Microstructure modeling and prediction of the mechanical properties of advanced high strength steels

Dual phase (DP) steels were modeled using 2D and 3D representative volume elements (RVE). Both the 2D and 3D models were generated using the Monte-Carlo-Potts method to represent the realistic microstructural details. In the 2D model, a balance between computational efficiency and required accuracy in truly representing heterogeneous microstructure was achieved. In the 3D model, a stochastic template was used to generate a model with high spatial fidelity. The 2D model proved to be efficient for characterization of the mechanical properties of a DP steel where the effect of phase distribution, morphology and strain partitioning was studied. In contrast, the current 3D modeling technique was inefficient and impractical due to significant time cost. It is shown that the newly proposed 2D model generation technique is versatile and sufficiently accurate to capture mechanical properties of steels with heterogeneous microstructure.

Numerical modeling and analysis for forming process of dual-phase 980 steel exposed to infrared local heating

A recent experiment confirmed that the infrared (IR) local heating method drastically reduces springback of dual-phase (DP) 980 sheets. In the experiment, only the plastic deformation zone of the sheets was locally heated using condensed IR heating. The heated sheets were then deformed by V-bending or 2D-draw bending. Although the experimental observation proved the merit of using the IR local heating to reduce springback, numerical modeling has not been reported. Numerical modeling has been required to predict springback and improve the understanding of the forming process. This paper presents a numerical modeling for V-bending and 2D-draw bending of DP 980 sheets exposed to the IR local heating with the finite element method (FEM). For describing the thermo-mechanical behavior of the DP 980 sheet, a flow stress model which includes a function of temperature and effective plastic strain was newly implemented into Euler-backward stress integration method. The numerical analysis shows that the IR local heating reduces the level of stress in the deformation zone, although it heats only the limited areas, and then it reduces the springback. The simulation also provides a support that the local heating method has an advantage of shape accuracy over the method to heat the material as a whole in V-bending. The simulated results of the springback in both V-bending and 2D-draw bending also show good predictions.

RWater – A Cyber Enabled Tool For Hydrologic Modeling And Analysis

Existing distributed hydrologic models are complex and computationally demanding for using as a rapid-forecasting policy-decision tool, or even as a class-room educational tool. In addition, platform dependence, specific input/output data structures and non-dynamic data-interaction with pluggable software components inside the existing proprietary frameworks make these models restrictive only to the specialized user groups. RWater is a web-based hydrologic analysis and modeling framework that utilizes the commonly used R software within the HUBzero cyber infrastructure of Purdue University. RWater is designed as an integrated framework for distributed hydrologic simulation, along with subsequent parameter optimization and visualization schemes. RWater provides platform independent web-based interface, flexible data integration capacity, grid-based simulations, and user-extensibility. RWater uses RStudio to simulate hydrologic processes on raster based data obtained through conventional GIS pre-processing. The program integrates Shuffled Complex Evolution (SCE) algorithm for parameter optimization. Moreover, RWater enables users to produce different descriptive statistics and visualization of the outputs at different temporal resolutions. The applicability of RWater will be demonstrated by application on two watersheds in Indiana for multiple rainfall events.

The rigid-flexible nonlinear robotic manipulator: Modeling and control

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Wavelet-Galerkin method for one-dimensional elastoplasticity and damage problems: Constitutive modeling and computational aspects

This work presents an analysis of the wavelet-Galerkin method for one-dimensional elastoplastic-damage problems. Time-stepping algorithm for non-linear dynamics is presented. Numerical treatment of the constitutive models is developed by the use of return-mapping algorithm. For spacial discretization we can use wavelet-Galerkin method instead of standard finite element method. This approach allows to locate singularities. The discrete formulation developed can be applied to the simulation of one-dimensional problems for elastic-plastic-damage models. (C) 2007 Elsevier B.V. All rights reserved.

Improving a process in a brazilian automotive plant applying process mapping, Design of Experiments and Discrete Events Simulation

The objective of this article is to apply the Design of Experiments technique along with the Discrete Events Simulation technique in an automotive process. The benefits of the design of experiments in simulation include the possibility to improve the performance in the simulation process, avoiding trial and error to seek solutions. The methodology of the conjoint use of Design of Experiments and Computer Simulation is presented to assess the effects of the variables and its interactions involved in the process. In this paper, the efficacy of the use of process mapping and design of experiments on the phases of conception and analysis are confirmed.

