Simulation of dynamic pinion course using Runge-Kutta's method and impact modeling

Once defined the relationship between the Starter Motor components and their functions, it is possible to develop a mathematical model capable to predict the Starter behavior during operation. One important aspect is the engagement system behavior. The development of a mathematical tool capable of predicting it is a valuable step in order to reduce the design time, cost and engineering efforts. A mathematical model, represented by differential equations, can be developed using physics laws, evaluating force balance and energy flow through the systems degrees of freedom. Another important physical aspect to be considered in this modeling is the impact conditions (particularly on the pinion and ring-gear contact). This work is a report of those equations application on available mathematical software and the resolution of those equations by Runge-Kutta's numerical integration method, in order to build an accessible engineering tool. Copyright © 2011 SAE International.

Effect of the thermostat in the molecular dynamics simulation on the folding of the model protein chignolin

Molecular dynamics simulations of the model protein chignolin with explicit solvent were carried out, in order to analyze the influence of the Berendsen thermostat on the evolution and folding of the peptide. The dependence of the peptide behavior on temperature was tested with the commonly employed thermostat scheme consisting of one thermostat for the protein and another for the solvent. The thermostat coupling time of the protein was increased to infinity, when the protein is not in direct contact with the thermal bath, a situation known as minimally invasive thermostat. In agreement with other works, it was observed that only in the last situation the instantaneous temperature of the model protein obeys a canonical distribution. As for the folding studies, it was shown that, in the applications of the commonly utilized thermostat schemes, the systems are trapped in local minima regions from which it has difficulty escaping. With the minimally invasive thermostat the time that the protein needs to fold was reduced by two to three times. These results show that the obstacles to the evolution of the extended peptide to the folded structure can be overcome when the temperature of the peptide is not directly controlled.

Experimental and numerical analysis of dry contact in the pin on disc test

The reduction of friction and wear in systems presenting metal-to-metal contacts, as in several mechanical components, represents a traditional challenge in tribology. In this context, this work presents a computational study based on the linear Archard's wear law and finite element modeling (FEM), in order to analyze unlubricated sliding wear observed in typical pin on disc tests. Such modeling was developed using finite element software Abaqus® with 3-D deformable geometries and elastic–plastic material behavior for the contact surfaces. Archard's wear model was implemented into a FORTRAN user subroutine (UMESHMOTION) in order to describe sliding wear. Modeling of debris and oxide formation mechanisms was taken into account by the use of a global wear coefficient obtained from experimental measurements. Such implementation considers an incremental computation for surface wear based on the nodal displacements by means of adaptive mesh tools that rearrange local nodal positions. In this way, the worn track was obtained and new surface profile is integrated for mass loss assessments. This work also presents experimental pin on disc tests with AISI 4140 pins on rotating AISI H13 discs with normal loads of 10, 35, 70 and 140 N, which represent, respectively, mild, transition and severe wear regimes, at sliding speed of 0.1 m/s. Numerical and experimental results were compared in terms of wear rate and friction coefficient. Furthermore, in the numerical simulation the stress field distribution and changes in the surface profile across the worn track of the disc were analyzed. The applied numerical formulation has shown to be more appropriate to predict mild wear regime than severe regime, especially due to the shorter running-in period observed in lower loads that characterizes this kind of regime.

Computer simulation of ordering and dynamics in liquid crystals in the bulk and close to the surface

