A global search algorithm for phase transition pathways in computer-aided nano-design

One of the most important design issues for phase change materials is to engineer the phase transition process. The challenge of accurately predicting a phase transition is estimating the true value of transition rate, which is determined by the saddle point with the minimum energy barrier between stable states on the potential energy surface (PES). In this thesis, a new algorithm for searching the minimum energy path (MEP) is presented. The new algorithm is able to locate both the saddle point and local minima simultaneously. Therefore no prior knowledge of the precise positions for the reactant and product on the PES is needed. Unlike existing pathway search methods, the algorithm is able to search multiple transition paths on the PES simultaneously, which gives us a more comprehensive view of the energy landscape than searching individual ones. In this method, a Bézier curve is used to represent each transition path. During the searching process, the reactant and product states are located by minimizing the two end control points of the curve, while the shape of the transition pathway is refined by moving the intermediate control points of the curve in the conjugate directions. A curve subdivision scheme is developed so that multiple transitions paths can be located. The algorithm is demonstrated by examples of LEPS potential, LEPS plus harmonic oscillator potential, and PESs defined by Rastrigin function and Schwefel function.M.S

Two accelerated isogeometric boundary element method formulations: fast multipole method and hierarchical matrices method

This work presents two fast isogeometric formulations of the Boundary Element Method (BEM) applied to heat conduction problems, one accelerated by Fast Multipole Method (FMM) and other by Hierarchical Matrices. The Fast Multipole Method uses complex variables and expansion of fundamental solutions into Laurant series, while the Hierarchical Matrices are created by low rank CUR approximations from the k−Means clustering technique for geometric sampling. Both use Non-Uniform Rational B-Splines (NURBS) as shape functions. To reduce computational cost and facilitate implementation, NURBS are decomposed into Bézier curves, making the isogeometric formulation very similar to the conventional BEM. A description of the hierarchical structure of the data and the implemented algorithms are presented. Validation is performed by comparing the results of the proposed formulations with those of the conventional BEM formulation. The computational cost of both formulations is analyzed showing the advantages of the proposed formulations for large scale problems

B-Spline based uncertainty quantification for stochastic analysis

The consideration of uncertainties has become inevitable in state-of-the-art science and technology. Research in the field of uncertainty quantification has gained much importance in the last decades. The main focus of scientists is the identification of uncertain sources, the determination and hierarchization of uncertainties, and the investigation of their influences on system responses. Polynomial chaos expansion, among others, is suitable for this purpose, and has asserted itself as a versatile and powerful tool in various applications. In the last years, its combination with any kind of dimension reduction methods has been intensively pursued, providing support for the processing of high-dimensional input variables up to now. Indeed, this is also referred to as the curse of dimensionality and its abolishment would be considered as a milestone in uncertainty quantification. At this point, the present thesis starts and investigates spline spaces, as a natural extension of polynomials, in the field of uncertainty quantification. The newly developed method 'spline chaos', aims to employ the more complex, but thereby more flexible, structure of splines to counter harder real-world applications where polynomial chaos fails. Ordinarily, the bases of polynomial chaos expansions are orthogonal polynomials, which are replaced by B-spline basis functions in this work. Convergence of the new method is proved and emphasized by numerical examples, which are extended to an accuracy analysis with multi-dimensional input. Moreover, by solving several stochastic differential equations, it is shown that the spline chaos is a generalization of multi-element Legendre chaos and superior to it. Finally, the spline chaos accounts for solving partial differential equations and results in a stochastic Galerkin isogeometric analysis that contributes to the efficient uncertainty quantification of elliptic partial differential equations. A general framework in combination with an a priori error estimation of the expected solution is provided

The Effect of Malaysia General Election on Financial Network: An Evidence from Shariah-Compliant Stocks on Bursa Malaysia

Instead of focusing the volatility of the market, the market participants should consider on how the general election affects the correlation between the stocks during 14th general election Malaysia. The 14th general election of Malaysia was held on 9th May 2018. This event has a great impact towards the stocks listed on Bursa Malaysia. Thus, this study investigates the effect of 14th general election Malaysia towards the correlation between stock in Bursa Malaysia specifically the shariah-compliant stock. In addition, this paper examines the changes in terms of network topology for the duration, sixth months before and after the general election. The minimum spanning tree was used to visualize the correlation between the stocks. Also, the centrality measure, namely degree, closeness and betweenness were computed to identify if any changes of stocks that plays a crucial role in the network for the duration of before and after 14th general election Malaysia

