Related papers: Phase Separation in Peptide Aggregation Processes …
We consider a system of particles interacting via a screened Newtonian potential and study phase transitions between homogeneous and inhomogeneous states in the microcanonical and canonical ensembles. Like for other systems with long-range…
In order to understand the nuclei which develop during the course of protein folding and unfolding, we examine phase segregation of a single heteropolymer chain which occurs in equilibrium. These segregated conformations are characterized…
In his pioneering work on negative specific heat, Walter Thirring in\-tro\-duced a model that is solvable in the microcanonical ensemble. Here, we give a complete description of the phase-diagram of this model in both the microcanonical and…
Dipolar fluids are known to exhibit complex self-assembly at low temperatures, yet a compact thermodynamic description of their aggregate statistics has remained elusive. Using molecular dynamics simulations of Stockmayer particles with a…
Compared to pure fluids, binary mixtures display a very diverse phase behavior, which depends sensitively on the parameters of the microscopic potential. Here we investigate the phase diagrams of simple model mixtures by use of a…
The identification and classification of phases in small systems, e.g. nuclei, social and financial networks, clusters, and biological systems, where the traditional definitions of phase transitions are not applicable, is important to…
We study a homopolymer model of a protein chain, where each monomer carries a dipole moment. To mimic the geometry of the peptidic bond, these dipoles are constrained to be locally perpendicular to the chain. The tensorial character of the…
We have used a toy model to study the behaviour of confined binary systems in 2$D$ and compare it with previously known result in 3$D$. In the case of 2$D$, in which canonical distribution exists only above a critical temperature, we…
A mesoscopic coarse-grain model for computationally-efficient simulations of biomembranes is presented. It combines molecular dynamics simulations for the lipids, modeled as elastic chains of beads, with multiparticle collision dynamics for…
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
A mesoscopic grain-envelope model applying a phase-field front-propagation method is developed to simulate grain growth under additive manufacturing process conditions. The envelope represents the outer surface of dendritic grains through a…
A simulation model is presented, comprising elastic spheres with a short range attraction. Besides conservative forces, radial- and shear friction, and radial noise are added. The model can be used to simulate colloids, granular solids and…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
Conformational phases of a semiflexible off-lattice homopolymer model near an attractive substrate are investigated by means of multicanonical computer simulations. In our polymer-substrate model, nonbonded pairs of monomers as well as…
The thermodynamical properties of a generalized Dicke model are calculated and related with the critical properties of its energy spectrum, namely the quantum phase transitions (QPT) and excited state quantum phase transitions (ESQPT). The…
The folding vs. adsorption behaviour of a coarse-grained off-lattice protein model near an attractive surface is presented within the frame of a Multicanonical Monte Carlo simulations. In the polymer-surface model, the Lennard-Jones…
Materials with nanoscale phase separation are considered. These materials are formed by a mixture of several phases, so that inside one phase there exist nanosize inclusions of other phases, with random shapes and random spatial locations.…
Segregation of different cell types is a crucial process for the pattern formation in tissues, in particular during embryogenesis. Since the involved cell interactions are complex and difficult to measure individually in experiments,…
General conditions for the occurrence of mesoscopic phase fluctuations in condensed matter are considered. The description of different thermodynamic phases, which coexist as a mixture of mesoscopically separated regions, is based on the…
We present a thermodynamically consistent mesoscopic model of protein adsorption at liquid-solid interfaces. First describing the equilibrium state under varying protein concentration of the solution and binding conditions, we predict a…