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Vibrational spectroscopy is a fundamental tool to investigate local atomic arrangements and the effect of the environment, provided that the spectral features can be correctly assigned. This can be challenging in experiments and simulations when double pea ...
Various aspects of the built environment have important effects on ecology. Providing suitable metrics for the built forms so as to quantify and model their internal relations and external ecological footprints, however, remains a challenge. Here we provid ...
With an increase of computational capabilities, ab initio molecular dynamics becomes the natural choice for exploring the nuclear dynamics of solids. As based on classical mechanics, the validity of this approach is, in-principle, limited to the high-T reg ...
We present a multimodel simulation approach, targeted at understanding the behaviour of comminution and the effect of grinding aids in industrial cement mills. On the atomistic scale, we use molecular dynamics (MD) simulations with validated force field mo ...
The regular hexagonal array morphology of facets (ommatidia) in the Drosophila compound eye is accomplished by regulation of cell differentiation and planar cell polarity during development. Mutations in certain genes disrupt regulation, causing a breakdow ...
Thermodynamic irreversibility can be imposed on empirical material behaviour by using an appropriate algorithm which takes the path-dependence of the degradation process into account. This new algorithm, Algorithmically Imposed Mechanics (AIM), for algorit ...
This thesis addresses the problem of a statistical description of the transport of sediment as bed load. It highlights the role of fluctuations arising during the transport process, and their impact on macroscopic averages. The results presented here are b ...
The computational prediction of crystal structures has emerged as an useful alternative to expensive and often cumbersome experiments. We propose an approach to the prediction of crystal structures and polymorphism based on reproducing the crystallization ...
Systems out of equilibrium exhibit a net production of entropy. We study the dynamics of a stochastic system represented by a Master equation (ME) that can be modeled by a Fokker-Planck equation in a coarse-grained, mesoscopic description. We show that the ...
We present a methodology for calibrating the thermoelastic properties of constituent tows in a woven C/SiC composite using a combination of experimental measurements and finite element simulations of strain distributions that arise upon heating. Because of ...
