Coarse Graining of Nonbonded Inter-particle Potentials Using Automatic Simplex Optimization to Fit Structural Properties

We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered in molecular dynamics simulations is reduced while conserving as many properties of the original substance as possible. We address the problem of finding nonbonded interaction parameters which reproduce structural properties from experiment or atomistic simulations. The approach consists of optimizing automatically nonbonded parameters using the simplex algorithm to fit structural properties like the radial distribution function as target functions. Moreover, any mix of structural and thermodynamic properties can be included in the target function. Different spherically symmetric inter-particle potentials are discussed. Besides demonstrating the method for Lennard--Jones liquids, it is applied to several more complex molecular liquids such as diphenyl carbonate, tetrahydrofurane, and monomers of poly(isoprene).Comment: 24 pages, 3 tables, 14 figures submitted to the Journal of Chemical Physics (JCP

Isogrid design handbook

Handbook has been published which presents information needed for design of isogrid triangular integral-stiffened structures. It develops equations, methods, and graphs to handle wide variety of loadings, materials, and geometry. Handbook is divided into seven sections. Handbook may be used by marine and civil engineers and by students and designers without access to computers

Polarization phenomena in the reaction NN to NNpi near threshold

First calculations for spin-dependent observables of the reactions $pp \to pp\pi^0$, $pp \to pn\pi^+$ and $pp \to d\pi^+$ near threshold are presented, employing the J\"ulich model for pion production. The influence of resonant (via the excitation of the $\Delta (1232)$) and non-resonant p-wave pion production mechanisms on these observables is examined. For the reactions $pp \to pn\pi^+$ and $pp \to d\pi^+$ nice agreement of our predictions with the presently available data on spin correlation coefficents is observed whereas for $pp \to pp\pi^0$ the description of the data is less satisfying.Comment: 10 pages, 4 figure

Heavy Meson Production in NN Collisions with Polarized Beam and Target -- A new facility for COSY

The study of near--threshold meson production in pp and pd collisions involving polarized beams and polarized targets offers the rare opportunity to gain insight into short--range features of the nucleon--nucleon interaction. The Cooler Synchrotron COSY at FZ--J\"ulich is a unique environment to perform such studies. Measurements of polarization observables require a cylindrically symmetrical detector, capable to measure the momenta and the directions of outgoing charged hadrons. The wide energy range of COSY leads to momenta of outgoing protons to be detected in a single meson production reaction between 300 and 2500 MeV/c. Scattering angles of protons to be covered extend to about $45^{\circ}$ in the laboratory system. An azimuthal angular coverage of the device around 98% seems technically achievable. The required magnetic spectrometer could consist of a superconducting toroid, providing fields around 3 T.Comment: 6 pages, 1 figure, submitted to Czechoslovak Journal of Physic

Growth modes of Fe(110) revisited: a contribution of self-assembly to magnetic materials

We have revisited the epitaxial growth modes of Fe on W(110) and Mo(110), and propose an overview or our contribution to the field. We show that the Stranski-Krastanov growth mode, recognized for a long time in these systems, is in fact characterized by a bimodal distribution of islands for growth temperature in the range 250-700°C. We observe firstly compact islands whose shape is determined by Wulff-Kaischev's theorem, secondly thin and flat islands that display a preferred height, ie independant from nominal thickness and deposition procedure (1.4nm for Mo, and 5.5nm for W on the average). We used this effect to fabricate self-organized arrays of nanometers-thick stripes by step decoration. Self-assembled nano-ties are also obtained for nucleation of the flat islands on Mo at fairly high temperature, ie 800°C. Finally, using interfacial layers and solid solutions we separate two effects on the preferred height, first that of the interfacial energy, second that of the continuously-varying lattice parameter of the growth surface.Comment: 49 pages. Invited topical review for J. Phys.: Condens. Matte

Measurement of Partial-Wave Contributions in pp --> pp pi^0

We report a measurement of the spin-dependent total cross section ratios delta_sigma_T/sigma_tot and delta_sigma_L/sigma_tot of the pp --> pp pi^0 reaction between 325 MeV and 400 MeV. The experiment was carried out with a polarized internal target in a storage ring. Non-vertical beam polarization was obtained by the use of solenoidal spin rotators. Near threshold, the knowledge of both spin-dependent total cross sections is sufficient to deduce the strength of certain participating partial waves, free of any model.Comment: 6 pages, 4 figure

Nano dust impacts on spacecraft and boom antenna charging

High rate sampling detectors measuring the potential difference between the main body and boom antennas of interplanetary spacecraft have been shown to be efficient means to measure the voltage pulses induced by nano dust impacts on the spacecraft body itself (see Meyer-Vernet et al, Solar Phys. 256, 463 (2009)). However, rough estimates of the free charge liberated in post impact expanding plasma cloud indicate that the cloud's own internal electrostatic field is too weak to account for measured pulses as the ones from the TDS instrument on the STEREO spacecraft frequently exceeding 0.1 V/m. In this paper we argue that the detected pulses are not a direct measure of the potential structure of the plasma cloud, but are rather the consequence of a transitional interruption of the photoelectron return current towards the portion of the antenna located within the expanding cloud

A broadband FFT spectrometer for radio and millimeter astronomy

The core architecture, tests in the lab and first results of a Fast Fourier Transform (FFT) spectrometer are described. It is based on a commercially available fast digital sampler (AC240) with an on-board Field Programmable Gate Array (FPGA). The spectrometer works continuously and has a remarkable total bandwidth of 1 GHz, resolved into 16384 channels. The data is sampled with 8 bits, yielding a dynamic range of 48 dB. An Allan time of more than 2000 s and an SFDR of 37 dB were measured. First light observations with the KOSMA telescope show a perfect spectrum without internal or external spurious signals.Comment: Astronomy and Astrophysics, in pres

Are the renormalized band widths in TTF-TCNQ of structural or electronic origin? - An angular dependent NEXAFS study

We have performed angle-dependent near-edge x-ray absorption fine structure measurements in the Auger electron yield mode on the correlated quasi-one-dimensional organic conductor TTF-TCNQ in order to determine the orientation of the molecules in the topmost surface layer. We find that the tilt angles of the molecules with respect to the one-dimensional axis are essentially the same as in the bulk. Thus we can rule out surface relaxation as the origin of the renormalized band widths which were inferred from the analysis of photoemission data within the one-dimensional Hubbard model. Thereby recent theoretical results are corroborated which invoke long-range Coulomb repulsion as alternative explanation to understand the spectral dispersions of TTF-TCNQ quantitatively within an extended Hubbard model.Comment: 6 pages, 5 figure