aimed at using a combination of artificial intelligence (AI) and time-lapse imaging data on embryos to improve IVF outcomes. However, despite promising results, no study has used a matched cohort of transferred embryos which only differ in pregnancy outcome, i.e., embryos from a single clinic which are similar in parameters, such as: morphokinetic condition, patient age, and overall clinic and lab performance. Here, we used time-lapse data on embryos with known pregnancy outcomes to see if the rich spatiotemporal information embedded in this data would allow the prediction of the pregnancy outcome regardless of such critical parameters. Methodology—We did a retrospective analysis of time-lapse data from our IVF clinic utilizing Embryoscope 100% of the time for embryo culture to blastocyst stage with known clinical outcomes, including live birth vs nonpregnant (embryos with spontaneous abortion outcomes were excluded). We used time-lapse data from 200 elective single transfer embryos randomly selected from January 2019 to June 2021. Our sample included 100 embryos in each group with no significant difference in patient age (P=0.9550) and morphokinetic scores (P=0.4032). Data from all patients were combined to make a 4th order tensor, and feature extraction were subsequently carried out by a tensor decomposition methodology. The features were then used in a machine learning classifier to classify the two groups. Major Findings—The performance of the model was evaluated using 100 random subsampling cross validation (train (80%) - test (20%)). The prediction accuracy, averaged across 100 permutations, exceeded 80%. We also did a random grouping analysis, in which labels (live birth, nonpregnant) were randomly assigned to embryos, which yielded 50% accuracy. Conclusion—The high accuracy in the main analysis and the low accuracy in random grouping analysis suggest a consistent spatiotemporal pattern which is associated with pregnancy outcomes, regardless of patient age and embryo morphokinetic condition, and beyond already known parameters, such as: early cleavage or early blastulation. Despite small samples size, this ongoing analysis is the first to show the potential of AI methods in capturing the complex morphokinetic changes embedded in embryo time-lapse data, which contribute to successful pregnancy outcomes, regardless of already known parameters. The results on a larger sample size with complementary analysis on prediction of other key outcomes, such as: euploidy and aneuploidy of embryos will be presented at the meeting.

Keywords: IVF, embryo, machine learning, time-lapse imaging data

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Authors: Shagufta Tabassum

Abstract:

The study of dielectric properties in a binary mixture of liquids is very useful to understand the liquid structure, molecular interaction, dynamics, and kinematics of the mixture. Time-domain reflectometry (TDR) is a powerful tool for studying the cooperation and molecular dynamics of the H-bonded system. In this paper, we discuss the basic calibration and normalization procedure for time-domain reflectometry measurements. Our approach is to explain the different types of error occur during TDR measurements and how these errors can be eliminated or minimized.

Keywords: time domain reflectometry measurement techinque, cable and connector loss, oscilloscope loss, and normalization technique

Procedia PDF Downloads 179

Authors: Freddy Munzhelele

Abstract:

Setting: the empirical research has shown that the life cycle theory has an impact on the firms’ financing decisions, particularly the dividend pay-outs. Accordingly, the life cycle theory posits that as a firm matures, it gets to a level and capacity where it distributes more cash as dividends. On the other hand, the young firms prioritise investment opportunities sets and their financing; thus, they pay little or no dividends. The research on firms’ financing decisions also demonstrated, among others, the adoption of trade-off and pecking order theories on the dynamics of firms capital structure. The trade-off theory talks to firms holding a favourable position regarding debt structures particularly as to the cost and benefits thereof; and pecking order is concerned with firms preferring a hierarchical order as to choosing financing sources. The case of life cycle hypothesis explaining the financial managers’ decisions as regards the firms’ capital structure dynamics appears to be an interesting link, yet this link has been neglected in corporate finance research. If this link is to be explored as an empirical research, the financial decision-making alternatives will be enhanced immensely, since no conclusive evidence has been found yet as to the dynamics of capital structure. Aim: the aim of this study is to examine the impact of life cycle theory on the capital structure dynamics trade-off and pecking order theories of firms listed in retail, industrial and mining sectors of the JSE. These sectors are among the key contributors to the GDP in the South African economy. Design and methodology: following the postpositivist research paradigm, the study is quantitative in nature and utilises secondary data obtainable from the financial statements of sampled firm for the period 2010 – 2022. The firms’ financial statements will be extracted from the IRESS database. Since the data will be in panel form, a combination of the static and dynamic panel data estimators will used to analyse data. The overall data analyses will be done using STATA program. Value add: this study directly investigates the link between the life cycle theory and the dynamics of capital structure decisions, particularly the trade-off and pecking order theories.

Keywords: life cycle theory, trade-off theory, pecking order theory, capital structure, JSE listed firms

Procedia PDF Downloads 39