Related papers: A microscopic approach to crystallization: challen…
Droplets are essential for spatially controlling biomolecules in cells. To work properly, cells need to control the emergence and morphology of droplets. On the one hand, driven chemical reactions can affect droplets profoundly. For…
Nuclear density functional theory (DFT) is the tool of choice in describing properties of complex nuclei and intricate phases of bulk nucleonic matter. It is a microscopic approach based on an energy density functional representing the…
One of most intriguing problems of heterogeneous crystal nucleation in droplets is its strong enhancement in the contact mode (when the foreign particle is presumably in some kind of contact with the droplet surface) compared to the…
It is shown that differences observed between the ionization potentials of the molecular-doped metallic clusters and those corresponding to the bare metallic ones can be explained by a two-step approach of the classical Liquid Drop Model.…
We generalize, and then use, a recently introduced formalism to study thermal fluctuations of atomic displacements in several two and three dimensional crystals. We study both close packed as well as open crystals with multi atom bases.…
We investigate the energetics of droplets sourced by the thermal fluctuations in a system undergoing a first-order transition. In particular, we confine our studies to two dimensions with explicit calulations in the plane and on the sphere.…
Patterns are quotidian in nature. Distinct multiscale patterns are generally a consequence of nonequilibrium dynamical processes associated with mechanical or hydrodynamic instabilities. In this thesis, I report experimental investigations…
Many molecular "quantum" theories, like "quantum chemistry", conceal that they are actually quantum-classical approaches---they treat one set of molecular degrees of freedom classically while the remaining degrees of freedom follow the laws…
We use computer simulation to study crystal-forming model proteins equipped with interactions that are both orientationally specific and nonspecific. Distinct dynamical pathways of crystal formation can be selected by tuning the strengths…
A geometrical analysis of the stability of nuclei against deformations is presented. In particular, we use Catastrophe Theory to illustrate discontinuous changes in the behavior of nuclei with respect to deformations as one moves in the N -…
In simulation studies of crystallisation, the size of the largest crystalline nucleus is often used as a reaction coordinate to monitor the progress of the nucleation process. Here, we investigate, for the case of homogeneous ice…
We report simulations on the homogeneous liquid-fcc nucleation of charged colloids for both low and high contact energy values. As a precursor for crystal formation, we observe increased local order at the position where the crystal will…
Droplet coalescence is essential in a host of biological and industrial processes, involving complex systems as diverse as cellular aggregates, colloidal suspensions, and polymeric liquids. Classical solutions for the time evolution of…
We calculate the power spectrum of density fluctuations in the statistical non-equilibrium field theory for classical, microscopic degrees of freedom to first order in the interaction potential. We specialise our result to cosmology by…
We investigate a phase-field-crystal model for homogeneous nucleation. Instead of solving the time evolution of a density field towards equilibrium we use a String Method to identify saddle points in phase space. The saddle points allow to…
Nucleation and growth of solids from solutions impacts many natural processes and are fundamental to applications in materials engineering and medicine. For a crystalline solid, the nucleus is a nanoscale cluster of ordered atoms, which…
The formation of crystals has proven to be one of the most challenging phase transformations to quantitatively model - let alone to actually understand - be it by means of the latest experimental technique or the full arsenal of enhanced…
Molecular crystal structure prediction represents a grand challenge in computational chemistry due to large sizes of constituent molecules and complex intra- and intermolecular interactions. While generative modeling has revolutionized…
The appearance of nuclear clusters in stellar matter at densities below nuclear saturation is an important feature in the modeling of the equation of state for astrophysical applications. There are different theoretical concepts to describe…
For the first time we apply the methodologies of nonlinear analysis to investigate atomic matter. We use these methods in the analysis of Atomic Weights and of Mass Number of atomic nuclei. Using the AutoCorrelation Function and Mutual…