The aim of this PhD thesis is to investigate the orientational and dynamical properties of liquid crystalline systems, at molecular level and using atomistic computer simulations, to reach a better understanding of material behavior from a microscopic point view. In perspective this should allow to clarify the relation between the micro and macroscopic properties with the objective of predicting or confirming experimental results on these systems. In this context, we developed four different lines of work in the thesis. The first one concerns the orientational order and alignment mechanism of rigid solutes of small dimensions dissolved in a nematic phase formed by the 4-pentyl,4 cyanobiphenyl (5CB) nematic liquid crystal. The orientational distribution of solutes have been obtained with Molecular Dynamics Simulation (MD) and have been compared with experimental data reported in literature. we have also verified the agreement between order parameters and dipolar coupling values measured in NMR experiments. The MD determined effective orientational potentials have been compared with the predictions of Maier­Saupe and Surface tensor models. The second line concerns the development of a correct parametrization able to reproduce the phase transition properties of a prototype of the oligothiophene semiconductor family: sexithiophene (T6). T6 forms two crystalline polymorphs largely studied, and possesses liquid crystalline phases still not well characterized, From simulations we detected a phase transition from crystal to liquid crystal at about 580 K, in agreement with available experiments, and in particular we found two LC phases, smectic and nematic. The crystal­smectic transition is associated to a relevant density variation and to strong conformational changes of T6, namely the molecules in the liquid crystal phase easily assume a bent shape, deviating from the planar structure typical of the crystal. The third line explores a new approach for calculating the viscosity in a nematic through a virtual exper- iment resembling the classical falling sphere experiment. The falling sphere is replaced by an hydrogenated silicon nanoparticle of spherical shape suspended in 5CB, and gravity effects are replaced by a constant force applied to the nanoparticle in a selected direction. Once the nanoparticle reaches a constant velocity, the viscosity of the medium can be evaluated using Stokes' law. With this method we successfully reproduced experimental viscosities and viscosity anisotropy for the solvent 5CB. The last line deals with the study of order induction on nematic molecules by an hydrogenated silicon surface. Gaining predicting power for the anchoring behavior of liquid crystals at surfaces will be a very desirable capability, as many properties related to devices depend on molecular organization close to surfaces. Here we studied, by means of atomistic MD simulations, the flat interface between an hydrogenated (001) silicon surface in contact with a sample of 5CB molecules. We found a planar anchoring of the first layers of 5CB where surface interactions are dominating with respect to the mesogen intermolecular interactions. We also analyzed the interface 5CB­vacuum, finding a homeotropic orientation of the nematic at this interface.

Advanced Numerical Simulation of Silicon-Based Solar Cells

Photovoltaic (PV) conversion is the direct production of electrical energy from sun without involving the emission of polluting substances. In order to be competitive with other energy sources, cost of the PV technology must be reduced ensuring adequate conversion efficiencies. These goals have motivated the interest of researchers in investigating advanced designs of crystalline silicon solar (c-Si) cells. Since lowering the cost of PV devices involves the reduction of the volume of semiconductor, an effective light trapping strategy aimed at increasing the photon absorption is required. Modeling of solar cells by electro-optical numerical simulation is helpful to predict the performance of future generations devices exhibiting advanced light-trapping schemes and to provide new and more specific guidelines to industry. The approaches to optical simulation commonly adopted for c-Si solar cells may lead to inaccurate results in case of thin film and nano-stuctured solar cells. On the other hand, rigorous solvers of Maxwell equations are really cpu- and memory-intensive. Recently, in optical simulation of solar cells, the RCWA method has gained relevance, providing a good trade-off between accuracy and computational resources requirement. This thesis is a contribution to the numerical simulation of advanced silicon solar cells by means of a state-of-the-art numerical 2-D/3-D device simulator, that has been successfully applied to the simulation of selective emitter and the rear point contact solar cells, for which the multi-dimensionality of the transport model is required in order to properly account for all physical competing mechanisms. In the second part of the thesis, the optical problems is discussed. Two novel and computationally efficient RCWA implementations for 2-D simulation domains as well as a third RCWA for 3-D structures based on an eigenvalues calculation approach have been presented. The proposed simulators have been validated in terms of accuracy, numerical convergence, computation time and correctness of results.

Interactive simulation of flexible parts

Computer simulations play an ever growing role for the development of automotive products. Assembly simulation, as well as many other processes, are used systematically even before the first physical prototype of a vehicle is built in order to check whether particular components can be assembled easily or whether another part is in the way. Usually, this kind of simulation is limited to rigid bodies. However, a vehicle contains a multitude of flexible parts of various types: cables, hoses, carpets, seat surfaces, insulations, weatherstrips... Since most of the problems using these simulations concern one-dimensional components and since an intuitive tool for cable routing is still needed, we have chosen to concentrate on this category, which includes cables, hoses and wiring harnesses. In this thesis, we present a system for simulating one dimensional flexible parts such as cables or hoses. The modeling of bending and torsion follows the Cosserat model. For this purpose we use a generalized spring-mass system and describe its configuration by a carefully chosen set of coordinates. Gravity and contact forces as well as the forces responsible for length conservation are expressed in Cartesian coordinates. But bending and torsion effects can be dealt with more effectively by using quaternions to represent the orientation of the segments joining two neighboring mass points. This augmented system allows an easy formulation of all interactions with the best appropriate coordinate type and yields a strongly banded Hessian matrix. An energy minimizing process accounts for a solution exempt from the oscillations that are typical of spring-mass systems. The use of integral forces, similar to an integral controller, allows to enforce exactly the constraints. The whole system is numerically stable and can be solved at interactive frame rates. It is integrated in the DaimlerChrysler in-house Virtual Reality Software veo for use in applications such as cable routing and assembly simulation and has been well received by users. Parts of this work have been published at the ACM Solid and Physical Modeling Conference 2006 and have been selected for the special issue of the Computer-Aided-Design Journal to the conference.

