Search results for "Gyration"

On the equation of state for thermal polymer solutions and melts with attractive interaction

1996

We perform Monte Carlo simulations of a lattice model for polymer melts, i. e., the bond fluctuation model in three dimensions. By using an energy parameter that prefers relatively long bonds, the model exhibits a glass transition at low temperatures, in close qualitative similarity to experiment. We modify this model by adding an attractive interaction of variable strength. We demonstrate that a small interaction strength has only a very small effect on the static properties of the melt. For a fixed strength of the potential, the chemical potential is measured by a modified particle-insertion method over a large range of temperatures and densities. The osmotic pressure is obtained by therm…

Solution behavior of 4-arm poly(tert-butyl acrylate) star polymers

2010

Abstract This paper reports the synthesis of 4-arm poly( tert -butyl acrylate) stars of different molar masses up to 10 6  g/mol by the “core-first” method using ATRP. All obtained stars have a monomodal and narrow molar-mass distribution ( The dilute-solution properties of these star polymers were investigated in good solvents (tetrahydrofuran and acetone). Gel permeation chromatography and dynamic and static light scattering were used to measure the hydrodynamic properties including intrinsic viscosity [ η ], radius of gyration R g , hydrodynamic radius R h , second virial coefficient A 2 and diffusion coefficient D 0 . These data were used to establish relationships between these paramet…

Topologically Controlled Interpolyelectrolyte Complexes

2008

The complexation of a cylindrical polyelectrolyte−brush−surfactant complex (PMMPSS−C12) and an oppositely, highly charged cylindrical polyelectrolyte−brush (PMMPEI−PEO) in dimethylformamide (DMF) l...

A molecular dynamics study of structure, stability and fragmentation patterns of sodium bis(2-ethylhexyl)sulfosuccinate positively charged aggregates…

2011

Positively charged supramolecular aggregates formed in vacuo by n AOTNa (sodium bis(2-ethylhexyl)sulfosuccinate) molecules and n(c) additional sodium ions, i.e. [AOT(n)Na(n+n(c))](n(c)), have been investigated by molecular dynamics (MD) simulations for n = 1-20 and n(c) = 0-5. Statistical analysis of physical quantities like gyration radii, atomic B-factors and moment of inertia tensors provides detailed information on their structural and dynamical properties. Even for n(c) = 5, all stable aggregates show a reverse micelle-like structure with an internal solid-like core including sodium counterions and surfactant polar heads surrounded by an external layer consisting of the surfactant alky…

Unusual finite size effects in the Monte Carlo simulation of microphase formation of block copolymer melts

1995

Extensive Monte Carlo simulations are presented for the Fried-Binder model of block copolymer melts, where polymer chains are represented as self and mutually avoiding walks on a simple cubic lattice, and monomer units of different kind (A, B) repel each other if they are nearest neighbors (e AB > O). Choosing a chain length N = 20, vacancy concentration Φ v = 0,2, composition f = 3/4, and a L × L × L geometry with periodic boundary conditions and 8 ≤ L ≤ 32, finite size effects on the collective structure factor S(q) and the gyration radii are investigated. It is shown that already above the microphase separation transition, namely when the correlation length ζ(T) of concentration fluctuat…

Orientation of polybutadiene chains in a thermoplastic elastomer

1996

The orientation of polybutadiene chains in thermoplastic elastomers based on hydrogen bonding complexes is investigated under uniaxial deformation by two-dimensional small-angle neutron scattering (SANS), deuteron magnetic resonance spectroscopy (2H-NMR), optical birefringence and infrared dichroism spectroscopy (FTIR-D). While SANS probes orientation on the length scale of the radius of gyration,2H-NMR, birefringence and FTIR-D monitor orientation on a segmental scale. The deformation of the elastomer chains appears to be affine on the different length scales.

Viscous fingering in magnetic fluids: numerical simulation of radial Hele–Shaw flow

1999

Abstract In this paper, the viscous fingering phenomena of the magnetic liquids in the case when the magnetic field is applied normally to the Hele–Shaw cell is investigated by the numerical simulation technique. It is shown that the magnetic field causes additional destabilization of the free interface arising at the air injection in the magnetic liquid. Here the peculiarities of the interface dynamics – inward motion of the tips of the fjords, the gyration radius dependence on the perimeter found by the numerical simulations are in good accordance with the experiments.

1983

The neutron scattering from mixtures of deuterated and undeuterated poly(ethylene oxide), (D-PEO, H-PEO), in the small angle and intermediate angle region has been measured in the melt. We found no indications of a molecular segregation. The value of molecular weight evaluated agreed with that obtained by other methods. For a sample with a molar mass of 120000 g/mol the radius of gyration 〈rw2〉1/2 was found to be 13,6 nm, which corresponds to a characteristic ratio of C = 6,9. The form factor of a single chain can be described by the Debye equation for a random coil with the same unperturbed dimensions. Our results are compared with rotational isomeric state calculations and measurements in…

Acrylic thermoplastic elastomers and comb-shaped poly(methyl methacrylate) via the macromonomer technique

1996

Comb-shaped poly(methyl methacrylate) (PMMA) and poly(butyl acrylate) (PnBuA) grafted with PMMA were prepared by radical copolymerization of ω-methacryloyl-PMMA with MMA and nBuA, respectively. The comb-shaped PMMA is characterized with respect to radius of gyration by using gel permeation chromatography equipped with a multi-angle laser light scattering detector. The radical copolymerization of the macromonomer with nBuA in toluene follows complex kinetics. The dependence of the relative reactivity of the macromonomer on absolute concentration and on the ratio of comonomers may be explained by preferential solvation of comonomers by segments of their own kind (“bootstrap effect”) or even m…

Modelling the Influence of Nanoparticles in the Phase Behaviour of an Epoxy/Polystyrene Mixture, 2

2007

The influences of nanoparticle size and concentration on the thermodynamic behaviour of epoxy/polystyrene blends are evaluated in the framework of Ginzburg's simple analytical theory. Two approaches have been employed: NPEPO (for particles coated with epoxy groups) and NPFEN (for particles coated with phenyl groups). Using NPEPO, the particles are found to prefer the phase richer in epoxy, whereas the opposite occurs for NPFEN. The particles size significantly influences blend compatibility. When the particle radius Rp is about the same size as the radius of gyration R g of PS, the compatibility of blends increases with particle concentration, whereas for R p > R g , higher particle concent…