相关论文: Ornstein-Zernike equation and Percus-Yevick theory…

We derive a microscopic equation of motion for the dynamical orientational correlators of molecular crystals. Our approach is based upon mode coupling theory. Compared to liquids we find four main differences: (i) the memory kernel contains…

We perform event-driven molecular dynamics simulations of a system composed by uniaxial hard ellipsoids for different values of the aspect-ratio and packing fraction . We compare the molecular orientational-dependent structure factors…

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…

It is necessary for the statistical description of collective effects in liquids to set that or other approximation between direct and pair correlation functions which describe a neighboring order. The analytical solution of the generalized…

The Ornstein-Zernike equation is a powerful tool in liquid state theory for predicting structural and thermodynamic properties of fluids. Combined with a suitable closure, it has been shown to reproduce e.g. the static structure factor,…

The ion-induced long-range orientational order between water molecules recently observed in second harmonic scattering experiments and illustrated with large scale molecular dynamics simulations is quantitatively explained using the…

This thesis explores the evolution of liquid-state theories based on the Ornstein-Zernike (OZ) equation, summarizing the foundational methods developed by Baxter, Lebowitz, Wertheim, and others. A unifying feature of these approaches is…

To investigate the influence of orientational degrees of freedom onto the dynamics of molecular systems in its supercooled and glassy regime we have solved numerically the mode-coupling equations for hard ellipsoids of revolution. For a…

Via mechanisms not accessible at equilibrium, self-propelled particles can form phases with positional order, such as crystals, and with orientational order, such as polar flocks. However, the interplay between these two types of order…

Molecular fluids show rich and complicated dynamics close to the glass transition. Some of these observations are related to the fact that translational and orientational degrees of freedom couple in nontrivial ways. A model system which…

The liquid, plastic crystalline and ordered crystalline phases of CBr$_4$ were studied using neutron powder diffraction. The measured total scattering differential cross-sections were modelled by Reverse Monte Carlo simulation techniques…

The molecular density functional theory of fluids provides an exact theory for computing solvation free energies in implicit solvents. One of the reasons it has not received nearly as much attention as quantum density functional theory for…

Mixtures of hard hyperspheres in odd space dimensionalities are studied with an analytical approximation method. This technique is based on the so-called Rational Function Approximation and provides a procedure for evaluating equations of…

Optical orientation of carrier spins by circularly polarized light is the basic concept and tool of spin physics in semiconductors. We study the optical orientation of electrons and holes in a crystal of the…

We develop a multidensity formulation of the Ornstein-Zernike equation with Percus-Yevick closure for hard spheres with anisotropic surface adhesion of tetrahedral quadrupolar-like symmetry. An analytical solution is obtained using the…

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…

We investigate by means of continuum percolation theory and Monte Carlo simulations how spontaneous uniaxial symmetry breaking affects geometric percolation in dispersions of hard rod-like particles. If the particle aspect ratio exceeds…

The recent progress towards production of near-ground state quantum-degenerate molecules raises the issue of how such "small" molecules behave in an optical lattice. In this Letter we show that the coupling of the molecular orientation to…

By computer simulations of systems of ellipsoids, we study the influence of the isotropic/nematic phase transition on the direct correlation functions (DCF) in anisotropic fluids. The DCF is determined from the pair distribution function by…

In this work the well-known Frenkel-Mulder phase diagram of hard ellipsoids of revolution [Mol. Phys. 55, 1171 (1985)] is revisited by means of replica exchange Monte Carlo simulations. The method provides good sampling of dense systems and…