Integrating open source codes for solid modeling and automatic mesh generation in FEM applications

The applications of the Finite Element Method (FEM) for three-dimensional domains are already well documented in the framework of Computational Electromagnetics. However, despite the power and reliability of this technique for solving partial differential equations, there are only a few examples of open source codes available and dedicated to the solid modeling and automatic constrained tetrahedralization, which are the most time consuming steps in a typical three-dimensional FEM simulation. Besides, these open source codes are usually developed separately by distinct software teams, and even under conflicting specifications. In this paper, we describe an experiment of open source code integration for solid modeling and automatic mesh generation. The integration strategy and techniques are discussed, and examples and performance results are given, specially for complicated and irregular volumes which are not simply connected. © 2011 IEEE.

Nonlinear dynamic model and simulation of morphing wing profile actuated by shape memory alloys

Morphing aircraft have the ability to actively adapt and change their shape to achieve different missions efficiently. The development of morphing structures is deeply related with the ability to model precisely different designs in order to evaluate its characteristics. This paper addresses the dynamic modeling of a sectioned wing profile (morphing airfoil) connected by rotational joints (hinges). In this proposal, a pair of shape memory alloy (SMA) wires are connected to subsequent sections providing torque by reducing its length (changing airfoil camber). The dynamic model of the structure is presented for one pair of sections considering the system with one degree of freedom. The motion equations are solved using numerical techniques due the nonlinearities of the model. The numerical results are compared with experimental data and a discussion of how good this approach captures the physical phenomena associated with this problem. © The Society for Experimental Mechanics, Inc. 2012.

Three-dimensional modeling and highly refined mesh generation of the aorta artery and its tunics

This paper describes strategies and techniques to perform modeling and automatic mesh generation of the aorta artery and its tunics (adventitia, media and intima walls), using open source codes. The models were constructed in the Blender package and Python scripts were used to export the data necessary for the mesh generation in TetGen. The strategies proposed are able to provide meshes of complicated and irregular volumes, with a large number of mesh elements involved (12,000,000 tetrahedrons approximately). These meshes can be used to perform computational simulations by Finite Element Method (FEM). © Published under licence by IOP Publishing Ltd.

Statistical analysis and simulation techniques in wall-bounded turbulence

The present work is devoted to the assessment of the energy fluxes physics in the space of scales and physical space of wall-turbulent flows. The generalized Kolmogorov equation will be applied to DNS data of a turbulent channel flow in order to describe the energy fluxes paths from production to dissipation in the augmented space of wall-turbulent flows. This multidimensional description will be shown to be crucial to understand the formation and sustainment of the turbulent fluctuations fed by the energy fluxes coming from the near-wall production region. An unexpected behavior of the energy fluxes comes out from this analysis consisting of spiral-like paths in the combined physical/scale space where the controversial reverse energy cascade plays a central role. The observed behavior conflicts with the classical notion of the Richardson/Kolmogorov energy cascade and may have strong repercussions on both theoretical and modeling approaches to wall-turbulence. To this aim a new relation stating the leading physical processes governing the energy transfer in wall-turbulence is suggested and shown able to capture most of the rich dynamics of the shear dominated region of the flow. Two dynamical processes are identified as driving mechanisms for the fluxes, one in the near wall region and a second one further away from the wall. The former, stronger one is related to the dynamics involved in the near-wall turbulence regeneration cycle. The second suggests an outer self-sustaining mechanism which is asymptotically expected to take place in the log-layer and could explain the debated mixed inner/outer scaling of the near-wall statistics. The same approach is applied for the first time to a filtered velocity field. A generalized Kolmogorov equation specialized for filtered velocity field is derived and discussed. The results will show what effects the subgrid scales have on the resolved motion in both physical and scale space, singling out the prominent role of the filter length compared to the cross-over scale between production dominated scales and inertial range, lc, and the reverse energy cascade region lb. The systematic characterization of the resolved and subgrid physics as function of the filter scale and of the wall-distance will be shown instrumental for a correct use of LES models in the simulation of wall turbulent flows. Taking inspiration from the new relation for the energy transfer in wall turbulence, a new class of LES models will be also proposed. Finally, the generalized Kolmogorov equation specialized for filtered velocity fields will be shown to be an helpful statistical tool for the assessment of LES models and for the development of new ones. As example, some classical purely dissipative eddy viscosity models are analyzed via an a priori procedure.

