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

Effective boost and "point-form" approach

Triangle Feynman diagrams can be considered as describing form factors of states bound by a zero-range interaction. These form factors are calculated for scalar particles and compared to point-form and non-relativistic results. By examining the expressions of the complete calculation in different frames, we obtain an effective boost transformation which can be compared to the relativistic kinematical one underlying the present point-form calculations, as well as to the Galilean boost. The analytic expressions obtained in this simple model allow a qualitative check of certain results obtained in similar studies. In particular, a mismatch is pointed out between recent practical applications of the point-form approach and the one originally proposed by Dirac.Comment: revised version as accepted for publicatio

ToF-SIMS depth profiling analysis of the uptake of Ba2+ and Co2+ ions by natural kaolinite clay

The sorption behavior of Ba2+ and Co2+ ions on a natural clay sample rich in kaolinite was studied using time-of-flight secondary ion mass spectrometry (ToF-SIMS). Depth profiling at 10-Å steps was performed up to a 70-Å matrix depth of the clay prior to and following sorption. The results showed that Co2+ is sorbed in slightly larger quantities than Ba2+, with significant numbers of ions fixed on the outermost surface of the clay. Depletion of the ions K+, Mg 2+, and Ca2+ from the clay lattice was observed to accompany enrichment with Co2+ and Ba2+ ions. The data obtained using X-ray powder diffraction (XRPD) and scanning electron microscopy (SEM) indicated insignificant structural and morphological changes in the lattice of the clay upon sorption of both Ba2+ and Co2+ ions. Analysis using energy dispersive X-ray spectroscopy (EDS) showed that the average atomic percentage (±S.D.) of Ba and Co on kaolinite surface were 0.49±0.11 and 0.61±0.19, respectively, indicating a limited uptake capacity of natural kaolinite for both ions. © 2004 Elsevier Inc. All rights reserved

X-ray photoelectron spectroscopic investigation of conducting polymer blends

Electrochemically prepared films of conducting polymers of polypyrrole and polythiophene and their blends with polyamide have been investigated by X-ray photoelectron spectroscopy. In the N1s region of the spectra of films containing polypyrrole the peak corresponding to N+ at 402.0 eV is separated from that of neutral N. The intensity of the N+ peak can be correlated with the electrical conductivity of the films and the spectroscopically derived ratio of F/N+ is close to 4 indicating that one BF4 - dopant ion is incorporated for every oxidized nitrogen center. In the spectra of films of polythiophene and its blends peaks corresponding to S and S+ can not be resolved but again the F/C ratio correlates with the electrical conductivity. © Springer-Verlag 1996

TOF-SIMS study of Cs+ sorption on natural kaolinite

The sorption of Cs+ on natural kaolinite has been studied using time-of-flight secondary ion mass spectrometry (TOF-SIMS). Depth profiling up to 70 Å was performed to study the change in the amount of sorbed Cs+ as a function of depth in the kaolinite matrix. Quantitative determination of the amounts of primary cations in the kaolinite structure before and after sorption of Cs+ ions was carried out to identify which cations are possibly taking part in the sorption process. The experimental results showed that large amounts of Cs+ are sorbed onto the surface of kaolinite and that sorption decreases sharply over the first 10-Å depth. The fact that kaolinite surface was negatively charged under the operating pH indicates that physisorption has an important contribution to the sorption process. The results also showed that Na+, K+, Li+, Ca2+, Mg2+ and Fe3+ were involved in the sorption process with Cs+ and that the total decrease in the amounts of these cations is close to the amount of sorbed Cs+, suggesting that ion exchange is the dominant sorption mechanism. Copyright (C) 1999 Elsevier Science B.V. All rights reserved

Management plan for the procurement of shipping casks required to service proposed federal waste repositories

Development of transportation systems to move radioactive waste and unreprocessed spent fuel to proposed federal waste repositories is an integral part of the National Waste Terminal Storage Program. To meet this requirement, shipping casks must be designed, licensed, and fabricated. To assist the manager charged with this responsibility, a Cask Procurement Plan has been formulated. This plan is presented as a logic diagram that is suitable for computer analysis. In addition to the diagram, narrative material that describes various activities in the plan is also included. A preliminary computer analysis of the logic diagram indicates that, depending on the result of several decisions which must be made during the course of the work, the latest start dates which will allow prototype delivery of all types of casks by December 1985, range from November 1977 to March 1982. Document type: Repor

