Radius of gyration

Abstract: A model for random aggregates is studied by computer simulation The model is applicable to a metal-particle aggregation process whose correlations have been measured previously Density correlations within the model aggregates fall off with distance with a fractional power law, like those of the metal aggregates The radius of gyration of the model aggregates has power-law behavior The model is a limit of a model of dendritic growth

Abstract: A new numerical method is presented for simultaneous smoothing, desmearing and Fourier transformation of X-ray and neutron small-angle scattering data. The method can only be applied to scattering curves from dilute particle systems, i.e. for scattering media whose distance distributions are zero beyond a certain value. The distance distribution of the scattering medium is approximated by a linear combination of about 20 to 30 cubic B-splines. These spline functions have a restricted extension in real space. Their coefficients are adjusted by a weighted least-squares operation so that the series, after being Fourier transformed and smeared according to the geometry and wavelength distribution, represents an optimum smoothed approximation of the experimental data. Tendencies towards oscillations in the least-squares operation are suppressed by a new stabilization routine. The method offers a new possibility for the estimation of the radius of gyration, which is generally superior to the Guinier approximation.

Abstract: A new approach to the analysis of small-angle scattering is presented that describes scattering from complex systems that contain multiple levels of related structural features. For example, a mass fractal such as a polymer coil contains two structural levels, the overall radius of gyration and the substructural persistence length. One structural level is described by a Guinier and an associated power-law regime. A function is derived that models both the Guinier exponential and structurally limited power-law regimes without introducing new parameters beyond those used in local fits. Account is made for both a low-q and a high-q limit to power-law scattering regimes. The unified approach can distinguish Guinier regimes buried between two power-law regimes. It is applicable to a wide variety of systems. Fits to data containing multiple power-law and exponential regimes using this approach have previously been reported. Here, arguments leading to the unified approach are given. The usefulness of this approach is demonstrated through comparison with model calculations using the Debye equation for polymer coils (mass fractal), equations for polydisperse spheres (Porod scattering) and randomly oriented ellipsoids of revolution with diffuse interfaces, as well as randomly oriented rod and disc-shaped particles.

Abstract: The solution properties, including hydrodynamic quantities and the radius of gyration, of globular proteins are calculated from their detailed, atomic-level structure, using bead-modeling methodologies described in our previous article (, Biophys. J. 76:3044-3057). We review how this goal has been pursued by other authors in the past. Our procedure starts from a list of atomic coordinates, from which we build a primary hydrodynamic model by replacing nonhydrogen atoms with spherical elements of some fixed radius. The resulting particle, consisting of overlapping spheres, is in turn represented by a shell model treated as described in our previous work. We have applied this procedure to a set of 13 proteins. For each protein, the atomic element radius is adjusted, to fit all of the hydrodynamic properties, taking values close to 3 A, with deviations that fall within the error of experimental data. Some differences are found in the atomic element radius found for each protein, which can be explained in terms of protein hydration. A computational shortcut makes the procedure feasible, even in personal computers. All of the model-building and calculations are carried out with a HYDROPRO public-domain computer program.

Abstract: Traditionally the dispersion of particles in polymeric materials has proven difficult and frequently results in phase separation and agglomeration. We show that thermodynamically stable dispersion of nanoparticles into a polymeric liquid is enhanced for systems where the radius of gyration of the linear polymer is greater than the radius of the nanoparticle. Dispersed nanoparticles swell the linear polymer chains, resulting in a polymer radius of gyration that grows with the nanoparticle volume fraction. It is proposed that this entropically unfavorable process is offset by an enthalpy gain due to an increase in molecular contacts at dispersed nanoparticle surfaces as compared with the surfaces of phase-separated nanoparticles. Even when the dispersed state is thermodynamically stable, it may be inaccessible unless the correct processing strategy is adopted, which is particularly important for the case of fullerene dispersion into linear polymers.