Pair diffusion, hydrodynamic interactions, and available volume in dense fluids

We calculate the pair diffusion coefficient D(r) as a function of the distance r between two hard-sphere particles in a dense monodisperse suspension. The distance-dependent pair diffusion coefficient describes the hydrodynamic interactions between particles in a fluid that are central to theories of polymer and colloid dynamics. We determine D(r) from the propagators (Green's functions) of particle pairs obtained from discontinuous molecular dynamics simulations. At distances exceeding 3 molecular diameters, the calculated pair diffusion coefficients are in excellent agreement with predictions from exact macroscopic hydrodynamic theory for large Brownian particles suspended in a solvent bath, as well as the Oseen approximation. However, the asymptotic 1/r distance dependence of D(r) associated with hydrodynamic effects emerges only after the pair distance dynamics has been followed for relatively long times, indicating non-negligible memory effects in the pair diffusion at short times. Deviations of the calculated D(r) from the hydrodynamic models at short distances r reflect the underlying many-body fluid structure, and are found to be correlated to differences in the local available volume. The procedure used here to determine the pair diffusion coefficients can also be used for single-particle diffusion in confinement with spherical symmetry.Comment: 6 pages, 5 figure

Scanner

An aerial vehicle rotating in gyroscopic fashion about one of its axes has an optical system which scans an area below the vehicle in determined relation to vehicle rotation. A sensing device is provided to sense the physical condition of the area of scan and optical means are associated to direct the physical intelligence received from the scan area to the sensing means. Means are provided to incrementally move the optical means through a series of steps to effect sequential line scan of the area being viewed keyed to the rotational rate of the vehicle

Resonant Scattering and Ly-alpha Radiation Emergent from Neutral Hydrogen Halos

With a state-of-the-art numerical method for solving the integral-differential equation of radiative transfer, we investigate the flux of the Ly$\alpha$ photon $\nu_0$ emergent from an optically thick halo containing a central light source. Our focus is on the time-dependent effects of the resonant scattering. We first show that the frequency distribution of photons in the halo are quickly approaching to a locally thermalized state around the resonant frequency, even when the mean intensity of the radiation is highly time-dependent. Since initial conditions are forgotten during the thermalization, some features of the flux, such as the two peak structure of its profile, actually are independent of the intrinsic width and time behavior of the central source, if the emergent photons are mainly from photons in the thermalized state. In this case, the difference $|\nu_{\pm}-\nu_0|$, where $\nu_{\pm}$ are the frequencies of the two peaks of the flux, cannot be less than $2$ times of Doppler broadening. We then study the radiative transfer in the case where the light emitted from the central source is a flash. We calculate the light curves of the flux from the halo. It shows that the flux is still a flash. The time duration of the flash for the flux, however, is independent of the original time duration of the light source but depends on the optical depth of the halo. Therefore, the spatial transfer of resonant photons is a diffusion process, even though it is not a purely Brownian diffusion. This property enables an optically thick halo to trap and store thermalized photons around $\nu_0$ for a long time after the cease of the central source emission. The photons trapped in the halo can yield delayed emission, of which the profile also shows typical two peak structure as that from locally thermalized photons. Possible applications of these results are addressed.Comment: 25 pages, 10 figures, accepted for publication in Ap

Thermal control surfaces experiment: Initial flight data analysis

The behavior of materials in the space environment continues to be a limiting technology for spacecraft and experiments. The thermal control surfaces experiment (TCSE) aboard the Long Duration Exposure Facility (LDEF) is the most comprehensive experiment flown to study the effects of the space environment on thermal control surfaces. Selected thermal control surfaces were exposed to the LDEF orbital environment and the effects of this exposure were measured. The TCSE combined in-space orbital measurements with pre and post-flight analyses of flight materials to determine the effects of long term space exposure. The TCSE experiment objective, method, and measurements are described along with the results of the initial materials analysis. The TCSE flight system and its excellent performance on the LDEF mission is described. A few operational anomalies were encountered and are discussed

Ion Sizes and Finite-Size Corrections for Ionic-Solvation Free Energies

Free energies of ionic solvation calculated from computer simulations exhibit a strong system size dependence. We perform a finite-size analysis based on a dielectric-continuum model with periodic boundary conditions. That analysis results in an estimate of the Born ion size. Remarkably, the finite-size correction applies to systems with only eight water molecules hydrating a sodium ion and results in an estimate of the Born radius of sodium that agrees with the experimental value.Comment: 2 EPS figure

Bayesian ensemble refinement by replica simulations and reweighting

We describe different Bayesian ensemble refinement methods, examine their interrelation, and discuss their practical application. With ensemble refinement, the properties of dynamic and partially disordered (bio)molecular structures can be characterized by integrating a wide range of experimental data, including measurements of ensemble-averaged observables. We start from a Bayesian formulation in which the posterior is a functional that ranks different configuration space distributions. By maximizing this posterior, we derive an optimal Bayesian ensemble distribution. For discrete configurations, this optimal distribution is identical to that obtained by the maximum entropy "ensemble refinement of SAXS" (EROS) formulation. Bayesian replica ensemble refinement enhances the sampling of relevant configurations by imposing restraints on averages of observables in coupled replica molecular dynamics simulations. We show that the strength of the restraint should scale linearly with the number of replicas to ensure convergence to the optimal Bayesian result in the limit of infinitely many replicas. In the "Bayesian inference of ensembles" (BioEn) method, we combine the replica and EROS approaches to accelerate the convergence. An adaptive algorithm can be used to sample directly from the optimal ensemble, without replicas. We discuss the incorporation of single-molecule measurements and dynamic observables such as relaxation parameters. The theoretical analysis of different Bayesian ensemble refinement approaches provides a basis for practical applications and a starting point for further investigations.Comment: Paper submitted to The Journal of Chemical Physics (15 pages, 4 figures); updated references; expanded discussions of related formalisms, error treatment, and ensemble refinement with and without replicas; appendi

Uncertainties in (E)UV model atmosphere fluxes

During the comparison of synthetic spectra calculated with two NLTE model atmosphere codes, namely TMAP and TLUSTY, we encounter systematic differences in the EUV fluxes due to the treatment of level dissolution by pressure ionization. Systematic differences may occur due to a code-specific cutoff frequency of the H I Lyman bound-free opacity. This is the case for TMAP and TLUSTY. Both codes predict the same flux level at wavelengths lower than about 1500 A for stars with effective temperatures below about 30000K only, if the same cutoff frequency is chosen. In the case of Sirius B, we demonstrate an uncertainty in modeling the EUV flux reliably in order to challenge theoreticians to improve the theory of level dissolution. The theory of level dissolution in high-density plasmas, which is available for hydrogen only should be generalized to all species. Especially, the cutoff frequencies for the bound-free opacities should be defined in order to make predictions of UV fluxes more reliable.Comment: 3 pages, 5 figure