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In this thesis, a computational framework for microstructural modelling of transverse behaviour of heterogeneous materials is presented. The context of this research is part of the broad and active field of Computational Micromechanics,…
Electronic structure simulation (ESS) has been used for decades to provide quantitative scientific insights on an atomistic scale, enabling advances in chemistry, biology, and materials science, among other disciplines. Following standard…
Developing complex engineered systems (CES) poses significant challenges for engineers, managers, designers, and businesspeople alike due to the inherent complexity of the systems and contexts involved. Furthermore, experts have expressed…
Depending on the type of Micro-Electro-Mechanical System (MEMS), packaging costs are contributing up to 80% of the total device cost. Each MEMS device category, its function and operational environment will individually dictate the…
Accurate prediction of molecular properties in complex chemical systems is crucial for accelerating material discovery and chemical innovation. However, current computational methods often struggle to capture the intricate compositional…
This study aims at finding a method for constructing molecular dynamics like models using the formalism of cellular automata for fast simulation of fluid dynamic systems (including compressible phenomena). In as much as the results…
Discrete-time modeling of acoustic, mechanical and electrical systems is a prominent topic in the musical signal processing literature. Such models are mostly derived by discretizing a mathematical model, given in terms of ordinary or…
Computational molecular design -- the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches, has been widely applied to create valuable new molecular entities, from small molecule…
Current developments of high-speed magnetic levitation technology using the principle of the electromagnet suspension (EMS) focus on reaching vehicle speeds of more than 600 km/h. With increasing vehicle speeds, however, updated control…
Computationally expensive simulators, implementing mathematical models in computer codes, are commonly approximated using statistical emulators. We develop and assess novel emulation methods for systems best modelled via a chain, series or…
Dynamical systems that evolve continuously over time are ubiquitous throughout science and engineering. Machine learning (ML) provides data-driven approaches to model and predict the dynamics of such systems. A core issue with this approach…
In the modern world, we are permanently using, leveraging, interacting with, and relying upon systems of ever higher sophistication, ranging from our cars, recommender systems in e-commerce, and networks when we go online, to integrated…
In this paper, we discuss the problem of the software engineering of a class of business spreadsheet models. A methodology for structured software development is proposed, which is based on structured analysis of data, represented as…
Machine learning (ML) is a revolutionary technology with demonstrable applications across multiple disciplines. Within the Earth science community, ML has been most visible for weather forecasting, producing forecasts that rival modern…
Discrete element modelling (DEM) is one of the most efficient computational approaches to the fracture processes of heterogeneous materials on mesoscopic scales. From the dynamics of single crack propagation through the statistics of crack…
Innovation in synthetic biology often still depends on large-scale experimental trial-and-error, domain expertise, and ingenuity. The application of rational design engineering methods promise to make this more efficient, faster, cheaper…
The availability of precise and accurate simulation is a limiting factor for interpreting and forecasting data in many fields of science and engineering. Often, one or more distinct simulation software applications are developed, each with…
Model-based experimental design is attracting increasing attention in chemical process engineering. Typically, an iterative procedure is pursued: an approximate model is devised, prescribed experiments are then performed and the resulting…
Mechanical metamaterials leverage geometric design to achieve unconventional properties, such as high strength at low density, efficient wave guiding, and complex shape morphing. The ability to control shape changes builds on the complex…
The construction of business process models has become an important requisite in the analysis and optimization of processes. The success of the analysis and optimization efforts heavily depends on the quality of the models. Therefore, a…