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An analytical molecular mechanics model for the elastic properties of crystalline polyethylene
(2012)
We present an analytical model to relate the elastic properties of crystalline polyethylene based on a molecular mechanics approach. Along the polymer chains direction, the united-atom (UA) CH2-CH2 bond stretching, angle bending potentials are replaced with equivalent Euler-Bernoulli beams. Between any two polymer chains, the explicit formulae are derived for the van der Waals interaction represented by the linear springs of different stiffness. Then, the nine independent elastic constants are evaluated systematically using the formulae. The analytical model is finally validated by present united-atom molecular dynamics (MD) simulations and against available all-atom molecular dynamics results in the literature. The established analytical model provides an efficient route for mechanical characterization of crystalline polymers and related materials.
The application of a recent method using formal power series is proposed. It is based on a new representation for solutions of Sturm-Liouville equations. This method is used to calculate the transmittance and reflectance coefficients of finite inhomogeneous layers with high accuracy and efficiency. Tailoring the refraction index profile defining the inhomogeneous media it is possible to develop very important applications such as optical filters. A number of profiles were evaluated and then some of them selected in order to perform an improvement of their characteristics via the modification of their profiles.
In the context of finite element model updating using output-only vibration test data, natural frequencies and mode shapes are used as validation criteria. Consequently, the correct pairing of experimentally obtained and numerically derived natural frequencies and mode shapes is important. In many cases, only limited spatial information is available and noise is present in the measurements. Therefore, the automatic selection of the most likely numerical mode shape corresponding to a particular experimentally identified mode shape can be a difficult task. The most common criterion for indicating corresponding mode shapes is the modal assurance criterion. Unfortunately, this criterion fails in certain cases and is not reliable for automatic approaches. In this paper, the purely mathematical modal assurance criterion will be enhanced by additional physical information from the numerical model in terms of modal strain energies. A numerical example and a benchmark study with experimental data are presented to show the advantages of the proposed energy-based criterion in comparison to the traditional modal assurance criterion.
In the context of finite element model updating using vibration test data, natural frequencies and mode shapes are used as validation criteria. Consequently, the order of natural frequencies and mode shapes is important. As only limited spatial information is available and noise is present in the measurements, the automatic selection of the most likely numerical mode shape corresponding to a measured mode shape is a difficult task. The most common criterion to indicate corresponding mode shapes is the modal assurance criterion. Unfortunately, this criterion fails in certain cases. In this paper, the pure mathematical modal assurance criterion will be enhanced by additional physical information of the numerical model in terms of modal strain energies. A numerical example and a benchmark study with real measured data are presented to show the advantages of the enhanced energy based criterion in comparison to the traditional modal assurance criterion.
The concept of isogeometric analysis, where functions that are used to describe geometry in CAD software are used to approximate the unknown fields in numerical simulations, has received great attention in recent years. The method has the potential to have profound impact on engineering design, since the task of meshing, which in some cases can add significant overhead, has been circumvented. Much of the research effort has been focused on finite element implementations of the isogeometric concept, but at present, little has been seen on the application to the Boundary Element Method. The current paper proposes an Isogeometric Boundary Element Method (BEM), which we term IGABEM, applied to two-dimensional elastostatic problems using Non-Uniform Rational B-Splines (NURBS). We find it is a natural fit with the isogeometric concept since both the NURBS approximation and BEM deal with quantities entirely on the boundary. The method is verified against analytical solutions where it is seen that superior accuracies are achieved over a conventional quadratic isoparametric BEM implementation.
Steel profiles with slender cross-sections are characterized by their high susceptibility to instability phenomena, especially local buckling, which are intensified under fire conditions. This work presents a study on numerical modelling of the behaviour of steel structural elements in case of fire with slender cross-sections. To accurately carry out these analyses it is necessary to take into account those local instability modes, which normally is only possible with shell finite elements. However, aiming at the development of more expeditious methods, particularly important for analysing complete structures in case of fire, recent studies have proposed the use of beam finite elements considering the presence of local buckling through the implementation of a new effective steel constitutive law. The objective of this work is to develop a study to validate this methodology using the program SAFIR. Comparisons are made between the results obtained applying the referred new methodology and finite element analyses using shell elements. The studies were made to laterally restrained beams, unrestrained beams, axially compressed columns and columns subjected to bending plus compression.