Integrated structural analysis using isogeometric finite element methods

The gradual digitization in the architecture, engineering, and construction industry over the past fifty years led to an extremely heterogeneous software environment, which today is embodied by the multitude of different digital tools and proprietary data formats used by the many specialists contributing to the design process in a construction project. Though these projects become increasingly complex, the demands on financial efficiency and the completion within a tight schedule grow at the same time. The digital collaboration of project partners has been identified as one key issue in successfully dealing with these challenges. Yet currently, the numerous software applications and their respective individual views on the design process severely impede that collaboration. An approach to establish a unified basis for the digital collaboration, regardless of the existing software heterogeneity, is a comprehensive digital building model contributed to by all projects partners. This type of data management known as building information modeling (BIM) has many benefits, yet its adoption is associated with many difficulties and thus, proceeds only slowly. One aspect in the field of conflicting requirements on such a digital model is the cooperation of architects and structural engineers. Traditionally, these two disciplines use different abstractions of reality for their models that in consequence lead to incompatible digital representations thereof. The onset of isogeometric analysis (IGA) promised to ease the discrepancy in design and analysis model representations. Yet, that initial focus quickly shifted towards using these methods as a more powerful basis for numerical simulations. Furthermore, the isogeometric representation alone is not capable of solving the model abstraction problem. It is thus the intention of this work to contribute to an improved digital collaboration of architects and engineers by exploring an integrated analysis approach on the basis of an unified digital model and solid geometry expressed by splines. In the course of this work, an analysis framework is developed that utilizes such models to automatically conduct numerical simulations commonly required in construction projects. In essence, this allows to retrieve structural analysis results from BIM models in a fast and simple manner, thereby facilitating rapid design iterations and profound design feedback. The BIM implementation Industry Foundation Classes (IFC) is reviewed with regard to its capabilities of representing the unified model. The current IFC schema strongly supports the use of redundant model data, a major pitfall in digital collaboration. Additionally, it does not allow to describe the geometry by volumetric splines. As the pursued approach builds upon a unique model for both, architectural and structural design, and furthermore requires solid geometry, necessary schema modifications are suggested. Structural entities are modeled by volumetric NURBS patches, each of which constitutes an individual subdomain that, with regard to the analysis, is incompatible with the remaining full model. The resulting consequences for numerical simulation are elaborated in this work. The individual subdomains have to be weakly coupled, for which the mortar method is used. Different approaches to discretize the interface traction fields are implemented and their respective impact on the analysis results is evaluated. All necessary coupling conditions are automatically derived from the related geometry model. The weak coupling procedure leads to a linear system of equations in saddle point form, which, owed to the volumetric modeling, is large in size and, the associated coefficient matrix has, due to the use of higher degree basis functions, a high bandwidth. The peculiarities of the system require adapted solution methods that generally cause higher numerical costs than the standard procedures for symmetric, positive-definite systems do. Different methods to solve the specific system are investigated and an efficient parallel algorithm is finally proposed. When the structural analysis model is derived from the unified model in the BIM data, it does in general initially not meet the requirements on the discretization that are necessary to obtain sufficiently accurate analysis results. The consequently necessary patch refinements must be controlled automatically to allowfor an entirely automatic analysis procedure. For that purpose, an empirical refinement scheme based on the geometrical and possibly mechanical properties of the specific entities is proposed. The level of refinement may be selectively manipulated by the structural engineer in charge. Furthermore, a Zienkiewicz-Zhu type error estimator is adapted for the use with isogeometric analysis results. It is shown that also this estimator can be used to steer an adaptive refinement procedure

Conceptual multidisciplinary design via a multi-objective multi-fidelity optimisation method.

Air travel demand and the associated fuel emissions are expected to keep increasing in the following decades, forcing the aerospace industry to find ways to revolutionise the design process to achieve step-like performance improvements and emission reduction goals. A promising approach towards that goal is multidisciplinary design. To maximise the benefits, interdisciplinary synergies have to be investigated early in the design process. Efficient multidisciplinary optimisation tools are required to reliably identify a set of promising design directions to support engineering decision making towards the new generation of aircraft. To support these needs, a novel optimisation methodology is proposed aiming in exploiting multidisciplinary trends in the conceptual stage, exploring the design space and providing a pareto set of optimum configurations in the minimum cost possible. This is achieved by a combination of the expected improvement surrogate based optimisation plan, a novel Kriging modification to allow the use of multi-fidelity tools and a multi-objective sub-optimisation process infill formulation implemented within an multidisciplinary design optimisation architecture. A series of analytical test cases were initially used to develop the methodology and examine its performance under a set of criteria like global optimality, computational efficiency and dimensionality scaling. These were followed by two industrially relevant aerodynamic design cases, the RAE2822 transonic airfoil and the GARTEUR high lift configuration, investigating the effect of the constraint handling methods and the low fidelity tool. The cost reductions and exploration characteristics achieved by the method were quantified in realistic unconstrained, constrained and multi-objective problems. Finally, an aerostructural optimisation study of the NASA Common Research Model was used as a representative of a complex multidisciplinary design problem. The results demonstrate the framework’s capabilities in industrial problems, showing improved results and design space exploration but with lower costs than similarly oriented methods. The effect of the multidisciplinary architecture was also examined

System- and Data-Driven Methods and Algorithms

An increasing complexity of models used to predict real-world systems leads to the need for algorithms to replace complex models with far simpler ones, while preserving the accuracy of the predictions. This two-volume handbook covers methods as well as applications. This first volume focuses on real-time control theory, data assimilation, real-time visualization, high-dimensional state spaces and interaction of different reduction techniques

Polynomials

Polynomial and its applications are well known for their proven properties and excellent applicability in interdisciplinary fields of science. Until now, research on polynomial and its applications has been done in mathematics, applied mathematics, and sciences. This book is based on recent results in all areas related to polynomial and its applications. This book provides an overview of the current research in the field of polynomials and its applications. The following papers have been published in this volume: ‘A Parametric Kind of the Degenerate Fubini Numbers and Polynomials’; ‘On 2-Variables Konhauser Matrix Polynomials and Their Fractional Integrals’; ‘Fractional Supersymmetric Hermite Polynomials’; ‘Rational Approximation for Solving an Implicitly Given Colebrook Flow Friction Equation’; ‘Iterating the Sum of Möbius Divisor Function and Euler Totient Function’; ‘Differential Equations Arising from the Generating Function of the (r, β)-Bell Polynomials and Distribution of Zeros of Equations’; ‘Truncated Fubini Polynomials’; ‘On Positive Quadratic Hyponormality of a Unilateral Weighted Shift with Recursively Generated by Five Weights’; ‘Ground State Solutions for Fractional Choquard Equations with Potential Vanishing at Infinity’; ‘Some Identities on Degenerate Bernstein and Degenerate Euler Polynomials’; ‘Some Identities Involving Hermite Kampé de Fériet Polynomials Arising from Differential Equations and Location of Their Zeros.