Efficient Approaches to Modelling and Characterizing the Self-Organization of Nanomaterials

Language
en
Document Type
Doctoral Thesis
Issue Date
2016-05-06
Issue Year
2016
Authors
Duchstein, Patrick
Editor
Abstract

The design of innovative materials poses an ongoing challenge to researchers around the world. Nowadays, many disciplines are involved in this process: engineering, physics, chemistry, biology, and computer science, amongst others.

Looking back to the beginning of materials research, in the early eighteenth century, chemists started to classify materials according to their origin. They introduced three different kingdoms: vegetables/plants, animals, and minerals. More criteria were applied to further subdivide these classes into a full taxonomy, such as the mode of extraction and preparation, and what it could be applied for.

Apart from the manifold of forms and structures in the inanimate world, in living nature, evolution has created a rich pool of specialized materials. These include functional tissue, serving specific purposes: spider silk is strong but preserves a high elasticity whilst being adhesive to insects; the cornea refracts light whilst being able to bend to focus on objects at varying distances; horn features specific shapes and surfaces, being stiff enough to endure fights in the animal kingdom; bone and teeth are even harder than horn, but nevertheless not too brittle. Besides a very high availability of the resources required for their synthesis, many of these materials feature built-in repair mechanisms.

The appealing properties of biomaterials serve as inspiration for man-made materials. The use of bio-inspired processes and systems for engineering purposes is called biomimetics, or bionics. Naturally, the biological systems have to be well-understood to serve as template for the industry.

The present work aims to establish a new level of understanding of solid materials, their principles of self-organization, along with their intrinsic physicochemical properties. Within chapter 1, a short introduction to the topics and systems under investigation will be given, with references to works published in the respective field by the author. Chapter 2 deals with a novel method of quantitatively and qualitatively analyzing atomistic structures, and applications for rationalizing the evolution of forming crystal nuclei. In chapter 3, we shift to composite materials, and provide insights into two different model systems of high complexity. Chapter 4 describes the modelling of a functionalized ZnO nanoparticle, and methods of analyzing its stabilization in solution. Finally, a summary of the results and gained insights, along with an outlook on future perspectives, is given in chapter 5.

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