Related papers: Enhanced initial protein adsorption on an engineer…
The work of this thesis comprises extensive Noncontact Atomic Force Microscopy (NC-AFM) characterization of clean metal-oxide (YSZ(100)/(111) and MgO(100)) and graphitic (HOPG) supports as templates for the novel, photochemically induced…
We present a computational study on the folding and aggregation of proteins in aqueous environment, as function of its concentration. We show how the increase of the concentration of individual protein species can induce a partial unfolding…
In this work, we perform a systematic computer simulation study of ice premelting, and explore the thickness and structure of quasi-liquid layers formed at the interface of ice with substrates of different hydrophilicity. Our study shows…
Polymer additives [like polyethylene oxide (PEO)] are widely used for smooth electrode deposition in aqueous zinc and a number of other battery systems currently investigated for energy storage applications. However, the precise mechanism…
As proteins typically have charges of around 10, they will interact strongly with charged surfaces. We calculate the electrostatic contribution to the interaction of crystals of protein with charged surfaces. The surfaces repel like-charged…
Zn metal battery has been considered a promising alternative energy storage technology in renewable energy storage and grid storage. It is well-known that the surface orientation of a Zn metal anode is vital to the reversibility of a Zn…
Hexagonal perovskites are an attractive group of materials due to their various polymorph phases and rich structure-property relationships. BaRuO3 (BRO) is a prototypical hexagonal perovskite, in which the electromagnetic properties are…
Atomistic simulations are performed to probe the anisotropic deformation in the compressions of face-centred-cubic metallic nanoparticles. In the elastic regime, the compressive load-depth behaviors can be characterized by the classical…
A nanoparticle (NP) immersed in biological media rapidly forms a corona of adsorbed proteins, which later controls the eventual fate of the particle and the route through which adverse outcomes may occur. The composition and timescale for…
Solid-state amorphization of crystalline copper nanolayers embedded in a Cu64Zr36 metallic glass is studied by molecular dynamics simulations for different orientations of the crystalline layer. We show that solid-state amorphization is…
A strong trend for quantum based technologies and applications follows the avenue of combining different platforms to exploit their complementary technological and functional advantages. Micro and nano-mechanical devices are particularly…
Nanoindentation is a powerful tool capable of providing fundamental insights of material elastic and plastic response at the nanoscale. Alloys at nanoscale are particularly interesting as the local heterogeneity and deformation mechanism…
The interaction between ammonia (NH$_3$) and (alumino)silicates is of fundamental and applied importance, yet the specifics of NH$_3$ adsorption on silicate surfaces remain largely unexplored, mainly because of experimental challenges…
Nanoparticles have become increasingly interesting for a wide range of applications, because in principle it is possible to tailor their properties by controlling size, shape and composition. One of these applications is heterogeneous…
Cu-Sn-Zn coatings have been widely used in industry for their unique properties, such as good conductivity, high corrosion resistance and excellent solderability. To further improve the mechanical performance of Cu-Sn-Zn coatings,…
Understanding how highly symmetric, robust, monodisperse protein cages self-assemble can have major applications in various areas of bio-nanotechnology, such as drug delivery, biomedical imaging and gene therapy. We develop a model to…
Phase-formation of surface alloying by spinodal decomposition has been studied for the first time at an electrified interface. For this aim Zn was electrodeposited on Au(111) from the ionic liquid AlCl3-MBIC (58:42) containing 1 mM Zn(II)…
Using first-principles calculations, we show that the magnetic properties of a two-dimensional antiferromagnetic transition-metal surface are modified on the atomic scale by the adsorption of small organic molecules. We consider benzene…
These lectures will address two questions. Is there a simple variational principle underlying the existence of secondary motifs in the native state of proteins? Is there a general approach which can qualitatively capture the salient…
Nanocrystalline bulk materials are desirable for many applications as they combine mechanical strength and specific electronic transport properties. Our bottom up approach starts with tailored nanoparticles. Compaction and thermal treatment…