Model reduction techniques in flexible multibody dynamics with application to engine cranktrain simulation

The development of a multibody model of a motorbike engine cranktrain is presented in this work, with an emphasis on flexible component model reduction. A modelling methodology based upon the adoption of non-ideal joints at interface locations, and the inclusion of component flexibility, is developed: both are necessary tasks if one wants to capture dynamic effects which arise in lightweight, high-speed applications. With regard to the first topic, both a ball bearing model and a journal bearing model are implemented, in order to properly capture the dynamic effects of the main connections in the system: angular contact ball bearings are modelled according to a five-DOF nonlinear scheme in order to grasp the crankshaft main bearings behaviour, while an impedance-based hydrodynamic bearing model is implemented providing an enhanced operation prediction at the conrod big end locations. Concerning the second matter, flexible models of the crankshaft and the connecting rod are produced. The well-established Craig-Bampton reduction technique is adopted as a general framework to obtain reduced model representations which are suitable for the subsequent multibody analyses. A particular component mode selection procedure is implemented, based on the concept of Effective Interface Mass, allowing an assessment of the accuracy of the reduced models prior to the nonlinear simulation phase. In addition, a procedure to alleviate the effects of modal truncation, based on the Modal Truncation Augmentation approach, is developed. In order to assess the performances of the proposed modal reduction schemes, numerical tests are performed onto the crankshaft and the conrod models in both frequency and modal domains. A multibody model of the cranktrain is eventually assembled and simulated using a commercial software. Numerical results are presented, demonstrating the effectiveness of the implemented flexible model reduction techniques. The advantages over the conventional frequency-based truncation approach are discussed.

Fabrication, Electrical Characterization and Simulation of Thin Film Solar Cells: CdTe and CIGS Materials

CdTe and Cu(In,Ga)Se2 (CIGS) thin film solar cells are fabricated, electrically characterized and modelled in this thesis. We start from the fabrication of CdTe thin film devices where the R.F. magnetron sputtering system is used to deposit the CdS/CdTe based solar cells. The chlorine post-growth treatment is modified in order to uniformly cover the cell surface and reduce the probability of pinholes and shunting pathways creation which, in turn, reduces the series resistance. The deionized water etching is proposed, for the first time, as the simplest solution to optimize the effect of shunt resistance, stability and metal-semiconductor inter-diffusion at the back contact. In continue, oxygen incorporation is proposed while CdTe layer deposition. This technique has been rarely examined through R.F sputtering deposition of such devices. The above experiments are characterized electrically and optically by current-voltage characterization, scanning electron microscopy, x-ray diffraction and optical spectroscopy. Furthermore, for the first time, the degradation rate of CdTe devices over time is numerically simulated through AMPS and SCAPS simulators. It is proposed that the instability of electrical parameters is coupled with the material properties and external stresses (bias, temperature and illumination). Then, CIGS materials are simulated and characterized by several techniques such as surface photovoltage spectroscopy is used (as a novel idea) to extract the band gap of graded band gap CIGS layers, surface or bulk defect states. The surface roughness is scanned by atomic force microscopy on nanometre scale to obtain the surface topography of the film. The modified equivalent circuits are proposed and the band gap graded profiles are simulated by AMPS simulator and several graded profiles are examined in order to optimize their thickness, grading strength and electrical parameters. Furthermore, the transport mechanisms and Auger generation phenomenon are modelled in CIGS devices.

Anatomically-Driven Soft-Tissue Simulation Strategy for Cranio-Maxillofacial Surgery Using Facial Muscle Template Model

We propose a computationally efficient and biomechanically relevant soft-tissue simulation method for cranio-maxillofacial (CMF) surgery. A template-based facial muscle reconstruction was introduced to minimize the efforts on preparing a patient-specific model. A transversely isotropic mass-tensor model (MTM) was adopted to realize the effect of directional property of facial muscles in reasonable computation time. Additionally, sliding contact around teeth and mucosa was considered for more realistic simulation. Retrospective validation study with postoperative scan of a real patient showed that there were considerable improvements in simulation accuracy by incorporating template-based facial muscle anatomy and sliding contact.

