16 resultados para Molecular dynamics -- Computer simulation

em Universidad Politécnica de Madrid


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Irradiation with swift heavy ions (SHI), roughly defined as those having atomic masses larger than 15 and energies exceeding 1 MeV/amu, may lead to significant modification of the irradiated material in a nanometric region around the (straight) ion trajectory (latent tracks). In the case of amorphous silica, SHI irradiation originates nano-tracks of higher density than the virgin material (densification). As a result, the refractive index is increased with respect to that of the surroundings. Moreover, track overlapping leads to continuous amorphous layers that present a significant contrast with respect to the pristine substrate. We have recently demonstrated that SHI irradiation produces a large number of point defects, easily detectable by a number of experimental techniques (work presented in the parallel conference ICDIM). The mechanisms of energy transfer from SHI to the target material have their origin in the high electronic excitation induced in the solid. A number of phenomenological approaches have been employed to describe these mechanisms: coulomb explosion, thermal spike, non-radiative exciton decay, bond weakening. However, a detailed microscopic description is missing due to the difficulty of modeling the time evolution of the electronic excitation. In this work we have employed molecular dynamics (MD) calculations to determine whether the irradiation effects are related to the thermal phenomena described by MD (in the ps domain) or to electronic phenomena (sub-ps domain), e.g., exciton localization. We have carried out simulations of up to 100 ps with large boxes (30x30x8 nm3) using a home-modified version of MDCASK that allows us to define a central hot cylinder (ion track) from which heat flows to the surrounding cold bath (unirradiated sample). We observed that once the cylinder has cooled down, the Si and O coordination numbers are 4 and 2, respectively, as in virgin silica. On the other hand, the density of the (cold) cylinder increases with respect to that of silica and, furthermore, the silica network ring size decreases. Both effects are in agreement with the observed densification. In conclusion, purely thermal effects do not explain the generation of point defects upon irradiation, but they do account for the silica densification.

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The mechanisms of growth of a circular void by plastic deformation were studied by means of molecular dynamics in two dimensions (2D). While previous molecular dynamics (MD) simulations in three dimensions (3D) have been limited to small voids (up to ≈10 nm in radius), this strategy allows us to study the behavior of voids of up to 100 nm in radius. MD simulations showed that plastic deformation was triggered by the nucleation of dislocations at the atomic steps of the void surface in the whole range of void sizes studied. The yield stress, defined as stress necessary to nucleate stable dislocations, decreased with temperature, but the void growth rate was not very sensitive to this parameter. Simulations under uniaxial tension, uniaxial deformation and biaxial deformation showed that the void growth rate increased very rapidly with multiaxiality but it did not depend on the initial void radius. These results were compared with previous 3D MD and 2D dislocation dynamics simulations to establish a map of mechanisms and size effects for plastic void growth in crystalline solids.

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Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. Extracting dynamic and structural properties of liquid LiPb mixtures via molecular dynamics simulations, represent a crucial step for multiscale modeling efforts in order to understand the suitability of this compound for future Nuclear Fusion technologies. At present a Li-Pb cross potential is not available in the literature. Here we present our first results on the validation of two semi-empirical potentials for Li and Pb in liquid phase. Our results represent the establishment of a solid base as a previous but crucial step to implement a LiPb cross potential. Structural and thermodynamical analyses confirm that the implemented potentials for Li and Pb are realistic to simulate both elements in the liquid phase.

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Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. One of the main issues in these programs is the problem of liquid metals breeder blanket behavior. Structural material of the blanket should meet high requirements because of extreme operating conditions. Therefore the knowledge of eutectic properties like optimal composition, physical and thermodynamic behavior or diffusion coefficients of Tritium are extremely necessary for current designs. In particular, the knowledge of the function linking the tritium concentration dissolved in liquid materials with the tritium partial pressure at a liquid/gas interface in equilibrium, CT=f(PT), is of basic importance because it directly impacts all functional properties of a blanket determining: tritium inventory, tritium permeation rate and tritium extraction efficiency. Nowadays, understanding the structure and behavior of this compound is a real goal in fusion engineering and materials science. Simulations of liquids can provide much information to the community; not only supplementing experimental data, but providing new tests of theories and ideas, making specific predictions that require experimental tests, and ultimately helping to lead to the deeper understanding and better predictive behavior.