A numerical analysis of the mode of deformation of the main load-bearing components of a typical frame sloping shaft headgear was performed. The analysis was done by a design model consisting of plane and solid finite elements, which were modeled in the program «LIRA». Due to the numerical results, the regularities of local stress distribution under a guide pulley bearing were revealed and parameters of a plane stress under both emergency and normal working loads were determined. In the numerical simulation, the guidelines to improve the construction of the joints of guide pulleys resting on sub-pulley frame-type structures were established. Overall, the results obtained are the basis for improving the engineering procedures of designing steel structures of shaft sloping headgear.
Geotechnical constructions are sophisticated structures due to the non-linear soil behaviour and the complex soil-structure interaction, which entails great exigencies on the liable engineer during the design process. The process can be schematised as a difficult and, depending on the opportunities and skills of the processor more or less innovative, creative and heuristic search for one or a multiple of defined objectives under given boundary conditions. Wholistic approaches including numerical optimisation which support the constructing engineer in this task do not currently exist. Abstract problem formulation is not state of the art; commonly parameter studies are bounded by computational effort. Thereby potential regarding cost effectiveness, construction time, load capacity and/or serviceability are often used insufficiently. This paper describes systematic approaches for comprehensive optimisation of selected geotechnical constructions like combined pile raft foundations and quay wall structures. Several optimisation paradigms like the mono- and the multi-objective optimisation are demonstrated and their use for a more efficient design concerning various intentions is shown in example. The optimisation is implemented by using Evolutionary Algorithms. The applicability to geotechnical real world problems including nonlinearities, discontinuities and multi-modalities is shown. The routines are adapted to common problems and coupled with conventional analysis procedures as well as with numerical calculation software based on the finite element method. Numerical optimisation of geotechnical design using efficient algorithms is able to deliver highly effective solutions after investing more effort into the parameterization of the problem. Obtained results can be used for realizing different constructions near the stability limit, visualizing the sensitivity regarding the construction parameters or simply procuring more effective solutions.
Models in the context of engineering can be classified in process based and data based models. Whereas the process based model describes the problem by an explicit formulation, the data based model is often used, where no such mapping can be found due to the high complexity of the problem. Artificial Neuronal Networks (ANN) is a data based model, which is able to “learn“ a mapping from a set of training patterns. This paper deals with the application of ANN in time dependent bathymetric models. A bathymetric model is a geometric representation of the sea bed. Typically, a bathymetry is been measured and afterwards described by a finite set of measured data. Measuring at different time steps leads to a time dependent bathymetric model. To obtain a continuous surface, the measured data has to be interpolated by some interpolation method. Unlike the explicitly given interpolation methods, the presented time dependent bathymetric model using an ANN trains the approximated surface in space and time in an implicit way. The ANN is trained by topographic measured data, which consists of the location (x,y) and time t. In other words the ANN is trained to reproduce the mapping h = f(x,y,t) and afterwards it is able to approximate the topographic height for a given location and date. In a further step, this model is extended to take meteorological parameters into account. This leads to a model of more predictive character.
Numerical simulations in the general field of civil engineering are common for the design process of structures and/or the assessment of existing buildings. The behaviour of these structures is analytically unknown and is approximated with numerical simulation methods like the Finite Element Method (FEM). Therefore the real structure is transferred into a global model (GM, e.g. concrete bridge) with a wide range of sub models (partial models PM, e.g. material modelling, creep). These partial models are coupled together to predict the behaviour of the observed structure (GM) under different conditions. The engineer needs to decide which models are suitable for computing realistically and efficiently the physical processes determining the structural behaviour. Theoretical knowledge along with the experience from prior design processes will influence this model selection decision. It is thus often a qualitative selection of different models. The goal of this paper is to present a quantitative evaluation of the global model quality according to the simulation of a bridge subject to direct loading (dead load, traffic) and indirect loading (temperature), which induce restraint effects. The model quality can be separately investigated for each partial model and also for the coupled partial models in a global structural model. Probabilistic simulations are necessary for the evaluation of these model qualities by using Uncertainty and Sensitivity Analysis. The method is applied to the simulation of a semi-integral concrete bridge with a monolithic connection between the superstructure and the piers, and elastomeric bearings at the abutments. The results show that the evaluation of global model quality is strongly dependent on the sensitivity of the considered partial models and their related quantitative prediction quality. This method is not only a relative comparison between different models, but also a quantitative representation of model quality using probabilistic simulation methods, which can support the process of model selection for numerical simulations in research and practice.