Implementation of a phenomenological evaporation model into a porous network simulation for water management in low temperature fuel cells

A phenomenological transition film evaporation model was introduced to a pore network model with the consideration of pore radius, contact angle, non-isothermal interface temperature, microscale fluid flows and heat and mass transfers. This was achieved by modeling the transition film region of the menisci in each pore throughout the porous transport layer of a half-cell polymer electrolyte membrane (PEM) fuel cell. The model presented in this research is compared with the standard diffusive fuel cell modeling approach to evaporation and shown to surpass the conventional modeling approach in terms of predicting the evaporation rates in porous media. The current diffusive evaporation models used in many fuel cell transport models assumes a constant evaporation rate across the entire liquid-air interface. The transition film model was implemented into the pore network model to address this issue and create a pore size dependency on the evaporation rates. This is accomplished by evaluating the transition film evaporation rates determined by the kinetic model for every pore containing liquid water in the porous transport layer (PTL). The comparison of a transition film and diffusive evaporation model shows an increase in predicted evaporation rates for smaller pore sizes with the transition film model. This is an important parameter when considering the micro-scaled pore sizes seen in the PTL and becomes even more substantial when considering transport in fuel cells containing an MPL, or a large variance in pore size. Experimentation was performed to validate the transition film model by monitoring evaporation rates from a non-zero contact angle water droplet on a heated substrate. The substrate was a glass plate with a hydrophobic coating to reduce wettability. The tests were performed at a constant substrate temperature and relative humidity. The transition film model was able to accurately predict the drop volume as time elapsed. By implementing the transition film model to a pore network model the evaporation rates present in the PTL can be more accurately modeled. This improves the ability of a pore network model to predict the distribution of liquid water and ultimately the level of flooding exhibited in a PTL for various operating conditions.

Range of motion after computed tomography-based simulation of intertrochanteric corrective osteotomy in cases of slipped capital femoral epiphysis: comparison of uniplanar flexion osteotomy and multiplanar flexion, valgisation, and rotational osteotomies

BACKGROUND: Various osteotomy techniques have been developed to correct the deformity caused by slipped capital femoral epiphysis (SCFE) and compared by their clinical outcomes. The aim of the presented study was to compare an intertrochanteric uniplanar flexion osteotomy with a multiplanar osteotomy by their ability to improve postoperative range of motion as measured by simulation of computed tomographic data in patients with SCFE. METHODS: We examined 19 patients with moderate or severe SCFE as classified based on slippage angle. A computer program for the simulation of movement and osteotomy developed in our laboratory was used for study execution. According to a 3-dimensional reconstruction of the computed tomographic data, the physiological range was determined by flexion, abduction, and internal rotation. The multiplanar osteotomy was compared with the uniplanar flexion osteotomy. Both intertrochanteric osteotomy techniques were simulated, and the improvements of the movement range were assessed and compared. RESULTS: The mean slipping and thus correction angles measured were 25 degrees (range, 8-46 degrees) inferior and 54 degrees (range, 32-78 degrees) posterior. After the simulation of multiplanar osteotomy, the virtually measured ranges of motion as determined by bone-to-bone contact were 61 degrees for flexion, 57 degrees for abduction, and 66 degrees for internal rotation. The simulation of the uniplanar flexion osteotomy achieved a flexion of 63 degrees, an abduction of 36 degrees, and an internal rotation of 54 degrees. CONCLUSIONS: Apart from abduction, the improvement in the range of motion by a uniplanar flexion osteotomy is comparable with that of the multiplanar osteotomy. However, the improvement in flexion for the simulation of both techniques is not satisfactory with regard to the requirements of normal everyday life, in contrast to abduction and internal rotation. LEVEL OF EVIDENCE: Level III, Retrospective comparative study.