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Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. Extracting dynamic and structural properties of liquid LiPb mixtures via molecular dynamics simulations, represent a crucial step for multiscale modeling efforts in order to understand the suitability of this compound for future Nuclear Fusion technologies. At present a Li-Pb cross potential is not available in the literature. Here we present our first results on the validation of two semi-empirical potentials for Li and Pb in liquid phase. Our results represent the establishment of a solid base as a previous but crucial step to implement a LiPb cross potential. Structural and thermodynamical analyses confirm that the implemented potentials for Li and Pb are realistic to simulate both elements in the liquid phase.

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We present and discuss an algorithm to identify and characterize the long icosahedral structures (staggered pentagonal nanowires with 1-5-1-5 atomic structure) that appear in Molecular Dynamics simulations of metallic nanowires of different species subjected to stretching. The use of this algorithm allows the identification of pentagonal rings forming the icosahedral structure as well as the determination of its number np , and the maximum length of the pentagonal nanowire Lpm. The algorithm is tested with some ideal structures to show its ability to discriminate between pentagonal rings and other ring structures. We applied the algorithm to Ni nanowires with temperatures ranging between 4K and 865K, stretched along the [111], [100] and [110] directions. We studied statistically the formation of pentagonal nanowires obtaining the distributions of length Lpm and number of rings np as function of the temperature. The Lpm distribution presents a peaked shape, with peaks located at fixed distances whose separation corresponds to the distance between two consecutive pentagonal rings.

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Dislocation mobility —the relation between applied stress and dislocation velocity—is an important property to model the mechanical behavior of structural materials. These mobilities reflect the interaction between the dislocation core and the host lattice and, thus, atomistic resolution is required to capture its details. Because the mobility function is multiparametric, its computation is often highly demanding in terms of computational requirements. Optimizing how tractions are applied can be greatly advantageous in accelerating convergence and reducing the overall computational cost of the simulations. In this paper we perform molecular dynamics simulations of ½ 〈1 1 1〉 screw dislocation motion in tungsten using step and linear time functions for applying external stress. We find that linear functions over time scales of the order of 10–20 ps reduce fluctuations and speed up convergence to the steady-state velocity value by up to a factor of two.

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Hydrogen isotopes play a critical role both in inertial and magnetic confinemen Nuclear Fusion. Since the preferent fuel needed for this technology is a mixture of deuterium and tritium. The study of these isotopes particularly at very low temperatures carries a technological interest in other applications. The present line promotes a deep study on the structural configuration that hydrogen and deuterium adopt at cryogenic temperatures and at high pressures. Typical conditions occurring in present Inertial Fusion target designs. Our approach is aims to determine the crystal structure characteristics, phase transitions and other parameters strongly correlated to variations of temperature and pressure.