Computational simulations of latent heat thermal energy storage systems - with innovative and first-principles based simulation for the underlying unsteady melting (and solidification) processes

This thesis develops an effective modeling and simulation procedure for a specific thermal energy storage system commonly used and recommended for various applications (such as an auxiliary energy storage system for solar heating based Rankine cycle power plant). This thermal energy storage system transfers heat from a hot fluid (termed as heat transfer fluid - HTF) flowing in a tube to the surrounding phase change material (PCM). Through unsteady melting or freezing process, the PCM absorbs or releases thermal energy in the form of latent heat. Both scientific and engineering information is obtained by the proposed first-principle based modeling and simulation procedure. On the scientific side, the approach accurately tracks the moving melt-front (modeled as a sharp liquid-solid interface) and provides all necessary information about the time-varying heat-flow rates, temperature profiles, stored thermal energy, etc. On the engineering side, the proposed approach is unique in its ability to accurately solve – both individually and collectively – all the conjugate unsteady heat transfer problems for each of the components of the thermal storage system. This yields critical system level information on the various time-varying effectiveness and efficiency parameters for the thermal storage system.

Proteins in silico-modeling and sampling

Proteins are linear chain molecules made out of amino acids. Only when they fold to their native states, they become functional. This dissertation aims to model the solvent (environment) effect and to develop & implement enhanced sampling methods that enable a reliable study of the protein folding problem in silico. We have developed an enhanced solvation model based on the solution to the Poisson-Boltzmann equation in order to describe the solvent effect. Following the quantum mechanical Polarizable Continuum Model (PCM), we decomposed net solvation free energy into three physical terms– Polarization, Dispersion and Cavitation. All the terms were implemented, analyzed and parametrized individually to obtain a high level of accuracy. In order to describe the thermodynamics of proteins, their conformational space needs to be sampled thoroughly. Simulations of proteins are hampered by slow relaxation due to their rugged free-energy landscape, with the barriers between minima being higher than the thermal energy at physiological temperatures. In order to overcome this problem a number of approaches have been proposed of which replica exchange method (REM) is the most popular. In this dissertation we describe a new variant of canonical replica exchange method in the context of molecular dynamic simulation. The advantage of this new method is the easily tunable high acceptance rate for the replica exchange. We call our method Microcanonical Replica Exchange Molecular Dynamic (MREMD). We have described the theoretical frame work, comment on its actual implementation, and its application to Trp-cage mini-protein in implicit solvent. We have been able to correctly predict the folding thermodynamics of this protein using our approach.

STUDY OF HYBRID ELECTRIC VEHICLE BATTERY MODELING AND CONTROL USING AUTONOMIE

This report presents the research results of battery modeling and control for hybrid electric vehicles (HEV). The simulation study is conducted using plug-and-play powertrain and vehicle development software, Autonomie. The base vehicle model used for testing the performance of battery model and battery control strategy is the Prius MY04, a power-split hybrid electric vehicle model in Autonomie. To evaluate the battery performance for HEV applications, the Prius MY04 model and its powertrain energy flow in various vehicle operating modes are analyzed. The power outputs of the major powertrain components under different driving cycles are discussed with a focus on battery performance. The simulation results show that the vehicle fuel economy calculated by the Autonomie Prius MY04 model does not match very well with the official data provided by the department of energy (DOE). It is also found that the original battery model does not consider the impact of environmental temperature on battery cell capacities. To improve battery model, this study includes battery current loss on coulomb coefficient and the impact of environmental temperature on battery cell capacity in the model. In addition, voltage losses on both double layer effect and diffusion effect are included in the new battery model. The simulation results with new battery model show the reduced fuel economy error to the DOE data comparing with the original Autonomie Prius MY04 model.