Electron spectroscopic investigation of Sn coatings on glasses

Float glasses of different thicknesses and a conducting tin oxide glass have been investigated using Photo and Auger Electron Spectroscopy induced by AlKα X-rays. On the basis of measured chemical XPS shifts in the binding energies the chemical state of Sn (+2 or +4) incorporated on the float glasses could not be assigned. The use of the Auger parameter allows to separate relaxation and chemical contributions. The derived true chemical shifts of Sn on float-glasses are larger than those of SnO and/or SnO2 due to the larger ionic environment of the glass matrix. Ar+ or HF etching reveals that the concentration of Sn decreases exponentially as a function of depth from the surface. © Springer-Verlag 1996

Form factors in RQM approaches: constraints from space-time translations

Different relativistic quantum mechanics approaches have recently been used to calculate properties of various systems, form factors in particular. It is known that predictions, which most often rely on a single-particle current approximation, can lead to predictions with a very large range. It was shown that accounting for constraints related to space-time translations could considerably reduce this range. It is shown here that predictions can be made identical for a large range of cases. These ones include the following approaches: instant form, front form, and "point-form" in arbitrary momentum configurations and a dispersion-relation approach which can be considered as the approach which the other ones should converge to. This important result supposes both an implementation of the above constraints and an appropriate single-particle-like current. The change of variables that allows one to establish the equivalence of the approaches is given. Some points are illustrated with numerical results for the ground state of a system consisting of scalar particles.Comment: 37 pages, 7 figures; further comments in ps 16 and 19; further references; modified presentation of some formulas; corrected misprint

The large-scale energetic ion layer in the high latitude Jovian magnetosphere as revealed by Ulysses/HI-SCALE cross-field intensity-gradient measurements

Ulysses investigated the high latitude Jovian magnetosphere for a second time after Pioneer 11 mission and gave us the opportunity to search the structure and the dynamics of this giant magnetosphere above the magnetodisc. Kivelson(1976) and Kennel & Coroniti(1979) reported that Pioneer 11 observed energetic particle intensities at high latitudes at the same level with those measured in the plasma sheet and inferred that they were not consistent with the magnetodisc model. Ulysses observations supported the idea about a large-scale layer of energetic ions and electrons in the outer high latitude Jovian magnetosphere (Cowley et al.1996; Anagnostopoulos et al. 2001). This study perform a number of further tests for the existence of the large scale layer of energetic ions in the outer high latitude Jovian magnetosphere by studying appropriate cross-B field anisotropies in order to monitor the ion northward/southward intensity gradients. In particular, we examined Ulysses/HI-SCALE observations of energetic ions with large gyro-radius (0.5-1.6MeV protons and >2.5MeV heavy(Z>5) ions) in order to compare instant intensity changes with remote sensing intensity gradients. Our analysis confirms the existence of an energetic particle layer in the north hemisphere, during the inbound trajectory of Ulysses traveling at moderate latitudes, and in the south high-latitude duskside magnetosphere, during the outbound segment of the spacecraft trajectory. Our Ulysses/HI-SCALE data analysis also provides evidence for the detection of an energetic proton magnetopause boundary layer during the outbound trajectory of the spacecraft. During Ulysses flyby of Jupiter the almost permanent appearance of alternative northward and southward intensity gradients suggests that the high latitude layer appeared to be a third major area of energetic particles, which coexisted with the radiation belts and the magnetodisc.Comment: 37 pages, 11 figures, 1 tabl

Surface spectroscopic studies of Cs+, and Ba2+ sorption on chlorite-illite mixed clay

The sorption behavior of Cs+, and Ba2+ on natural clay was investigated using ToF-SIMS, XPS, and XRD. The natural clay was composed mainly of chlorite and illite in addition to quartz and calcite. Depth profiling up to 70 Å was performed at 10 Å steps utilizing ToF-SIMS to study the amount of sorbed Cs+ and Ba2+ as a function of depth in the clay matrix. The results suggest that Cs+ and Ba2+ ions were sorbed primarily by ion exchange coupled with hydrolytic sorption. According to ToF-SIMS and XPS results, the total sorbed amount of Ba2+ was larger than that of Cs+. Quantitative determination of the primary cations within the analyzed clay before and after sorption indicated that for Ba2+ sorption, Ca2+, Mg2+ and for Cs+ sorption Ca2+, K+ were the major exchanging ions. The XRD spectra of Ba-sorbed clay contained new peaks that were identified as BaCO3