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The aim of this thesis is the subjective and objective evaluation of angledependent absorption coefficients. As the assumption of a constant absorption coefficient over the angle of incidence is not always held, a new model acknowledging an angle-dependent reflection must be considered, to get a more accurate prediction in the sound field. The study provides information about the behavior of different materials in several rooms, depending on the reflection modeling of incident sound waves. An objective evaluation was run for an implementation of angle-dependent reflection factors in the image source and ray tracing simulation models. Results obtained were analysed after comparison to diffuse-field averaged data. However, changes in acoustic characteristics of a room do not always mean a variation in the listener’s perception. Thus, additional subjective evaluation allowed a comparison between the different results obtained with the computer simulation and the response from the individuals who participated in the listening test. The listening test was designed following a three-alternative forced-choice (3AFC) paradigm. In each interaction asked to the subjects a sequence of either three pink noise bursts or three natural signals was alternated. These results were supposed to show the influence and perception of the two different ways to implement surface reflection –either with diffuse or angle-dependent absorption properties. Results show slightly audible effects when material properties were exaggerated. El objetivo de este trabajo es la evaluación objetiva y subjetiva del coeficiente de absorción en función del ángulo de incidencia de la onda de sonido. La suposición de un coeficiente de absorción constante con respecto al ángulo de incidencia no siempre se sostiene. Por ello, un nuevo modelo considerando la reflexión dependiente del ángulo se debe tener en cuenta para obtener predicciones más certeras en el campo del sonido. El estudio proporciona información sobre el comportamiento de diferentes materiales en distintos recintos, dependientes del modelo de reflexión de las ondas de sonido incidentes. Debido a las dificultades a la hora de realizar las medidas y, por lo tanto, a la falta de datos, los coeficientes de absorción dependientes del ángulo a menudo no se tienen en cuenta a la hora de realizar las simulaciones. Hoy en día, aún no hay una tendencia de aplicar el coeficiente de absorción dependiente del ángulo para mejorar los modelos de reflexión. Por otra parte, para una medición satisfactoria de la absorción dependiente del ángulo, sólo hay unos pocos métodos. Las técnicas de medición actuales llevan mucho tiempo y hay algunos materiales, condiciones y ángulos que no pueden ser reproducidos y, por lo tanto, no es posible su medición. Sin embargo, en el presente estudio, los ángulos de incidencia de las ondas de sonido son conocidos y almacenados en una de base de datos para cada uno de los materiales, de modo que los coeficientes de absorción para el ángulo dado pueden ser devueltos siempre que sean requeridos por el usuario. Para realizar el estudio se llevó a cabo una evaluación objetiva, por medio de la implementación del factor de reflexión dependiente del ángulo en los modelos de fuentes imagen y trazado de rayos. Los resultados fueron analizados después de ser comparados con el promedio de los datos obtenidos en medidas en el campo difuso. La simulación se hizo una vez se configuraron un número de materiales creados por el autor, a partir de los datos existentes en la literatura y los catálogos de fabricantes. Los modelos de Komatsu y Mechel sirvieron como referencia para los materiales porosos, configurando la resistividad al aire o el grosor, y para los paneles perforados, introduciendo el radio de los orificios y la distancia entre centros, respectivamente. Estos materiales se situaban en la pared opuesta a la que se consideraba que debía alojar a la fuente sonora. El resto de superficies se modelaban con el mismo material, variando su coeficiente de absorción y/o de dispersión. Al mismo tiempo, una serie de recintos fueron modelados para poder reproducir distintos escenarios de los que obtener los resultados. Sin embargo, los cambios en las características acústicas de un recinto no significan variaciones en la percepción por parte del oyente. Por ello, una evaluación subjetiva adicional permitió una comparación entre los diferentes resultados obtenidos mediante la simulación informática y la respuesta de los individuos que participaron en la prueba de escucha. Ésta fue diseñada bajo las pautas del modelo de test three-alternative forced-choice (3AFC), con treinta y dos preguntas diferentes. En cada iteración los sujetos fueron preguntados por una secuencia alterna entre tres señales, siendo dos de ellas iguales. Éstas podían ser tanto ráfagas de ruido rosa como señales naturales, en este test se utilizó un fragmento de una obra clásica interpretada por un piano. Antes de contestar al cuestionario, los bloques de preguntas eran ordenados al azar. Para cada ensayo, la mezcla era diferente, así los sujetos no repetían la misma prueba, evitando un sesgo por efectos de aprendizaje. Los bloques se barajaban recordando siempre el orden inicial, para después almacenar los resultados reordenados. La prueba de escucha fue realizada por veintitrés personas, toda ellas con conocimientos dentro del campo de la acústica. Antes de llevar a cabo la prueba de escucha en un entorno adecuado, una hoja con las instrucciones fue facilitada a cada persona. Los resultados muestran la influencia y percepción de las dos maneras distintas de implementar las reflexiones de una superficie –ya sea con respecto a la propiedad de difusión o de absorción dependiente del ángulo de los materiales. Los resultados objetivos, después de ejecutar las simulaciones, muestran los datos medios obtenidos para comprender el comportamiento de distintos materiales de acuerdo con el modelo de reflexión utilizado en el caso de estudio. En las tablas proporcionadas en la memoria se muestran los valores del tiempo de reverberación, la claridad y el tiempo de caída temprana. Los datos de las características del recinto obtenidos en este análisis tienen una fuerte dependencia respecto al coeficiente de absorción de los diferentes materiales que recubren las superficies del cuarto. En los resultados subjetivos, la media de percepción, a la hora de distinguir las distintas señales, por parte de los sujetos, se situó significativamente por debajo del umbral marcado por el punto de inflexión de la función psicométrica. Sin embargo, es posible concluir que la mayoría de los individuos tienden a ser capaces de detectar alguna diferencia entre los estímulos presentados en el 3AFC test. En conclusión, la hipótesis de que los valores del coeficiente de absorción dependiente del ángulo difieren es contrastada. Pero la respuesta subjetiva de los individuos muestra que únicamente hay ligeras variaciones en la percepción si el coeficiente varía en intervalos pequeños entre los valores manejados en la simulación. Además, si los parámetros de los materiales acústicos no son exagerados, los sujetos no perciben ninguna variación. Los primeros resultados obtenidos, proporcionando información respecto a la dependencia del ángulo, llevan a una nueva consideración en el campo de la acústica, y en la realización de nuevos proyectos en el futuro. Para futuras líneas de investigación, las simulaciones se deberían realizar con distintos tipos de recintos, buscando escenarios con geometrías irregulares. También, la implementación de distintos materiales para obtener resultados más certeros. Otra de las fases de los futuros proyectos puede realizarse teniendo en cuenta el coeficiente de dispersión dependiente del ángulo de incidencia de la onda de sonido. En la parte de la evaluación subjetiva, realizar una serie de pruebas de escucha con distintos individuos, incluyendo personas sin una formación relacionada con la ingeniería acústica.

