相关论文: Revisiting the phase diagram of hard ellipsoids
In recent work we revisited the phase diagram of hard ellipsoids of revolution (spheroids) by means of replica exchange Monte Carlo simulations. This was done by setting random initial configurations, and allows to confirm the formation of…
We present a computer simulation study of the crystalline phases of hard ellipsoids of revolution. A previous study [Phys. Rev. E, \textbf{75}, 020402 (2007)] showed that for aspect ratios $a/b\ge 3$ the previously suggested stretched-fcc…
In this article we consider systems of parallel hard {\it superellipsoids}, which can be viewed as a possible interpolation between ellipsoids of revolution and cylinders. Superellipsoids are characterized by an aspect ratio and an exponent…
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…
We report the phase diagram of two-dimensional hard ellipses as obtained from replica exchange Monte Carlo simulations. The replica exchange is implemented by expanding the isobaric ensemble in pressure. The phase diagram shows four…
Using isobaric Monte Carlo simulations, we map out the entire phase diagram of a system of hard cylindrical particles of length $L$ and diameter $D$, using an improved algorithm to identify the overlap condition between two cylinders. Both…
We present a computer simulation study on the crystalline phases of hard ellipsoids of revolution. For aspect ratios greater than or equal to 3 the previously suggested stretched-fcc phase [D. Frenkel and B. M. Mulder, Mol. Phys. 55, 1171…
We investigate, using Monte Carlo simulations, the phase diagram of a system of hard rectangles of size $m\times mk$ on a square lattice when the aspect ratio $k$ is a non-integer. The existence of a disordered isotropic phase, a nematic…
The phase diagram of prolate and oblate particles in the restricted orientations approximation (Zwanzig model) is calculated. Transitions to different inhomogeneous phases (smectic, columnar, oriented, or plastic solid) are studied through…
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…
Using the classical density functional theory of freezing and Monte Carlo computer simulations, we explore the liquid-crystalline phase behavior of hard rectangles on flat and cylindrical manifolds. Moreover, we study the effect of a static…
Entropically driven fluid-solid transitions in monodisperse, purely repulsive hard spheres (MPRHS) are well established in theory, simulation, and experiment for atomic and colloidal systems. For MPRHS, however, coexistence is usually…
Hard spherocylinders (cylinders of length $L$ and diameter $D$ capped at both ends with two hemispheres) provide a suitable model for investigating entropy-driven, mesophase formations in real colloidal fluids that are composed of rigid…
The effect of out-of-plane orientational freedom on the orientational ordering properties of a monolayer of hard ellipsoids is studied using Parsons-Lee scaling approach and replica exchange Monte Carlo computer simulation. Prolate and…
The phase diagram of colloidal hard superballs, of which the shape interpolates between cubes and octahedra via spheres, is determined by free-energy calculations in Monte Carlo simulations. We discover not only a stable face-centered cubic…
The phase diagram of a system of monodispersed hard rectangles of size $m\times m k$ on a square lattice is numerically determined for $m=2,3$ and aspect ratio $k= 1,2,\ldots, 7$. We show the existence of a disordered phase, a nematic phase…
We investigate fluids of dipolar hard particles by a certain variant of density-functional theory. The proper treatment of the long range of the dipolar interactions yields a contribution to the free energy which favors ferromagnetic order.…
The stability of liquid crystal phases in presence of small amount of non-mesogenic impurities is of general interest for a large spectrum of technological applications and in the theories of binary mixtures. Starting from the known phase…
Monodisperse, purely repulsive, hard spheres (MPRHS) are an important model system for mechanistically exploring phase behavior in atomic systems and colloids. Since the 1940s, phase transitions in these systems have been obtained via…
An important aspect of molecular fluids is the relation between orientation and translation parts of the two-particle correlations. Especially the detailed knowledge of the influence of orientation correlations is needed to explain and…