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Protein folding cooperativity is defined by the nature of the finite-size thermodynamic transition exhibited upon folding: two-state transitions show a free energy barrier between the folded and unfolded ensembles, while downhill folding is…
We study an intrinsic curvature model defined on fixed-connectivity triangulated lattices enclosing a spherical core by using the canonical Monte Carlo simulation technique. We find that the model undergoes a discontinuous transition of…
Dynamic rupture propagation along an interface between two different elastic solids under shear dominated loading is studied numerically by a 2-D lattice particle model (LPM). The configuration of the lattice particle model consists of two…
By means of sophisticated Monte Carlo methods, we investigate the conformational phase diagram of a simple model for flexible polymers with explicit thickness. The thickness constraint, which is introduced geometrically via the global…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…
Bound states of two interacting particles moving on a lattice can exhibit remarkable features that are not captured by the underlying single-particle picture. Inspired by this phenomenon, we introduce a novel framework by which genuine…
Using molecular dynamic simulations we study a system of particles interacting through a continuous core-softened potentials consisting of a hard core, a shoulder at closest distances and an attractive well at further distance. We obtain…
In the first part of the thesis we consider the constraints of causality and unitarity for particles interacting via strictly finite-range interactions. We generalize Wigner's causality bound to the case of non-vanishing partial-wave…
The phase behavior of colloidal particles embedded in a binary fluid is influenced by wetting layers surrounding each particle. The free energy of the fluid film depends on its morphology, i.e., on size, shape and connectivity. Under rather…
Complex colloidal fluids, such as emulsions stabilized by complex shaped particles, play an important role in many industrial applications. However, understanding their physics requires a study at sufficiently large length scales while…
Two-dimensional Rydberg atoms are modeled at low temperatures by means of the classical Monte Carlo method. The Coulomb repulsion of charged ions competing with the repulsive van der Waals long-range tail is modeled by a number of…
The static and dynamic properties of a Cosserat-type lattice interface of finite thickness are studied, so that both displacements and rotational degrees of freedom are taken into account. The model allows considering interfaces with a…
At sufficiently low temperatures and high densities, repulsive spherical particles in two-dimensions (2d) form close-packed structures with six-fold symmetry. By contrast, when the interparticle interaction has an attractive anisotropic…
Nano- to micro-sized particles with differently charged surface areas exhibit complex interaction patterns, characterized by both opposite-charge attraction and like-charge repulsion. While several successful models have been proposed in…
In this article we calculate the surface phase diagram of a two-dimensional hard-rod fluid confined between two hard lines. In a first stage we study the semi-infinite system consisting of an isotropic fluid in contact with a single hard…
We use high order linked cluster series to investigate the hard core boson model on the triangular lattice, at zero temperature. Our expansions, in powers of the hopping parameter $t$, probe the spatially ordered `solid' phase and the…
The dynamics of phase-separated interfaces shape the behavior of both passive and active condensates. While surface tension in equilibrium systems minimizes interface length, non-equilibrium fluxes can destabilize flat or constantly curved…
We present a computer simulation study on crystal nucleation and growth in supersaturated suspensions of mono-disperse hard spheres induced by a triangular lattice substrate. The main result is that compressed substrates are wet by the…
Despite its importance in atmospheric science, much remains unknown about the microscopic mechanism of heterogeneous ice nucleation. In this work, we perform hybrid Monte Carlo simulations of the heterogeneous nucleation of ice on a range…
The formation of correlated structures is of importance in many diverse contexts such as strongly coupled plasmas, soft matter, and even biological mediums. In all these contexts the dynamics are mainly governed by electrostatic…