Parallel computing and molecular dynamics of biological membranes

In this talk I discuss the general question of the portability of Molecular Dynamics codes for diffusive systems on parallel computers of the APE family. The intrinsic single precision arithmetics of the today available APE platforms does not seem to affect the numerical accuracy of the simulations, while the absence of integer addressing from CPU to individual nodes puts strong constraints on the possible programming strategies. Liquids can be very satisfactorily simulated using the "systolic" method. For more complex systems, like the biological ones at which we are ultimately interested in, the "domain decomposition" approach is best suited to beat the quadratic growth of the inter-molecular computational time with the number of elementary components of the system. The promising perspectives of using this strategy for extensive simulations of lipid bilayers are briefly reviewed.Comment: 4 pages LaTeX, 2 figures included, espcrc2.sty require

Polyhedral units and network connectivity in calcium aluminosilicate glasses from high-energy x-ray diffraction

Structure factors for Cax/2AlxSi1-xO2 glasses (x=0,0.25,0.5,0.67) extended to a wave vector of magnitude Q= 40 1/A have been obtained by high-energy x-ray diffraction. For the first time, it is possible to resolve the contributions of Si-O, Al-O and Ca-O coordination polyhedra to the experimental atomic pair distribution functions (PDF). It has been found that both Si and Al are four-fold coordinated and so participate in a continuous tetrahedral network at low values of x. The number of network breaking defects in the form of non-bridging oxygens (NBO's) increases slowly with x until x=0.5 (NBO's ~ 10% at x=0.5). By x=0.67 the network breaking defects become significant as evidenced by the significant drop in the average coordination number of Si. By contrast, Al-O tetrahedra remain free of NBO's and fully integrated in the Al/Si-O network for all values of x. Calcium maintains a rather uniform coordination sphere of approximately 5 oxygen atoms for all values of x. The results suggest that not only Si/Al-O tetrahedra but Ca-O polyhedra, too, play a role in determining the glassy structure

Lifetime measurement of excited low-spin states via the (p,p′γ(p,p^{\prime}\gamma) reaction

In this article a method for lifetime measurements in the sub-picosecond regime via the Doppler-shift attenuation method (DSAM) following the inelastic proton scattering reaction is presented. In a pioneering experiment we extracted the lifetimes of 30 excited low-spin states of $^{96}$Ru, taking advantage of the coincident detection of scattered protons and de-exciting $\gamma$-rays as well as the large number of particle and $\gamma$-ray detectors provided by the SONIC@HORUS setup at the University of Cologne. The large amount of new experimental data shows that this technique is suited for the measurement of lifetimes of excited low-spin states, especially for isotopes with a low isotopic abundance, where $(n,n^{\prime}\gamma$) or - in case of investigating dipole excitations - ($\gamma,\gamma^{\prime}$) experiments are not feasible due to the lack of sufficient isotopically enriched target material

Transition rates and nuclear structure changes in mirror nuclei 47Cr and 47V

Lifetime measurements in the mirror nuclei 47Cr and 47V were performed by means of the Doppler-shift attenuation method using the multidetector array EUROBALL, in conjunction with the ancillary detectors ISIS and the Neutron Wall. The determined transition strengths in the yrast cascades are well described by full pf shell model calculations.Comment: Latex2e, 11 pages, 3 figure

High real-space resolution measurement of the local structure of Ga_1-xIn_xAs using x-ray diffraction

High real-space resolution atomic pair distribution functions (PDF)s from the alloy series Ga_1-xIn_xAs have been obtained using high-energy x-ray diffraction. The first peak in the PDF is resolved as a doublet due to the presence of two nearest neighbor bond lengths, Ga-As and In-As, as previously observed using XAFS. The widths of nearest, and higher, neighbor pairs are analyzed by separating the strain broadening from the thermal motion. The strain broadening is five times larger for distant atomic neighbors as compared to nearest neighbors. The results are in agreement with model calculations.Comment: 4 pages, 5 figure

Testing 6,8^{6,8}He density distributions by calculations of total reaction cross-sections of 6,8^{6,8}He+28^{28}Si

Calculations of the $^{6,8}$He + $^{28}$Si total reaction cross sections at intermediate energies are performed on the basis of the Glauber-Sitenko microscopic optical-limit model. The target-nucleus density distribution is taken from the electron-nucleus scattering data, and the $^{6,8}$He densities are used as they are derived in different models. The results of the calculations are compared with the existing experimental data. The effects of the density tails of the projectile nuclei as well as the role of shell admixtures and short-range correlations are analyzed.Comment: 10 pages, 5 figures. Submitted to the International Journal of Modern Physics

New Discrete Basis for Nuclear Structure Studies

A complete discrete set of spherical single-particle wave functions for studies of weakly-bound many-body systems is proposed. The new basis is obtained by means of a local-scale point transformation of the spherical harmonic oscillator wave functions. Unlike the harmonic oscillator states, the new wave functions decay exponentially at large distances. Using the new basis, characteristics of weakly-bound orbitals are analyzed and the ground state properties of some spherical doubly-magic nuclei are studied. The basis of the transformed harmonic oscillator is a significant improvement over the harmonic oscillator basis, especially in studies of exotic nuclei where the coupling to the particle continuum is important.Comment: 13 pages, RevTex, 6 p.s. figures, submitted to Phys. Rev.