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The first steps towards developing a continuum-molecular coupled simulations techniques are presented, for the purpose of computing macroscopic systems of confined fluids. The idea is to compute the interface wall-fluid by Molecular Dynamics simulations, where Lennard-Jones potential (and others) have been employed for the molecular interactions, so the usual non slip boundary condition is not specified. Instead, a shear rate can be imposed at the wall, which allows to obtain the properties of the wall material by means of an iterative method. The remaining fluid region will be computed by a spectral hp method. We present MD simulations of a Couette flow, and the results of the developed boundary conditions from the wall fluid interaction.

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In a large number of physical, biological and environmental processes interfaces with high irregular geometry appear separating media (phases) in which the heterogeneity of constituents is present. In this work the quantification of the interplay between irregular structures and surrounding heterogeneous distributions in the plane is made For a geometric set image and a mass distribution (measure) image supported in image, being image, the mass image gives account of the interplay between the geometric structure and the surrounding distribution. A computation method is developed for the estimation and corresponding scaling analysis of image, being image a fractal plane set of Minkowski dimension image and image a multifractal measure produced by random multiplicative cascades. The method is applied to natural and mathematical fractal structures in order to study the influence of both, the irregularity of the geometric structure and the heterogeneity of the distribution, in the scaling of image. Applications to the analysis and modeling of interplay of phases in environmental scenarios are given.

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A 2D computer simulation method of random packings is applied to sets of particles generated by a self-similar uniparametric model for particle size distributions (PSDs) in granular media. The parameter p which controls the model is the proportion of mass of particles corresponding to the left half of the normalized size interval [0,1]. First the influence on the total porosity of the parameter p is analyzed and interpreted. It is shown that such parameter, and the fractal exponent of the associated power scaling, are efficient packing parameters, but this last one is not in the way predicted in a former published work addressing an analogous research in artificial granular materials. The total porosity reaches the minimum value for p = 0.6. Limited information on the pore size distribution is obtained from the packing simulations and by means of morphological analysis methods. Results show that the range of pore sizes increases for decreasing values of p showing also different shape in the volume pore size distribution. Further research including simulations with a greater number of particles and image resolution are required to obtain finer results on the hierarchical structure of pore space.

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Fragmentation schemes inspired by theoretical results and conjectures of Kolmogorov are applied to produce particle size distributions of different natures, depending on fragmentation parameters. A two-dimensional computer simulation method of packing is applied to the resulting distributions and the void fraction is evaluated. The relationship between the void fraction and characteristic parameters of the fragmentation process is studied.

