The elastic scattering of π+ and π− by 16O and 40Ca across the (3,3) resonance

Results are reported for the elastic scattering of π⁺ and π^? by ¹⁶O and ⁴⁰Ca between 115 MeV and 240 MeV. Large differences between the π⁺ and π^? cross sections are observed up to large angles which are substantially explained by simple Coulomb effects.     

Inverse limits on using piecewise linear unimodal bonding maps

In this paper we investigate inverse limits on using a single bonding map chosen from a two-parameter family of piecewise linear unimodal bonding maps. This investigation focuses on the parameter values at the boundary between an hereditarily decomposable inverse limit and an inverse limit containing an indecomposable continuum.

     

Speciation, luminescence, and alkaline fluorescence quenching of 4-(2-methylbutyl)aminodipicolinic acid (H2MEBADPA)

4-(2-Methylbutyl)aminodipicolinic acid (H(2)MEBADPA) has been synthesized and fully characterized in terms of aqueous phase protonation constants (pK(a)'s) and photophysical measurements. The pK(a)'s were determined by spectrophotometric titrations, utilizing a fully sealed titration system. Photophysical measurements consisted of room temperature fluorescence and frozen solution phosphorescence as well as quantum yield determinations at various pH, which showed that only fully deprotonated MEBADPA(2-) is appreciably emissive. The fluorescence of MEBADPA(2-) has been determined to be quenched by hydroxide and methoxide anions, most likely through base-catalyzed excited-state tautomerism or proton transfer. This quenching phenomenon has been quantitatively explored through steady-state and time-resolved fluorescence measurements. Utilizing the determined pK(a)s and quenching constants, the fluorescent intensity of MEBADPA(2-) has been successfully modeled as a function of pH.     

Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane–water partition coefficients

The importance of membrane‐water partition coefficients led to the recent extension of the conductor‐like screening model for realistic solvation (COSMO‐RS) to micelles and biomembranes termed COSMOmic. Compared to COSMO‐RS, this new approach needs structural information to account for the anisotropy of colloidal systems. This information can be obtained from molecular dynamics (MD) simulations. In this work, we show that this combination of molecular methods can efficiently be used to predict partition coefficients with good agreement to experimental data and enables screening studies. However, there is a discrepancy between the amount of data generated by MD simulations and the structural information needed for COSMOmic. Therefore, a new scheme is presented to extract data from MD trajectories for COSMOmic calculations. In particular, we show how to calculate the system structure from MD, the influence of lipid conformers, the relation to the COSMOmic layer size, and the water/lipid ratio impact. For a 1,2‐dimyristoyl‐sn‐glycero‐3‐phosphocholine (DMPC) bilayer, 66 partition coefficients for various solutes were calculated. Further, 52 partition coefficients for a 1‐palmitoyl‐2‐oleoyl‐sn‐glycero‐3‐phosphocholine (POPC) bilayer system were calculated. All these calculations were compared to experimental data. © 2013 Wiley Periodicals, Inc.     

Free-surface flows under impacting droplets

A numerical method which fulfils the free-surface boundary conditions and extrapolates the fluid velocity into empty grid cells outside the fluid region on a fixed Cartesian grid system is presented. The complex, three-dimensional, vortex structures formed via surface/vortex interaction and induction between vortices have been computed using the proposed technique implemented within a level-set method for both vertical and oblique droplet impacts in incompressible fluids. The present results have been validated through numerical tests which confirm zero tangential shear at the free-surface and comparisons with experimental observations of cavity and vortex ring formation underneath the impact location. In some cases, transitions from a concentric vortex ring to a fully three-dimensional vortex structure has been confirmed. Whilst the primary vortex ring is initiated at the highly curved contact surface between the droplet and receiving surface, azimuthal instabilities are manifested in the shear layer around the cavity crater developing after the vertical impact, resulting in axial counter-rotating vorticity between the cavity and descending vortex ring. Underlying mechanisms which induce local deformation of the free-surface, creating a so-called scar, due to the sub-surface vortices at the oblique impacts are also discussed.