Search results for "dynamics."
showing 10 items of 9637 documents
Correction: Polymer-enforced crystallization of a eutectic binary hard sphere mixture
2017
Correction for 'Polymer-enforced crystallization of a eutectic binary hard sphere mixture' by Anna Kozina et al., Soft Matter, 2012, 8, 627-630.
Determination of χ from liquid-liquid phase data in ternary polymer systems (solvent/polymer/polymer) with hydrogen bonding
2008
Two different models accounting for the dependences of χ and g interaction parameters on both temperature and composition have been applied to different ternary polymer systems (TPS) solvent(1)/polymer(2)/polymer(3). The ana- lyzed TPS have consisted on ten different polymer mixtures in chloroform as common solvent that can specifically interact via hydrogen bond. Experimental ternary phase diagrams determined by liquid chromatography were taken from literature. The application of the two models to the experimental data have served to obtain χij and gij interaction parameters for all the binary ij (ij = 12, 13, 23) interactions established between the three components of the system, with si…
Shear influences on the solubility of LDPE in ethene
1998
Abstract The influence of shear on the demixing pressures of the binary system ethene/polyethene was determined viscometrically in the temperature range 147–195°C up to pressures of 1400 bar at polymer concentrations of 18.4, 22.5 and 27.4 wt%, respectively. Autoclaves were used to prepare the solutions and to measure cloud points for the stagnant system. A high-pressure viscometer was used to perform experiments at shear rates γ up to 1500 s −1 . Under all conditions investigated here the two-phase area grows as γ becomes larger and the demixing pressures increase up to 23 bar. This observation is in contrast to theoretical expectation according to which it should be the one-phase region w…
GLASS TRANSITION IN THIN POLYMER FILMS: A MOLECULAR DYNAMICS STUDY
2002
A melt of nonentangled polymer chains confined between two smooth and purely repulsive walls is studied for various film thicknesses D and temperatures. The dynamics of the supercooled films is qualitatively identical to that of the bulk, but the walls lead to faster relaxation. To quantify this observation we analyze the data by the mode-coupling theory (MCT) of the glass transition. We find that the critical temperature of MCT, Tc(D), decreases with D and that T - Tc(D) is a relevant temperature scale. The static structure factor and dynamic correlation functions at intermediate times coincide with bulk behavior when compared to the same T - Tc(D).
Tracer diffusion in polymer and organic liquids close to the glass transition studied by forced rayleigh scattering
2007
Translational diffusion coefficients D of photochronic dye molecules have been measured by forced Rayleigh scattering in polymer diluent systems at compositions from pure polymer to pure diluent. D could be measured down to below the glass transition temperature T g. In the pure diluent, D(T g) was found typically about two decades below that in the pure polymer but still far above the Stokes-Einstein prediction extrapolated from high temperatures. Some experimental results are in contrast with predictions from free-volume theory.
Dynamics of weak interactions in the ligand layer of meta-mercaptobenzoic acid protected gold nanoclusters Au68(m-MBA)32 and Au144(m-MBA)40
2020
Atomically precise metal nanoclusters, stabilized and functionalized by organic ligands, are emerging nanomaterials with potential applications in plasmonics, nano-electronics, bio-imaging, nanocatalysis, and as therapeutic agents or drug carriers in nanomedicine. The ligand layer has an important role in modifying the physico-chemical properties of the clusters and in defining the interactions between the clusters and the environment. While this role is well recognized from a great deal of experimental studies, there is very little theoretical information on dynamical processes within the layer itself. Here, we have performed extensive molecular dynamics simulations, with forces calculated…
Segmental dynamics in polymer electrolytes
2002
Polymer dynamics in poly(ethylene oxide) (PEO)–salt mixtures is investigated by means of quasi-elastic neutron scattering (QENS). In a previous study, we reported QENS data from the NEAT spectrometer (BENSC) that evidenced, for the first time, a dynamic heterogeneity in PEO–salt mixtures induced by salt addition. This finding is supported by molecular dynamics (MD) simulations carried out by Borodin et al. In agreement with MD simulations, our QENS data revealed two distinct processes: a fast motion corresponding to the bulk polymer and a slower relaxation, which we attribute to formation of PEO–cation complexes. In this paper we present new QENS data from the high-resolution spectrometer I…
Microphase separation in linear multiblock copolymers under poor solvent conditions
2010
Molecular dynamics simulations are used to study the phase behavior of linear multiblock copolymers with two types of monomers, A and B, where the length of the polymer blocks $N_{A}$ and $N_{B}$ ($N_{A}=N_{B}=N$), the number of the blocks $n_{A}$ and $n_{B}$ ($n_{A}=n_{B}=n$), and the solvent quality varies. The fraction $f$ of A-type monomers is kept constant and equal to 0.5. Whereas at high enough temperatures these macromolecules form coil structures, where each block A or B forms rather individual clusters, at low enough temperatures A and B monomers from different blocks can join together forming clusters of A or B monomers. The dependence of the formation of these clusters on the va…
Polymer Dynamics in a Polymer-Solid Interphase: Molecular Dynamics Simulations of 1,4-Polybutadiene At a Graphite Surface
2014
A chemically realistic model of 1,4-polybutadiene confined by graphite walls in a thin film geometry was studied by molecular dynamics simulations. The chemically realistic approach allows for a quantitative determination of a variety of experimentally accessible relaxation functions (e.g., dielectric, NMR, or neutron scattering responses). The simulations yield these experimental observables. Additionally, the simulations can be resolved as a function of distance to the solid interface on a much finer scale than experimentally possible, providing a detailed mechanistic picture of the segmental and large scale motions of polymers in the interfacial region between bulk polymer melts and soli…
Critical adsorption of a single macromolecule in polymer brushes.
2014
The adsorption of long flexible macromolecules by polymer brush-coated surfaces is studied by molecular dynamics simulations and by calculations using density functional and self-consistent field theories. The case of repulsive interactions between the substrate surface and the monomers of both the brush polymers and the extra chains that can get absorbed into the brush is considered. Under good solvent conditions, critical absorption can occur, if the interaction between the monomers of the brush polymers and the extra chain is (weakly) attractive. It is shown that it is possible to map out the details of the critical absorption transition, if the chain length and/or the grafting density o…