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Fragmentation schemes inspired by theoretical results and conjectures of Kolmogorov are applied to produce particle size distributions of different natures, depending on fragmentation parameters. A two-dimensional computer simulation method of packing is applied to the resulting distributions and the void fraction is evaluated. The relationship between the void fraction and characteristic parameters of the fragmentation process is studied.

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In recent decades, full electric and hybrid electric vehicles have emerged as an alternative to conventional cars due to a range of factors, including environmental and economic aspects. These vehicles are the result of considerable efforts to seek ways of reducing the use of fossil fuel for vehicle propulsion. Sophisticated technologies such as hybrid and electric powertrains require careful study and optimization. Mathematical models play a key role at this point. Currently, many advanced mathematical analysis tools, as well as computer applications have been built for vehicle simulation purposes. Given the great interest of hybrid and electric powertrains, along with the increasing importance of reliable computer-based models, the author decided to integrate both aspects in the research purpose of this work. Furthermore, this is one of the first final degree projects held at the ETSII (Higher Technical School of Industrial Engineers) that covers the study of hybrid and electric propulsion systems. The present project is based on MBS3D 2.0, a specialized software for the dynamic simulation of multibody systems developed at the UPM Institute of Automobile Research (INSIA). Automobiles are a clear example of complex multibody systems, which are present in nearly every field of engineering. The work presented here benefits from the availability of MBS3D software. This program has proven to be a very efficient tool, with a highly developed underlying mathematical formulation. On this basis, the focus of this project is the extension of MBS3D features in order to be able to perform dynamic simulations of hybrid and electric vehicle models. This requires the joint simulation of the mechanical model of the vehicle, together with the model of the hybrid or electric powertrain. These sub-models belong to completely different physical domains. In fact the powertrain consists of energy storage systems, electrical machines and power electronics, connected to purely mechanical components (wheels, suspension, transmission, clutch…). The challenge today is to create a global vehicle model that is valid for computer simulation. Therefore, the main goal of this project is to apply co-simulation methodologies to a comprehensive model of an electric vehicle, where sub-models from different areas of engineering are coupled. The created electric vehicle (EV) model consists of a separately excited DC electric motor, a Li-ion battery pack, a DC/DC chopper converter and a multibody vehicle model. Co-simulation techniques allow car designers to simulate complex vehicle architectures and behaviors, which are usually difficult to implement in a real environment due to safety and/or economic reasons. In addition, multi-domain computational models help to detect the effects of different driving patterns and parameters and improve the models in a fast and effective way. Automotive designers can greatly benefit from a multidisciplinary approach of new hybrid and electric vehicles. In this case, the global electric vehicle model includes an electrical subsystem and a mechanical subsystem. The electrical subsystem consists of three basic components: electric motor, battery pack and power converter. A modular representation is used for building the dynamic model of the vehicle drivetrain. This means that every component of the drivetrain (submodule) is modeled separately and has its own general dynamic model, with clearly defined inputs and outputs. Then, all the particular submodules are assembled according to the drivetrain configuration and, in this way, the power flow across the components is completely determined. Dynamic models of electrical components are often based on equivalent circuits, where Kirchhoff’s voltage and current laws are applied to draw the algebraic and differential equations. Here, Randles circuit is used for dynamic modeling of the battery and the electric motor is modeled through the analysis of the equivalent circuit of a separately excited DC motor, where the power converter is included. The mechanical subsystem is defined by MBS3D equations. These equations consider the position, velocity and acceleration of all the bodies comprising the vehicle multibody system. MBS3D 2.0 is entirely written in MATLAB and the structure of the program has been thoroughly studied and understood by the author. MBS3D software is adapted according to the requirements of the applied co-simulation method. Some of the core functions are modified, such as integrator and graphics, and several auxiliary functions are added in order to compute the mathematical model of the electrical components. By coupling and co-simulating both subsystems, it is possible to evaluate the dynamic interaction among all the components of the drivetrain. ‘Tight-coupling’ method is used to cosimulate the sub-models. This approach integrates all subsystems simultaneously and the results of the integration are exchanged by function-call. This means that the integration is done jointly for the mechanical and the electrical subsystem, under a single integrator and then, the speed of integration is determined by