MODELING AND PROTOCOL DESIGN FOR EMERGING WIRELESS SYSTEMS

Mobile Mesh Network based In-Transit Visibility (MMN-ITV) system facilitates global real-time tracking capability for the logistics system. In-transit containers form a multi-hop mesh network to forward the tracking information to the nearby sinks, which further deliver the information to the remote control center via satellite. The fundamental challenge to the MMN-ITV system is the energy constraint of the battery-operated containers. Coupled with the unique mobility pattern, cross-MMN behavior, and the large-spanned area, it is necessary to investigate the energy-efficient communication of the MMN-ITV system thoroughly. First of all, this dissertation models the energy-efficient routing under the unique pattern of the cross-MMN behavior. A new modeling approach, pseudo-dynamic modeling approach, is proposed to measure the energy-efficiency of the routing methods in the presence of the cross-MMN behavior. With this approach, it could be identified that the shortest-path routing and the load-balanced routing is energy-efficient in mobile networks and static networks respectively. For the MMN-ITV system with both mobile and static MMNs, an energy-efficient routing method, energy-threshold routing, is proposed to achieve the best tradeoff between them. Secondly, due to the cross-MMN behavior, neighbor discovery is executed frequently to help the new containers join the MMN, hence, consumes similar amount of energy as that of the data communication. By exploiting the unique pattern of the cross-MMN behavior, this dissertation proposes energy-efficient neighbor discovery wakeup schedules to save up to 60% of the energy for neighbor discovery. Vehicular Ad Hoc Networks (VANETs)-based inter-vehicle communications is by now growingly believed to enhance traffic safety and transportation management with low cost. The end-to-end delay is critical for the time-sensitive safety applications in VANETs, and can be a decisive performance metric for VANETs. This dissertation presents a complete analytical model to evaluate the end-to-end delay against the transmission range and the packet arrival rate. This model illustrates a significant end-to-end delay increase from non-saturated networks to saturated networks. It hence suggests that the distributed power control and admission control protocols for VANETs should aim at improving the real-time capacity (the maximum packet generation rate without causing saturation), instead of the delay itself. Based on the above model, it could be determined that adopting uniform transmission range for every vehicle may hinder the delay performance improvement, since it does not allow the coexistence of the short path length and the low interference. Clusters are proposed to configure non-uniform transmission range for the vehicles. Analysis and simulation confirm that such configuration can enhance the real-time capacity. In addition, it provides an improved trade off between the end-to-end delay and the network capacity. A distributed clustering protocol with minimum message overhead is proposed, which achieves low convergence time.

ACETYL RADICAL IN TOBACCO SMOKE: DETECTION, QUANTIFICATION AND SIMULATION

Free radicals are present in cigarette smoke and can have a negative effect on human health by attacking lipids, nucleic acids, proteins and other biologically important species. However, because of the complexity of the tobacco smoke system and the dynamic nature of radicals, little is known about the identity of the radicals, and debate continues on the mechanisms by which those radicals are produced. In this study, acetyl radicals were trapped from the gas phase using 3-amino-2, 2, 5, 5- tetramethyl-proxyl (3AP) on solid support to form stable 3AP adducts for later analysis by high performance liquid chromatography (HPLC), mass spectrometry/tandem mass spectrometry (MS-MS/MS) and liquid chromatography- mass spectrometry (LC-MS). Simulations of acetyl radical generation were performed using Matlab and the Master Chemical Mechanism (MCM) programs. A range of 10- 150 nmol/cigarette of acetyl radical was measured from gas phase tobacco smoke of both commerial and research cigarettes under several different smoking conditions. More radicals were detected from the puff smoking method compared to continuous flow sampling. Approximately twice as many acetyl radicals were trapped when a GF/F particle filter was placed before the trapping zone. Computational simulations show that NO/NO2 reacts with isoprene, initiating chain reactions to produce a hydroxyl radical, which abstracts hydrogen from acetaldehyde to generate acetyl radical. With initial concentrations of NO, acetaldehyde, and isoprene in a real-world cigarette smoke scenario, these mechanisms can account for the full amount of acetyl radical detected experimentally. This study contributes to the overall understanding of the free radical generation in gas phase cigarette smoke.