Approach to integrate product conceptual design information into a computer-aided design system

Commercial computer-aided design systems support the geometric definition of product, but they lack utilities to support initial design stages. Typical tasks such as customer need capture, functional requirement formalization, or design parameter definition are conducted in applications that, for instance, support ?quality function deployment? and ?failure modes and effects analysis? techniques. Such applications are noninteroperable with the computer-aided design systems, leading to discontinuous design information flows. This study addresses this issue and proposes a method to enhance the integration of design information generated in the early design stages into a commercial computer-aided design system. To demonstrate the feasibility of the approach adopted, a prototype application was developed and two case studies were executed.

Comparative study of auxetic geometrics by means of computer-aided design and engineering

Auxetic materials (or metamaterials) are those with a negative Poisson ratio (NPR) and display the unexpected property of lateral expansion when stretched, as well as an equal and opposing densification when compressed. Such geometries are being progressively employed in the development of novel products, especially in the fields of intelligent expandable actuators, shape morphing structures and minimally invasive implantable devices. Although several auxetic and potentially auxetic geometries have been summarized in previous reviews and research, precise information regarding relevant properties for design tasks is not always provided. In this study we present a comparative study of two-dimensional and three-dimensional auxetic geometries carried out by means of computer-aided design and engineering tools (from now on CAD–CAE). The first part of the study is focused on the development of a CAD library of auxetics. Once the library is developed we simulate the behavior of the different auxetic geometries and elaborate a systematic comparison, considering relevant properties of these geometries, such as Poisson ratio(s), maximum volume or area reductions attainable and equivalent Young's modulus, hoping it may provide useful information for future designs of devices based on these interesting structures.

A molecular dynamics study of swift heavy ion irradiation of amorphous silica: the role of thermal effects

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.

Molecular Dynamics Simulations of Lead and Lithium in Liquid Phase

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.

Liquid lead and Lithium. A Comprehensive molecular dynamics study

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.

Molecular dynamics simulations of lead and lithium in liquid phase

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.

Simulation model for the study of overhead rail current collector systems dynamics, focused on the design of a new conductor rail

Overhead rigid conductor arrangements for current collection for railway traction have some advantages compared to other, more conventional, energy supply systems. They are simple, robust and easily maintained, not to mention their flexibility as to the required height for installation, which makes them particularly suitable for use in subway infrastructures. Nevertheless, due to the increasing speeds of new vehicles running on modern subway lines, a more efficient design is required for this kind of system. In this paper, the authors present a dynamic analysis of overhead conductor rail systems focused on the design of a new conductor profile with a dynamic behaviour superior to that of the system currently in use. This means that either an increase in running speed can be attained, which at present does not exceed 110 km/h, or an increase in the distance between the rigid catenary supports with the ensuing saving in installation costs. This study has been carried out using simulation techniques. The ANSYS programme has been used for the finite element modelling and the SIMPACK programme for the elastic multibody systems analysis.

Icosahedral Ni nanowires formed from nanocontacts breaking: Identification and characterization by Molecular Dynamics

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.

Techniques to accelerate convergence of stress-controlled molecular dynamics simulations of dislocation motion

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.

Quantum molecular dynamics and ab initio studies of the crystal structure of hydrogen and deuterium

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.

Molecular dynamics modeling and simulation of void growth in two dimensions

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.

Molecular Dynamics Simulations of Couette flow

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.

Computer analysis and design of concrete shell roofs

This paper is a preliminary version of Chapter 3 of a State-of-the-Art Report by the IASS Working Group 5: Concrete Shell Roofs. The intention of this chapter is to set forth for those who intend to design concrete shell roofs information and advice about the selection, verification and utilization of commercial computer tools for analysis and design tasks.The computer analysis and design steps for a concrete shell roof are described. Advice follows on the aspects to be considered in the application of commercial finite element (FE)computer programs to concrete shell analysis, starting with recommendations on how novices can gain confidence and competence in the use of software. To establish vocabulary and provide background references, brief surveys are presented of, first,element types and formulations for shells and, second, challenges presented by advanced analyses of shells. The final section of the chapter indicates what capabilities to seek in selecting commercial FE software for the analysis and design of concrete shell roofs. Brief concluding remarks summarize advice regarding judicious use of computer analysis in design practice.

