Related papers: Smectic ordering of parallel hard spherocylinders:…
The past few years have seen many advances in our understanding of the dynamics of polymeric fluids. These include improvements on the successful reptation theory; an emerging molecular theory of semiflexible chain dynamics; and an…
We study structural phase transition of polymer-grafted colloidal particles by Monte Carlo simulations on hard spherical particles. The interaction potential, which has a weak repulsive step outside the hard core, was validated with use of…
The metriplectic formalism is useful for describing complete dynamical systems which conserve energy and produce entropy. This creates challenges for model reduction, as the elimination of high-frequency information will generally not…
We propose a Multi-Cell Monte Carlo algorithm, or (MC)^2, for predicting stable phases in chemically complex crystalline systems. Free atomic transfer among cells is achieved via the application of the lever rule, where an assigned molar…
Two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. For clusters of N < 81 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are…
A first-order liquid-liquid phase transition in high-pressure hydrogen between molecular and atomic fluid phases has been predicted in computer simulations using ab initio molecular dynamics approaches. However, experiments indicate that…
We consider the computational efficiency of Monte Carlo (MC) and Multilevel Monte Carlo (MLMC) methods applied to partial differential equations with random coefficients. These arise, for example, in groundwater flow modelling, where a…
In order to investigate the rheological properties of viscoelastic fluids by mesoscopic hydrodynamics methods, we develop a multi-particle collision dynamics (MPC) model for a fluid of harmonic dumbbells. The algorithm consists of…
Computer simulations of simple model systems for liquid crystals are briefly reviewed, with special emphasis on systems of ellipsoids. First, we give an overview over some of the most commonly studied systems (ellipsoids, Gay-Berne…
The effect of short chain grafting on the liquid crystalline (LC) ordering of nano-crystals is investigated using molecular dynamics simulations of a coarse-grained grafted nano-rod model. Monodisperse nano-rods, with aspect ratios typical…
A new Markov Chain Monte Carlo method for simulating the dynamics of molecular systems characterized by hard-core interactions is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is…
We employ the recently introduced generalized microcanonical inflection point method for the statistical analysis of phase transitions in flexible and semiflexible polymers and study the impact of the bending stiffness upon the character…
We study the stability of inhomogeneous liquid crystalline states in systems of monodisperse, stiff, charged rods. By means of a bifurcation analysis applied to the Onsager free energy for charged rods in strongly nematic states, we…
A flux liquid can condense into a smectic crystal in a pure layered superconductor with the magnetic field oriented nearly parallel to the layers. Similar order can arise in low temperature $^4$He films with a highly anisotropic periodic…
Smoothed Dissipative Particle Dynamics (SDPD) is a mesoscopic particle method which allows to select the level of resolution at which a fluid is simulated. The numerical integration of its equations of motion still suffers from the lack of…
A coupled phase-field and hydrodynamic model is introduced to describe a two-phase, weakly compressible smectic (layered phase) in contact with an isotropic fluid of different density. A non-conserved smectic order parameter is coupled to a…
We have structurally characterized the liquid crystal phase that appears as an intermediate state when a dielectric nematic, having polar disorder of its molecular dipoles, transitions to the almost perfectly polar-ordered ferroelectric…
Finite-dimensional signatures of spinodal criticality are notoriously difficult to come by. The dynamical transition of glass-forming liquids, first described by mode-coupling theory, is a spinodal instability preempted by thermally…
Monte Carlo simulation provides a powerful tool for understanding and exploring thermodynamic phase equilibria in many-particle interacting systems. Among the most physically intuitive simulation methods is Gibbs ensemble Monte Carlo…
We implemented the replica exchange Monte Carlo technique to produce the equation of state of hard 1:5 aspect-ratio oblate ellipsoids for a wide density range. For this purpose, we considered the analytical approximation of the overlap…