Search results for "Structure factor"
showing 10 items of 95 documents
Collective Excitations in Simple Liquids
2014
The dynamics of simple liquid is discussed by starting from the linearized Navier-Stokes equations. Using these equations expicit formulas for the density- and current-correlation functions are given. Mode-coupling theory is introduced, which gives a constitutive equation between the current-relaxation memory function and the density correlation function. This theory is shown to accurately describe the collective-excitation behavior of simple liquids like liquid metals.
The Role of Internal Rotational Barriers in Polymer Melt Chain Dynamics
2002
We present molecular dynamics simulations on 1,4-polybutadiene comparing the dynamics of melt chains between chemically realistic models and a freely rotating chain version of one of the models. These models exhibit the same liquid structure, as measured by the structure factor, and meso- to large-scale chain structure, as measured by the Rouse-mode amplitudes. We show that in this case the Rouse-like chain dynamics as observable in the momentum transfer range of neutron spin-echo experiments is the same for the chains with and without torsion barriers. Our results bear on a recent comparative neutron spin-echo study of the chain dynamics of two polymers with similar chain structure which r…
Incoherent elastic and quasi-elastic neutron scattering investigation of hemoglobin dynamics.
2005
In this work we investigate the dynamic properties of hemoglobin in glycerolD(8)/D(2)O solution using incoherent elastic (ENS) and quasi-elastic (QENS) neutron scattering. Taking advantage of complementary energy resolutions of backscattering spectrometers at ILL (Grenoble), we explore motions in a large space-time window, up to 1 ns and 14 A; moreover, in order to cover the harmonic and anharmonic protein dynamics regimes, the elastic experiments have been performed over the wide temperature interval of 20-300 K. To study the dependence of the measured dynamics upon the protein quaternary structure, both deoxyhemoglobin (in T quaternary conformation) and carbonmonoxyhemoglobin (in R quater…
Monte Carlo simulation of a lattice model for ternary polymer mixtures
1988
Monte Carlo studies of symmetrical polymer mixturesAB, modelled by selfavoiding walks withNA=NB=N steps on a simple cubic lattice, are presented for arbitrary concentrations of vacanciesφv in the range fromφv=0.2 toφv=0.8 and chain lengthsN≤64. We obtained the phase diagrams and the equation of state for three choices of the ratio ∈ / ∈AB (∈ being the energy between monomers of the same kind, ∈AB being the energy between different monomers). Flory-Huggins theory provides only a qualitative understanding of these results. If the equation of state is “fitted” with an effective Flory-Huggins parameterχeff, the latter turns out to be strongly dependent on both concentration and temperature.
Structural and conformational dynamics of supercooled polymer melts: Insights from first-principles theory and simulations
2007
We report on quantitative comparisons between simulation results of a bead-spring model and mode-coupling theory calculations for the structural and conformational dynamics of a supercooled, unentangled polymer melt. We find semiquantitative agreement between simulation and theory, except for processes that occur on intermediate length scales between the compressibility plateau and the amorphous halo of the static structure factor. Our results suggest that the onset of slow relaxation in a glass-forming melt can be described in terms of monomer-caging supplemented by chain connectivity. Furthermore, a unified atomistic description of glassy arrest and of conformational fluctuations that (as…
Intermolecular structure factors of macromolecules in solution: Integral equation results
1999
The inter-molecular structure of semidilute polymer solutions is studied theoretically. The low density limit of a generalized Ornstein-Zernicke integral equation approach to polymeric liquids is considered. Scaling laws for the dilute-to-semidilute crossover of random phase (RPA) like structure are derived for the inter-molecular structure factor on large distances when inter-molecular excluded volume is incorporated at the microscopic level. This leads to a non-linear equation for the excluded volume interaction parameter. For macromolecular size-mass scaling exponents, $\nu$, above a spatial-dimension dependent value, $\nu_c=2/d$, mean field like density scaling is recovered, but for $\n…
Studies of structure and dynamics of solid polymers by elastic and inelastic neutron scattering
1978
Abstract Neutron scattering methods can be applied to solid polymers in order to investigate the structure of the bulk material as well as the nature of the molecular motion. A review of some recently performed studies is presented. Diffusional motion in crystals of chain molecules has been studied by means of quasielastic scattering for the case of n-C33H68 as an example for the relationship between structure and molecular motion. It can be shown that below the so-called rotational transition the paraffin crystals exhibit two types of molecular motion: a translational jump (τt = 0.5 10-8s) and a 180°-rotational jump (τr = 2.5 10-8s). The low frequency vibrations in n-alkanes as models of p…
Intermediate Range Order in Silicate Melts and Glasses: Computer Simulation Studies
2002
ABSTRACTWe present the results of large scale computer simulations to discuss the structural and dynamic properties of silicate melts with the compositions (Na2O)(2·SiO2), (Na2O)(20·SiO2) and (Al2O3)(2·SiO2). We show that these systems exhibit additional intermediate range order as compared to silica (SiO2) where the characteristic intermediate length scales stem from the tetrahedral network structure. Furthermore we show that the sodium dynamics in the sodium silicate systems exhibits a very peculiar feature: the long–time decay of the incoherent intermediate scattering function can be described by a Kohlrausch law with a constant exponent β for q > qth whereby qth is smaller than the l…
The dynamics of melts containing mobile ions: computer simulations of sodium silicates
2003
We present the results of large-scale computer simulations in order to discuss the structural and dynamic properties of sodium silicate melts with the compositions (Na2O)2(SiO2) (NS2) and (Na2O)20(SiO2) (NS20). We show that, compared to silica (SiO2), these systems exhibit additional intermediate range order on intermediate length scales that stem from the tetrahedral network structure. By means of intermediate-scattering functions, we characterize the dynamics of sodium in the system under consideration. Whereas in NS2 the incoherent scattering functions for Na decay much faster to zero than the coherent ones for Na–Na, in NS20 this different behaviour of the incoherent and coherent functi…
HIERARCHICAL MELTING OF ONE-DIMENSIONAL INCOMMENSURATE STRUCTURES
2016
We study the low—temperature properties of quasi one—dimensional, incommensurate structures which are described by a Frenkel—Kontorova—like model. A new type of renormalization method will be presented, which is determined by the continued fraction expansion of the incommensurability ratio ζ. (This method yields a hierarchy of renormalized Hamiltonians ϰ(n,p) describing the thermal behavior for temperatures T = O(T(n,p)), where T(n,p) follows from the continued fraction expansion of ζ. By means of this method the low—temperature specific heat c(T) and the static structure factor S(q) are calculated for fixed ζ. c(T) possesses a hierarchy of Schottky anomalies related to the rational approxi…