Search results for " packing"
showing 10 items of 99 documents
Dynamic self-assembly of non-Brownian spheres studied by molecular dynamics simulations.
2015
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 annealing, into body-centered-tetragonal or face-centered-cubic 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 that may be in the core of crystal nucleation. Around the isothermal point, a sudden growth of granular clusters having the maximum coordination number takes place, indicating the outcome of a first-order phas…
Independent ion migration in suspensions of strongly interacting charged colloidal spheres
1999
We report on sytematic measurements of the low frequency conductivity in aequous supensions of highly charged colloidal spheres. System preparation in a closed tubing system results in precisely controlled number densities between 1E16/m3 and 1E19/m^3 (packing fractions between 1E-7 and 1E-2) and electrolyte concentrations between 1E-7 and 1E-3 mol/l. Due to long ranged Coulomb repulsion some of the systems show a pronounced fluid or crystalline order. Under deionized conditions we find s to depend linearily on the packing fraction with no detectable influence of the phase transitions. Further at constant packing fraction s increases sublinearily with increasing number of dissociable surfac…
Phase diagram and structure of colloid-polymer mixtures confined between walls
2006
The influence of confinement, due to flat parallel structureless walls, on phase separation in colloid-polymer mixtures, is investigated by means of grand-canonical Monte Carlo simulations. Ultra-thin films, with thicknesses between $D=3-10$ colloid diameters, are studied. The Asakura-Oosawa model [J. Chem. Phys. 22, 1255 (1954)] is used to describe the particle interactions. To simulate efficiently, a ``cluster move'' [J. Chem. Phys. 121, 3253 (2004)] is used in conjunction with successive umbrella sampling [J. Chem. Phys. 120, 10925 (2004)]. These techniques, when combined with finite size scaling, enable an accurate determination of the unmixing binodal. Our results show that the critica…
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 …
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.
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…