Search results for "Structure factor"
showing 10 items of 95 documents
Properties of mixed colloidal crystals
2007
We prepared colloidal crystals from aqueous suspensions of spherical, charged polystyrene spheres under deionised conditions. Using a home-built multipurpose light scattering apparatus we measured the static structure factor, the static shear modulus and the intermediate scattering function. In addition we also monitored also the conductivity as a function of the composition and the particle number density. For the mixture investigated the data are well described assuming the formation of randomly substituted body-centered-cubic crystals.
Capillary Waves in a Colloid-Polymer Interface
2004
The structure and the statistical fluctuations of interfaces between coexisting phases in the Asakura-Oosawa (AO) model for a colloid--polymer mixture are analyzed by extensive Monte Carlo simulations. We make use of a recently developed grand canonical cluster move with an additional constraint stabilizing the existence of two interfaces in the (rectangular) box that is simulated. Choosing very large systems, of size LxLxD with L=60 and D=120, measured in units of the colloid radius, the spectrum of capillary wave-type interfacial excitations is analyzed in detail. The local position of the interface is defined in terms of a (local) Gibbs surface concept. For small wavevectors capillary wa…
Dynamic Self-Consistent Field Approach for Studying Kinetic Processes in Multiblock Copolymer Melts
2020
The self-consistent field theory is a popular and highly successful theoretical framework for studying equilibrium (co)polymer systems at the mesoscopic level. Dynamic density functionals allow one to use this framework for studying dynamical processes in the diffusive, non-inertial regime. The central quantity in these approaches is the mobility function, which describes the effect of chain connectivity on the nonlocal response of monomers to thermodynamic driving fields. In a recent study [Mantha et al, Macromolecules 53, 3409 (2020)], we have developed a method to systematically construct mobility functions from reference fine-grained simulations. Here we focus on melts of linear chains …
Complex Formation between Polyelectrolytes and Oppositely Charged Oligoelectrolytes
2016
We study the complex formation between one long polyanion chain and many short oligocation chains by computer simulations. We employ a coarse-grained bead-spring model for the polyelectrolyte chains, and model explicitly the small salt ions. We systematically vary the concentration and the length of the oligocation, and examine how the oligocations affects the chain conformation, the static structure factor, the radial and axial distribution of various charged species, and the number of bound ions in the complex. At low oligocation concentration, the polyanion has an extended structure. Upon increasing the oligocation concentration, the polyanion chain collapses and forms a compact globule,…
Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide
2008
A Molecular Dynamics (MD) study of static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modelled by the classical pair potential proposed by Oeffner and Elliott (OE) [Oeffner R D and Elliott S R 1998, Phys. Rev. B, 58, 14791]. We compare our results to experiments and previous simulations. In addition, an ab initio method, the so-called Car-Parrinello Molecular Dynamics (CPMD), is applied to check the accuracy of the structural properties, as obtained by the classical MD simulations with the OE potential. As in a similar study for SiO2, the structure predicted by CPMD is only slightly softer than that resulting from the cl…
Fulde-Ferrell-Larkin-Ovchinnikov pairing in one-dimensional optical lattices
2008
Spin-polarized attractive Fermi gases in one-dimensional (1D) optical lattices are expected to be remarkably good candidates for the observation of the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) phase. We model these systems with an attractive Hubbard model with population imbalance. By means of the density-matrix renormalization-group method, we compute the pairing correlations as well as the static spin and charge structure factors in the whole range from weak to strong coupling. We demonstrate that pairing correlations exhibit quasi-long-range order and oscillations at the wave number expected from the FFLO theory. However, we also show by numerically computing the mixed spin-charge static …
Brownian dynamics of polydisperse colloidal hard spheres: Equilibrium structures and random close packings
1994
Recently we presented a new technique for numerical simulations of colloidal hard-sphere systems and showed its high efficiency. Here, we extend our calculations to the treatment of both 2- and 3-dimensional monodisperse and 3-dimensional polydisperse systems (with sampled finite Gaussian size distribution of particle radii), focusing on equilibrium pair distribution functions and structure factors as well as volume fractions of random close packing (RCP). The latter were determined using in principle the same technique as Woodcock or Stillinger had used. Results for the monodisperse 3-dimensional system show very good agreement compared to both pair distribution and structure factor predic…
Surface-directed spinodal decomposition in a thin-film geometry: A computer simulation
1994
The phase separation kinetics of a two-dimensional binary mixture at critical composition confined between (one-dimensional) straight walls which preferentially attract one component of the mixture is studied for a wide range of distancesD between the walls. Following earlier related work on semiinfinite systems, two choices of surface forces at the walls are considered, one corresponding to an incompletely wet state of the walls, the other to a completely wet state (forD→∞). The nonlinear Cahn-Hilliard-type equation, supplemented with appropriate boundary conditions which account for the presence of surfaces, is replaced by a discrete equivalent and integrated numerically. Starting from a …
Structure of Liquids
2014
An Introduction to the description of the static structure of simple liquids is given. The principle quantity, which describes this structure is the structure factor, which can be measured with neutron and X-ray diffraction. The structure factor is the Fourier transform of the radial pair distribution function, which describes the statistics of the atoms around a given one. Several theories are introduced for calculating this quantities. It is shown that the structure of liquid metals is dominated by their hardcore repulsion. In the low-wavenumber limit the structure factor is related to the compressibility of the liquid. In this limit deviations from the hard-core model become importent, w…
Liquid Structure of Trihexyltetradecylphosphonium Chloride at Ambient Temperature: An X-ray Scattering and Simulation Study
2009
We report on an experimental and simulation study done on a representative room temperature ionic liquid, namely tetradecyltrihexylphosphonium chloride, at ambient conditions. The study was conducted using small and wide angle X-ray scattering and molecular dynamics simulations. Both approaches converge in indicating that this material is characterized by the existence of strong P-Cl interactions (with characteristic distances between 3.5 and 5.0 Å) and by the occurrence of nanoscale segregation, despite the symmetric nature of the cation and similarly to other room temperature ionic liquids. A good agreement is found between the structure factor and pair correlation functions obtained from…