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The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the ab initio calculation and applying the quantum mechanical non-equilibrium Green’s function approach. Specially, there are two main findings from our calculation: (1) the thermal conductivity can reach a high value of 310 Wm−1 K−1 in a 100 nm polyethylene chain at room temperature and the thermal conductivity increases with the length of the chain; (2) the Young’s modulus in the polyethylene chain is as high as 374.5 GPa, and the polyethylene chain can sustain 32.85%±0.05% (ultimate) strain before undergoing structural phase transition into gaseous ethylene.
This paper presents a novel numerical procedure based on the framework of isogeometric analysis for static, free vibration, and buckling analysis of laminated composite plates using the first-order shear deformation theory. The isogeometric approach utilizes non-uniform rational B-splines to implement for the quadratic, cubic, and quartic elements. Shear locking problem still exists in the stiffness formulation, and hence, it can be significantly alleviated by a stabilization technique. Several numerical examples are presented to show the performance of the method, and the results obtained are compared with other available ones.
We perform both classical molecular dynamics simulations and beam model calculations to investigate the Young's modulus of kinked silicon nanowires (KSiNWs). The Young's modulus is found to be highly sensitive to the arm length of the kink and is essentially inversely proportional to the arm length. The mechanism underlying the size dependence is found to be the interplay between the kink angle potential and the arm length potential, where we obtain an analytic relationship between the Young's modulus and the arm length of the KSiNW. Our results provide insight into the application of this novel building block in nanomechanical devices.
A phantom-node method is developed for three-node shell elements to describe cracks. This method can treat arbitrary cracks independently of the mesh. The crack may cut elements completely or partially. Elements are overlapped on the position of the crack, and they are partially integrated to implement the discontinuous displacement across the crack. To consider the element containing a crack tip, a new kinematical relation between the overlapped elements is developed. There is no enrichment function for the discontinuous displacement field. Several numerical examples are presented to illustrate the proposed method.
Turbomachinery plays an important role in many cases of energy generation or conversion. Therefore, turbomachinery is a promising approaching point for optimization in order to increase the efficiency of energy use. In recent years, the use of automated optimization strategies in combination with numerical simulation has become increasingly popular in many fields of engineering. The complex interactions between fluid and solid mechanics encountered in turbomachines on the one hand and the high computational expense needed to calculate the performance on the other hand, have, however, prevented a widespread use of these techniques in this field of engineering. The objective of this work was the development of a strategy for efficient metamodel based optimization of centrifugal compressor impellers. In this context, the main focus is the reduction of the required numerical expense. The central idea followed in this research was the incorporation of preliminary information acquired from low-fidelity computation methods and empirical correlations into the sampling process to identify promising regions of the parameter space. This information was then used to concentrate the numerically expensive high-fidelity computations of the fluid dynamic and structure mechanic performance of the impeller in these regions while still maintaining a good coverage of the whole parameter space. The development of the optimization strategy can be divided into three main tasks. Firstly, the available preliminary information had to be researched and rated. This research identified loss models based on one dimensional flow physics and empirical correlations as the best suited method to predict the aerodynamic performance. The loss models were calibrated using available performance data to obtain a high prediction quality. As no sufficiently exact models for the prediction of the mechanical loading of the impellercould be identified, a metamodel based on finite element computations was chosen for this estimation. The second task was the development of a sampling method which concentrates samples in regions of the parameter space where high quality designs are predicted by the preliminary information while maintaining a good overall coverage. As available methods like rejection sampling or Markov-chain Monte-Carlo methods did not meet the requirements in terms of sample distribution and input correlation, a new multi-fidelity sampling method called “Filtered Sampling“has been developed. The last task was the development of an automated computational workflow. This workflow encompasses geometry parametrization, geometry generation, grid generation and computation of the aerodynamic performance and the structure mechanic loading. Special emphasis was put into the development of a geometry parametrization strategy based on fluid mechanic considerations to prevent the generation of physically inexpedient designs. Finally, the optimization strategy, which utilizes the previously developed tools, was successfully employed to carry out three optimization tasks. The efficiency of the method was proven by the first and second testcase where an existing compressor design was optimized by the presented method. The results were comparable to optimizations which did not take preliminary information into account, while the required computational expense cloud be halved. In the third testcase, the method was applied to generate a new impeller design. In contrast to the previous examples, this optimization featuredlargervariationsoftheimpellerdesigns. Therefore, theapplicability of the method to parameter spaces with significantly varying designs could be proven, too.