Search results for "Structure factor"
showing 10 items of 95 documents
Characteristic Length Scales and Radial Monomer Density Profiles of Molecular Bottle-Brushes: Simulation and Experiment
2010
Extensive Monte Carlo simulations are presented for bottle-brush polymers under good solvent conditions, using the bond fluctuation model on the simple cubic lattice. Varying the backbone length (from Nb = 67 to Nb = 259 effective monomers) as well as the side chain length (from N = 6 to N = 48), for a physically reasonable grafting density of one chain per backbone monomer, we find that the structure factor describing the total scattering from the bottle-brush provides an almost perfect match for some combinations of (Nb, N) to experimental data of Rathgeber et al. [J. Chem. Phys. 2005, 122, 124904], when we adjust the length scale of the simulation to reproduce the experimental gyration r…
Small angle neutron scattering studies of critical phenomena in a three-component microemulsion
2007
Critical density fluctuations of a ``water-in-oil`` microemulsion consisting of water, benzene, and BHDC (benzyldimethyl-n-hexadecyl ammonium chloride) were observed near the phase boundary by SANS. Observed profiles were well described by product of a form factor of spherical droplets and a structure factor, consisting of a term describing the inter-droplet correlations and also an Ornstein- Zernike component describing the droplet density fluctuations. Allowance was also made fro droplet polydispersity,though the width of the distribution turned out to be very small (1-2%). Observed temperature dependence of osmotic compressibility was fitted using the crossover function proposed by Belya…
The smectic phase in semiflexible polymer materials: A large scale Molecular Dynamics study
2019
Abstract Semiflexible polymers in concentrated lyotropic solution are studied within a bead-spring model by molecular dynamics simulations, focusing on the emergence of a smectic A phase and its properties. We systematically vary the density of the monomeric units for several contour lengths that are taken smaller than the chain persistence length. The difficulties concerning the equilibration of such systems and the choice of appropriate ensemble (constant volume versus constant pressure, where all three linear dimensions of the simulation box can fluctuate independently) are carefully discussed. Using HOOMD-blue on graphics processing units, systems containing more than a million monomeri…
Temperature dependence of single chain properties in a binary polymer blend
1996
The temperature dependence of the correlation length of composition fluctuations and single chain statics and dynamics is studied in a symmetric, binary polymer blend. Our Monte Carlo simulation reveals a pronounced shrinking of the chain in the minority phase at low temperatures. However, only a weak temperature dependence of the single chain properties is found above criticality. Especially there is only a weak coupling between the correlation length of composition fluctuations and the relaxation of the internal chain structure. The coherent dynamic structure factor does not show any signs of a spatial restricted motion for our chain length N = 16, which is far below the entanglement leng…
Inter-Chain Structure Factors of Flexible Polymers in Solutions: A Monte Carlo Investigation
1997
Off-lattice Monte Carlo simulations of both the single chain structure factor h(q) and the inter-chain structure factor HD(q) of flexible polymers in solutions are presented over a wide range of both wavenumber q and concentration c from the dilute to the concentrated regime, for chain lengths up to N = 256. The single chain properties $\{$gyration radius 〈Rg2〉, $h(q)\}$ are in reasonable agreement with the expected theoretical behavior, showing a crossover from swollen chains $\{\langle R_{\rm g}^2\rangle \propto N^{2\nu} ,~ h(q) \propto q^{-1/\nu}\}$ to Gaussian chains, and the data comply with a scaling description, with a correlation length ξ∝c-ν/(3ν-1). However, the inter-chain structu…
The relaxation dynamics of a viscous silica melt: II The intermediate scattering functions
2001
We use molecular dynamics computer simulations to study the relaxation dynamics of a viscous melt of silica. The coherent and incoherent intermediate scattering functions, F_d(q,t) and F_s(q,t), show a crossover from a nearly exponential decay at high temperatures to a two-step relaxation at low temperatures. Close to the critical temperature of mode-coupling theory (MCT) the correlators obey in the alpha-regime the time temperature superposition principle (TTSP) and show a weak stretching. We determine the wave-vector dependence of the stretching parameter and find that for F_d(q,t) it shows oscillations which are in phase with the static structure factor. The temperature dependence of the…
Diffusive Motion in Simple Liquids
2014
The diffusive motion of single particles in a simple liquids is shown to be related to the incoherent part of the neutron-scattering cross-section. Miscallaneous topics concerning the diffusive motion are discussed.
MAGPACK1A package to calculate the energy levels, bulk magnetic properties, and inelastic neutron scattering spectra of high nuclearity spin clusters
2001
Light scattering in inhomogeneous Tomonaga-Luttinger liquids
2012
We derive the dynamical structure factor for an inhomogeneous Tomonaga-Luttinger liquid as can be formed in a confined strongly interacting one-dimensional gas. In view of current experimental progress in the field, we provide a simple analytic expression for the light-scattering cross section, requiring only the knowledge of the density dependence of the ground-state energy, as they can be extracted e.g. from exact or Quantum Monte Carlo techniques, and a Thomas-Fermi description. We apply the result to the case of one-dimensional quantum bosonic gases with dipolar interaction in a harmonic trap, using an energy functional deduced from Quantum Monte Carlo computations. We find an universal…
Finite-size scaling analysis of the anisotropic critical behavior of the two-dimensional Ising model under shear
2010
The critical behavior of the two-dimensional Ising Model with non-conserved order parameter in steady-state shear is studied by large-scale Monte Carlo simulations. Studying the structure factor S(qx,qy) in the disordered phase, the ratio of correlation length exponents νx/νy in the two lattice directions (x,y) is estimated, and the critical temperature is determined as a function of the shear rate as Tc() − Tc(0) ∝ with ≈0.45. Critical exponents β≈0.37, γ≈1.1, ; ν⊥≈0.46, ν∥≈1.38 are roughly compatible with anisotropic hyperscaling.