the slower subsystem. Simulations are then used to show the performance of the developed EV model. However, this project focuses more on the validation of the computational and mathematical tool for electric and hybrid vehicle simulation. For this purpose, a detailed study and comparison of different integrators within the MATLAB environment is done. Consequently, the main efforts are directed towards the implementation of co-simulation techniques in MBS3D software. In this regard, it is not intended to create an extremely precise EV model in terms of real vehicle performance, although an acceptable level of accuracy is achieved. The gap between the EV model and the real system is filled, in a way, by introducing the gas and brake pedals input, which reflects the actual driver behavior. This input is included directly in the differential equations of the model, and determines the amount of current provided to the electric motor. For a separately excited DC motor, the rotor current is proportional to the traction torque delivered to the car wheels. Therefore, as it occurs in the case of real vehicle models, the propulsion torque in the mathematical model is controlled through acceleration and brake pedal commands. The designed transmission system also includes a reduction gear that adapts the torque coming for the motor drive and transfers it. The main contribution of this project is, therefore, the implementation of a new calculation path for the wheel torques, based on performance characteristics and outputs of the electric powertrain model. Originally, the wheel traction and braking torques were input to MBS3D through a vector directly computed by the user in a MATLAB script. Now, they are calculated as a function of the motor current which, in turn, depends on the current provided by the battery pack across the DC/DC chopper converter. The motor and battery currents and voltages are the solutions of the electrical ODE (Ordinary Differential Equation) system coupled to the multibody system. Simultaneously, the outputs of MBS3D model are the position, velocity and acceleration of the vehicle at all times. The motor shaft speed is computed from the output vehicle speed considering the wheel radius, the gear reduction ratio and the transmission efficiency. This motor shaft speed, somehow available from MBS3D model, is then introduced in the differential equations corresponding to the electrical subsystem. In this way, MBS3D and the electrical powertrain model are interconnected and both subsystems exchange values resulting as expected with tight-coupling approach.When programming mathematical models of complex systems, code optimization is a key step in the process. A way to improve the overall performance of the integration, making use of C/C++ as an alternative programming language, is described and implemented. Although this entails a higher computational burden, it leads to important advantages regarding cosimulation speed and stability. In order to do this, it is necessary to integrate MATLAB with another integrated development environment (IDE), where C/C++ code can be generated and executed. In this project, C/C++ files are programmed in Microsoft Visual Studio and the interface between both IDEs is created by building C/C++ MEX file functions. These programs contain functions or subroutines that can be dynamically linked and executed from MATLAB. This process achieves reductions in simulation time up to two orders of magnitude. The tests performed with different integrators, also reveal the stiff character of the differential equations corresponding to the electrical subsystem, and allow the improvement of the cosimulation process. When varying the parameters of the integration and/or the initial conditions of the problem, the solutions of the system of equations show better dynamic response and stability, depending on the integrator used. Several integrators, with variable and non-variable step-size, and for stiff and non-stiff problems are applied to the coupled ODE system. Then, the results are analyzed, compared and discussed. From all the above, the project can be divided into four main parts: 1. Creation of the equation-based electric vehicle model; 2. Programming, simulation and adjustment of the electric vehicle model; 3. Application of co-simulation methodologies to MBS3D and the electric powertrain subsystem; and 4. Code optimization and study of different integrators. Additionally, in order to deeply understand the context of the project, the first chapters include an introduction to basic vehicle dynamics, current classification of hybrid and electric vehicles and an explanation of the involved technologies such as brake energy regeneration, electric and non-electric propulsion systems for EVs and HEVs (hybrid electric vehicles) and their control strategies. Later, the problem of dynamic modeling of hybrid and electric vehicles is discussed. The integrated development environment and the simulation tool are also briefly described. The core chapters include an explanation of the major co-simulation methodologies and how they have been programmed and applied to the electric powertrain model together with the multibody system dynamic model. Finally, the last chapters summarize the main results and conclusions of the project and propose further research topics. In conclusion, co-simulation methodologies are applicable within the integrated development environments MATLAB and Visual Studio, and the simulation tool MBS3D 2.0, where equation-based models of multidisciplinary subsystems, consisting of mechanical and electrical components, are coupled and integrated in a very efficient way.