Search results for "Dynamic structure factor"
showing 10 items of 19 documents
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 …
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…
Chain Motion in an Unentangled Polyethylene Melt: A Critical Test of the Rouse Model by Molecular Dynamics Simulations and Neutron Spin Echo Spectros…
1998
We have investigated the dynamic structure factor for single-chain relaxation in a polyethylene melt by means of molecular dynamics simulations and neutron spin echo spectroscopy. After accounting for a 20% difference in the chain self-diffusion coefficient between simulation and experiment we find a perfect quantitative agreement of the intermediate dynamic structure factor over the whole range of momentum transfer studied. Based on this quantitative agreement one can test the experimental results for deviations from standard Rouse behavior reported so far for only computer simulations of polymer melt dynamics.
Elastic and quasielastic neutron scattering studies in KBr:KCN mixed crystals
1989
Neutron scattering studies in (KBr)1–x(KCN)x mixed crystals are presented utilizing powder diffraction, single crystal diffraction and time-of-flight techniques. Forx>0.6 (KBr)1–x(KCN)x crystals exhibit ferroelastic and ferroelectric low-temperature phases. Crystals withx<0.6 undergo transitions into an orientational glass state. Here we present a detailed phase diagram including new results for x=0.85 and x=0.65. For the latter system a stable rhombohedral low-temperature phase has been detected where the orientational disorder of the plastic phase is only partly removed and quadrupolar relaxations between three body diagonals are still possible. From the powder diffraction experimen…
Anomalous pressure dependence of the structure factor in 1,4-polybutadiene melts: A molecular dynamics simulation study
2004
Neutron scattering has shown the first diffraction peak in the structure factor of a 1,4-polybutadiene melt under compression to move to larger q values as expected but to decrease significantly in intensity. Simulations reveal that this behavior does not result from loss of structure in the polymer melt upon compression but rather from the generic effects of differences in the pressure dependence of the intermolecular and intramolecular contributions to the melt structure factor and differences in the pressure dependence of the partial structure factors for carbon-carbon and carbon-deuterium intermolecular correlations. This anomalous pressure dependence is not seen for protonated melts.
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…
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
Model calculations for vibrational properties of disordered solids and the “boson peak”
1999
Abstract It is demonstrated that a disordered system of coupled classical harmonic oscillators with a continuous distribution of coupling parameters exhibits generally a low-frequency enhancement (“boson peak”) of the density of states, as compared with the Debye law. This phenomenon is most pronounced if the system is close to an instability. This is shown by means of a scalar model on a simple cubic lattice. The force constants are assumed to fluctuate from bond to bond according to a Gaussian distribution which is truncated at its lower end. The model is solved for the density of states and the one-phonon dynamic structure factor S(q, ω) by applying the two-site coherent potential approx…