Search results for "PACKING"
showing 10 items of 150 documents
Glass transition for dipolar hard spheres: A mode-coupling approach
1998
Abstract We apply the self-consistent mode-coupling equations, which were recently derived for molecular liquids, to a system of dipolar hard spheres. Making use of the direct correlation function in a mean spherical approximation and with a restriction of the rotational quantum number 1 to zero and one, we find three different phases in the η—T phase space. η and T denote the packing fraction and the temperature respectively. There is one phase where both the transitional degrees of freedom (TDOFs) and the orientational degrees of freedom (ODOFs) are ergodic (liquid), another phase with frozen TDOFs and ergodic ODOFs, and a third phase where TDOFs and ODOFs are frozen (glass). The dynamica…
Dynamic Self-assembly of Non-Brownian Spheres.
2017
International audience; Granular self-assembly of confined non-Brownian spheres under gravity is studied by Molecular Dynamics simulations. Starting from a disordered phase, dry or cohesive spheres organize, by vibrational an-nealing into BCT or FCC structures, respectively. During the self-assembling process, isothermal and isodense points are observed. The existence of such points indicates that both granular temperature and packing fraction undergo an inversion process. Around the isothermal point, a sudden growth of beads having the maximum coordination number takes place. We show by a density fluctuation analysis that a transition form a disordered phase to a crystalline structure may …
Close packing of clusters: Application toAl100
2003
The lowest energy configurations of close-packed clusters up to N=110 atoms with stacking faults are studied using the Monte Carlo method with Metropolis algorithm. Two types of contact interactions, a pair-potential and a many-atom interaction, are used. Enhanced stability is shown for N=12, 26, 38, 50, 59, 61, 68, 75, 79, 86, 100 and 102, of which only the sizes 38, 75, 79, 86, and 102 are pure FCC clusters, the others having stacking faults. A connection between the model potential and density functional calculations is studied in the case of Al_100. The density functional calculations are consistent with the experimental fact that there exist epitaxially grown FCC clusters starting from…
London equation of state for a quantum-hard-sphere system
1994
The London analytical interpolation equation between zero and packing densities for the ground-state energy of a many-boson hard-sphere system is corrected for the reduced mass of a pair of particles in a ``sphere-of-influence'' picture. It is thus brought into good agreement with computer simulations and with experimental results extrapolated out to close packing.
Small Angle Neutron Scattering from Systems of Interacting Particles. Modelling High Density Micellar Fluids
1992
The need for analytical solutions of the scattering equation for complex situations (polydisperse samples, scattering from non centrosymmetrical particles, etc.) has somehow escaped the attention of the workers in the Small Angle Scattering field, although it is clear that, at the level of sophistication today available for the experiments, a more rigorous approach is necessary. For quite a few years our group has been actively engaged in SANS research and has occasionally devoted its attention to develop alternative ways of data analysis based on more rigorous solutions of the scattering equation.
Ultrametricity property of energy landscapes of multidisperse packing problems
2009
We consider the problem of finding the densest closed packing of hard disks with proposed different radii in a circular environment, such that the radius of the circumcircle is minimal. The subspace of the quasioptimum configurations of this problem exhibits the property of ultrametricity.
Regular packings on periodic lattices.
2011
We investigate the problem of packing identical hard objects on regular lattices in d dimensions. Restricting configuration space to parallel alignment of the objects, we study the densest packing at a given aspect ratio X. For rectangles and ellipses on the square lattice as well as for biaxial ellipsoids on a simple cubic lattice, we calculate the maximum packing fraction \phi_d(X). It is proved to be continuous with an infinite number of singular points X^{\rm min}_\nu, X^{\rm max}_\nu, \nu=0, \pm 1, \pm 2,... In two dimensions, all maxima have the same height, whereas there is a unique global maximum for the case of ellipsoids. The form of \phi_d(X) is discussed in the context of geomet…
Microscopic theory of glassy dynamics and glass transition for molecular crystals.
2004
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 Umklapp processes, (ii) besides the static two-molecule orientational correlators one also needs the static one-molecule orientational density as an input, where the latter is nontrivial, (iii) the static orientational current density correlator does contribute an anisotropic, inertia-independent part to the memory kernel, (iv) if the molecules are assumed to be fixed on a rigid lattice, the tensorial orientational correlators and the memory kernel have …
Free-energy barriers for crystal nucleation from fluid phases.
2017
Monte Carlo simulations of crystal nuclei coexisting with the fluid phase in thermal equilibrium in finite volumes are presented and analyzed, for fluid densities from dense melts to the vapor. Generalizing the lever-rule for two-phase coexistence in the canonical ensemble to finite volume, "measurements" of the nucleus volume together with the pressure and chemical potential of the surrounding fluid allows to extract the surface free energy of the nucleus. Neither the knowledge of the (in general non-spherical) nucleus shape nor of the angle-dependent interface tension is required for this task. The feasibility of the approach is demonstrated for a variant of the Asakura-Oosawa model for c…
Molecular correlation functions for uniaxial ellipsoids in the isotropic state
2006
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 previously calculated within the Percus-Yevick approximation with the numerical results. The agreement between theoretical and numerical results is rather satisfactory. We also show that, for specific orientational quantities, the molecular structure factors are sensitive to the particle shape and can be used to distinguish prolate from oblate ellipsoids. A first-order theoretical expansion around the spherical shape and a geometrical analysis of the configura…