Implementación de algoritmos para la manipulación de curvas concoides en diseño geométrico

Este proyecto se enmarca dentro de la Computación Simbólica y de los fundamentos matemáticos del Diseño Geométrico Asistido por ordenador (CAGD). Se abordara uno de los problemas principales en el ámbito del CAGD y que es la manipulación de las Curvas Concoide. La importancia del avance en la manipulación de las curvas concoide radica en el papel fundamental que desempeñan en múltiples aplicaciones en la actualidad dentro de campos de diversa índole tales como la medicina, la óptica, el electromagnetismo, la construcción, etc. El objetivo principal de este proyecto es el diseño e implementación de algoritmos para el estudio, cálculo y manipulación de curvas concoides, utilizando técnicas propias del Calculo Simbólico. Esta implementación se ha programado utilizando el sistema de computación simbólica Maple. El proyecto consiste en dos partes bien diferenciadas, una parte teórica y otra más practica. La primera incluye la descripción geométrica y definición formal de curvas concoide, así como las ideas y propiedades básicas. De forma más precisa, se presenta un estudio matemático sobre el análisis de racionalidad de estas curvas, explicando los algoritmos que serán implementados en las segunda parte, y que constituye el objetivo principal de este proyecto. Para cerrar esta parte, se presenta una pequeña introducción al sistema y a la programación en Maple. Por otro lado, la segunda parte de este proyecto es totalmente original, y en ella el autor desarrolla las implementaciones en Maple de los algoritmos presentados en la parte anterior, así como la creación de un paquete Maple que las recoge. Por último, se crean las paginas de ayudas en el sistema Maple para la correcta utilización del paquete matemático anteriormente mencionado. Una vez terminada la parte de implementación, se aplican los algoritmos implementados a una colección de curvas clásicas conocidas, recogiendo los datos y resultados obtenidos en un atlas de curvas. Finalmente, se presenta una recopilación de las aplicaciones más destacadas en las que las concoides desempeñan un papel importante así como una breve reseña sobre las concoides de superficies, objeto de varios estudios en la actualidad y a los que se considera que el presente proyecto les puede resultar de gran utilidad. Abstract This project is set up in the framework of Symbolic Computation as well as in the implementation of algebraic-geometric problems that arise from Computer Aided Geometric Design (C.A.G.D.) applications. We address problems related to conchoid curves. The importance of these curves is the fundamental role that they play in current applications as medicine, optics, electromagnetism, construction, etc. The main goal of this project is to design and implement some algorithms to solve problems in studying, calculating and generating conchoid curves with symbolic computation techniques. For this purpose, we program our implementations in the symbolic system “Maple". The project consists of two differentiated parts, one more theoretical part and another part more practical. The first one includes the description of conchoid curves as well as the basic ideas about the concept and its basic properties. More precisely, we introduce in this part the mathematical analysis of the rationality of the conchoids, and we present the algorithms that will be implemented. Furthermore, the reader will be brie y introduced in Maple programming. On the other hand, the second part of this project is totally original. In this more practical part, the author presents the implemented algorithms and a Maple package that includes them, as well as their help pages. These implemented procedures will be check and illustrated with some classical and well known curves, collecting the main properties of the conchoid curves obtained in a brief atlas. Finally, a compilation of the most important applications where conchoids play a fundamental role, and a brief introduction to the conchoids of surfaces, subject of several studies today and where this project could be very useful, are presented.

Conchoid surfaces of spheres

The conchoid of a surface F with respect to given xed point O is roughly speaking the surface obtained by increasing the radius function with respect to O by a constant. This paper studies conchoid surfaces of spheres and shows that these surfaces admit rational parameterizations. Explicit parameterizations of these surfaces are constructed using the relations to pencils of quadrics in R3 and R4. Moreover we point to remarkable geometric properties of these surfaces and their construction.