Water Permeation Through DMPC Lipid Bilayers using Polarizable Charge Equilibration Force Fields

We investigate permeation energetics of water entering a model dimyristoylphosphatidylcholine (DMPC) bilayer via molecular dynamics simulations using polarizable Charge Equilibration (CHEQ) models. Potentials of mean force show 4.5-5.5 kcal/mol barriers for water permeation into bilayers. Barriers are highest when water coordination within the bilayer is prevented, and also when using force fields that accurately reproduce experimental alkane hydration free energies. The magnitude of the average water dipole moment decreases from 2.6 Debye (in bulk) to 1.88 Debye (in membrane interior). This variation correlates with the change in a water molecule's coordination number.     

Nef cone volumes and discriminants of abelian surfaces

The nef cone volume appeared first in work of Peyre in a number-theoretic context on Fano varieties, and was then studied by Derenthal and co-authors in a series of papers on del Pezzo surfaces. The idea was subsequently extended to also measure the Zariski chambers of del Pezzo surfaces. We start in this paper to explore the possibility to use this attractive concept to effectively measure the size of the nef cone on algebraic surfaces in general. This provides an interesting way of measuring in how big a space an ample line bundle can be moved without destroying its positivity. We give here complete results for simple abelian surfaces that admit a principal polarization and for products of elliptic curves.     

Electronic structure of single crystal UPd3, UGe2, and USb2 from hard X-ray and angle-resolved photoelectron spectroscopy

Electronic structure of single crystal UPd₃, UGe₂, and USb₂ has been measured from hard X-ray photoelectron spectroscopy (HAXPES) with 7.6 keV photons at the European Synchrotron Radiation Facility (ESRF). Lower photon energy angle-resolved photoelectron spectroscopy (ARPES) was also performed at the Synchrotron Radiation Center (SRC). Herein the following results are presented: (i) ARPES results demonstrate hybridization between the U 5f and Pd 4d electrons within UPd₃. (ii) The greatly reduced surface sensitivity of HAXPES enabled observation of the bulk core levels in spite of surface oxidation. Photoelectron mean-free-path versus oxide layer thickness considerations were used to model the effectiveness of HAXPES for probing bulk features of in-air cleaved samples. (iii) Two distinct features separated by 800 meV were observed for the Sb 3d core level. These two features are attributed to manifestations of two distinct Sb sites within the USb₂ single crystal as supported by consideration of interatomic distances and enthalpy-of-formation. (iv) Doniach–Sunjic line shape analysis of core level spectral features revealed correlations between asymmetry coefficients and 5f localization.     

Characterization of InGaAs and InGaAsN semiconductor saturable absorber mirrors for high-power mode-locked thin-disk lasers

We report a comparative study of carrier dynamics in semiconductor saturable absorber mirrors (SESAMs) containing InGaAs quantum wells and InGaAsN quantum wells (QWs). The static and dynamic reflectivity spectra were measured with a Fourier-transform-infrared-spectrometer and a pump-probe setup, respectively. The influence of rapid thermal annealing (RTA) on carrier dynamics was studied. Due to the reduction of defect states by RTA we observed an increase of the static reflectivity and an increase of the electron–hole recombination time.