Related papers: A soft ellipsoid potential for biaxial molecules :…
Smooth model potentials with parameters selected to reproduce the spectrum of one-electron atoms are used to approximate the singular Coulomb potential. Even when the potentials do not mimic the Coulomb singularity, much of the spectrum is…
We study the influence of fluctuations in molecular shape on the stability of the biaxial nematic phase by generalizing the mean field model of Mulder and Ruijgrok [Physica A {\bf 113}, 145 (1982)]. We limit ourselves to the case when the…
We have calculated the phase diagrams of one--component fluids made of five types of biaxial particles differing in their cross sections. The orientation of the principal particle axis is fixed in space, while the second axis is allowed to…
The design of complex materials and the formation of specific patterns often arise from the properties of the individual building blocks. In this respect, colloidal systems offer a unique opportunity because nowadays they can be synthesized…
We use numerical simulations to study the phase behavior of a system of purely repulsive soft dumbbells as a function of size ratio of the two components and their relative degree of deformability. We find a plethora of different phases…
Thermotropic biaxial nematic phases seem to be rare, but biaxial smectic A phases less so. Here we use molecular field theory to study a simple two-parameter model, with one parameter promoting a biaxial phase and the second promoting…
The minimal ingredient to generate a biaxial liquid crystalline ordering is usually considered to be the strongly biaxial interactions breaking the cylindrical symmetry of the uniaxial molecules. Although there is no fundamental reason to…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
Monte Carlo simulations are performed for hard ellipsoids for a number of values of its semi-axes in the range $c/a \in \{0.1,10\}$. The isotropic phase results are compared to the Vega equation of state [Mol. Phys. {\bf 92} (1997)…
An isotropic interaction potential for classical particles is devised in such a way that the crystalline ground state of the system changes discontinuously when some parameter of the potential is varied. Using this potential we model…
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…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
We construct stable axially symmetric models of elliptical galaxies. The particle density on phase space for these models depends monotonically on the particle energy and on the third component of the angular momentum. They are obtained as…
We discuss a class of models for particulate gels in which the particle contacts are described by an effective interaction combining a two-body attraction and a three-body angular repulsion. Using molecular dynamics, we show how varying the…
We study the electrostatic potential of a molecular wire bridging two metallic electrodes in the limit of weak contacts. With the use of a tight-binding model including a fully three-dimensional treatment of the electrostatics of the…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
In this paper, we present a 2D numerical model developed to simulate the dynamics of soft, deformable particles. To accommodate significant particle deformations, the particle surface is represented as a narrow shell composed of mass points…
We present a scaled particle density functional study of two-dimensional binary mixtures of hard convex particles with one or both species being ellipses. In particular, we divide our study into two parts. The first part is devoted to the…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
We investigate the phase behaviour of a two-dimensional colloidal model system of ultra-soft particles on a substrate which varies periodically along one spatial direction. Our calculations are based on mean-field density functional theory…