Evaluation of control and surveillance strategies for classical swine fever using a simulation model

Classical swine fever (CSF) outbreaks can cause enormous losses in naïve pig populations. How to best minimize the economic damage and number of culled animals caused by CSF is therefore an important research area. The baseline CSF control strategy in the European Union and Switzerland consists of culling all animals in infected herds, movement restrictions for animals, material and people within a given distance to the infected herd and epidemiological tracing of transmission contacts. Additional disease control measures such as pre-emptive culling or vaccination have been recommended based on the results from several simulation models; however, these models were parameterized for areas with high animal densities. The objective of this study was to explore whether pre-emptive culling and emergency vaccination should also be recommended in low- to moderate-density areas such as Switzerland. Additionally, we studied the influence of initial outbreak conditions on outbreak severity to improve the efficiency of disease prevention and surveillance. A spatial, stochastic, individual-animal-based simulation model using all registered Swiss pig premises in 2009 (n=9770) was implemented to quantify these relationships. The model simulates within-herd and between-herd transmission (direct and indirect contacts and local area spread). By varying the four parameters (a) control measures, (b) index herd type (breeding, fattening, weaning or mixed herd), (c) detection delay for secondary cases during an outbreak and (d) contact tracing probability, 112 distinct scenarios were simulated. To assess the impact of scenarios on outbreak severity, daily transmission rates were compared between scenarios. Compared with the baseline strategy (stamping out and movement restrictions) vaccination and pre-emptive culling neither reduced outbreak size nor duration. Outbreaks starting in a herd with weaning piglets or fattening pigs caused higher losses regarding to the number of culled premises and were longer lasting than those starting in the two other index herd types. Similarly, larger transmission rates were estimated for these index herd type outbreaks. A longer detection delay resulted in more culled premises and longer duration and better transmission tracing increased the number of short outbreaks. Based on the simulation results, baseline control strategies seem sufficient to control CSF in low-medium animal-dense areas. Early detection of outbreaks is crucial and risk-based surveillance should be focused on weaning piglet and fattening pig premises.

Preliminary Study on Finite Element Simulation for Optimizing Acetabulum Reorientation after Periacetabular Osteotomy

Periacetabular osteotomy (PAO) is an effective approach for surgical treatment of hip dysplasia. The aim of PAO is to increase acetabular coverage of the femoral head and to reduce contact pressures by reorienting the acetabulum fragment after PAO. The success of PAO significantly depends on the surgeon’s experience. Previously, we have developed a computer-assisted planning and navigation system for PAO, which allows for not only quantifying the 3D hip morphology for a computer-assisted diagnosis of hip dysplasia but also a virtual PAO surgical planning and simulation. In this paper, based on this previously developed PAO planning and navigation system, we developed a 3D finite element (FE) model to investigate the optimal acetabulum reorientation after PAO. Our experimental results showed that an optimal position of the acetabulum can be achieved that maximizes contact area and at the same time minimizes peak contact pressure in pelvic and femoral cartilages. In conclusion, our computer-assisted planning and navigation system with FE modeling can be a promising tool to determine the optimal PAO planning strategy.

Real-time simulation of nonequilibrium transport of magnetization in large open quantum spin systems driven by dissipation

Using quantum Monte Carlo, we study the nonequilibrium transport of magnetization in large open strongly correlated quantum spin-12 systems driven by purely dissipative processes that conserve the uniform or staggered magnetization, disregarding unitary Hamiltonian dynamics. We prepare both a low-temperature Heisenberg ferromagnet and an antiferromagnet in two parts of the system that are initially isolated from each other. We then bring the two subsystems in contact and study their real-time dissipative dynamics for different geometries. The flow of the uniform or staggered magnetization from one part of the system to the other is described by a diffusion equation that can be derived analytically.

Prediction of bendig load capacity of timber beams by finite element method simulation of knots and grain deviation

A finite element model was used to simulate timberbeams with defects and predict their maximum load in bending. Taking into account the elastoplastic constitutive law of timber, the prediction of fracture load gives information about the mechanisms of timber failure, particularly with regard to the influence of knots, and their local graindeviation, on the fracture. A finite element model was constructed using the ANSYS element Plane42 in a plane stress 2D-analysis, which equates thickness to the width of the section to create a mesh which is as uniform as possible. Three sub-models reproduced the bending test according to UNE EN 408: i) timber with holes caused by knots; ii) timber with adherent knots which have structural continuity with the rest of the beam material; iii) timber with knots but with only partial contact between knot and beam which was artificially simulated by means of contact springs between the two materials. The model was validated using ten 45 × 145 × 3000 mm beams of Pinus sylvestris L. which presented knots and graindeviation. The fracture stress data obtained was compared with the results of numerical simulations, resulting in an adjustment error less of than 9.7%