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

Harmonic behavior of metallic glasses up to the metastable melt

In two amorphous alloys ZrTiCuNiBe and ZrAlNiCu coherent neutron scattering has been measured over five decades in energy, including measurements in the metastable melt of a metallic alloy more than 80 K above Tg. In the vibrational spectra a pronounced "boson" peak is found: Even in crystallized samples the density of states exceeds the Debye ω2 model, and in the amorphous state low-frequency vibrations are further enhanced. The peak position shows no dispersion in q, while intensities are strongly correlated with the static structure factor. Over the full energy range the temperature dependence is strictly harmonic. From high-energy resolution measurements we establish lower bounds for the temperatures at which structural α and fast β relaxation become observable

Two-body Pion Absorption on 3He^3He at Threshold

It is shown that a satisfactory explanation of the ratio of the rates of the reactions $^3He(\pi^-,nn)$ and $^3He(\pi^-,np)$ for stopped pions is obtained once the effect of the short range two-nucleon components of the axial charge operator for the nuclear system is taken into account. By employing realistic models for the nucleon-nucleon interaction in the construction of these components of the axial charge operator, the predicted ratios agree with the empirical value to within 10-20\%.Comment: 19, UHPHYDOR-94-

Faddeev calculations of break-up reactions with realistic experimental constraints

We present a method to integrate predictions from a theoretical model of a reaction with three bodies in the final state over the region of phase space covered by a given experiment. The method takes into account the true experimental acceptance, as well as variations of detector efficiency, and eliminates the need for a Monte-Carlo simulation of the detector setup. The method is applicable to kinematically complete experiments. Examples for the use of this method include several polarization observables in dp break-up at 270 MeV. The calculations are carried out in the Faddeev framework with the CD Bonn nucleon-nucleon interaction, with or without the inclusion of an additional three-nucleon force.Comment: 18 pages, 9 figure

Spin correlations in p⃗p⃗→pnπ+\vec{p}\vec{p}\to pn\pi^{+} pion production near threshold

A first measurement of longitudinal as well as transverse spin correlation coefficients for the reaction $\vec{p}\vec{p}\to pn\pi^+$ was made using a polarized proton target and a polarized proton beam. We report kinematically complete measurements for this reaction at 325, 350, 375 and 400 MeV beam energy. The spin correlation coefficients $A_{xx}+A_{yy}, A_{xx}-A_{yy}, A_{zz}, A_{xz},$ and the analyzing power $A_{y},$ as well as angular distributions for $\sigma(\theta_{\pi})$ and the polarization observables $A_{ij}(\theta_{\pi})$ were extracted. Partial wave cross sections for dominant transition channels were obtained from a partial wave analysis that included the transitions with final state angular momenta of $l\leq 1$. The measurements of the ${\vec{p}\vec{p}\to pn\pi^{+}}$ polarization observables are compared with the predictions from the J\"ulich meson exchange model. The agreement is very good at 325 MeV, but it deteriorates increasingly for the higher energies. At all energies agreement with the model is better than for the reaction ${\vec{p}\vec{p}\to pp\pi^{0}}$.Comment: Preprint, 21 pp, submitted to Phys. Rev. C. Keywords: Mesons, Polarization, Spin Correlations, Few body system

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

Cross section and analyzing power of pol{p}p -> pn pi+ near threshold

The cross section and analyzing power of the pol{p}p -> pn pi+ reaction near threshold are estimated in terms of data obtained from the pol{p}p -> d pi+ and pp -> pp pi0 reactions. A simple final state interaction theory is developed which depends weakly upon the form of the pion-production operator and includes some Coulomb corrections. Within the uncertainties of the model and the input data, the approach reproduces well the measured energy dependence of the total cross section and the proton analyzing power at a fixed pion c.m. angle of 90deg, from threshold to T_p = 330 MeV. The variation of the differential cross section with pion angle is also very encouraging.Comment: 20 pages, Latex including 4 eps figure

Indomethacin decreases viscosity of gallbladder bile in patients with cholesterol gallstone disease

There is experimental evidence that inhibition of cyclooxygenase with nonsteroidal anti-inflammatory drugs may decrease cholesterol gall-stone formation and mitigate biliary pain in gall-stone patients. The mechanisms by which NSAIDs exert these effect are unclear. In a prospective, controlled clinical trial we examined the effects of oral indomethacin on the composition of human gall-bladder bile. The study included 28 patients with symptomatic cholesterol or mixed gallstones. Of these, 8 were treated with 3 × 25 mg indomethacin daily for 7 days prior to elective cholecystectomy while 20 received no treatment and served as controls. Bile and tissue samples from the gallbladder were obtained during cholecystectomy. Indomethacin tissue levels in the gallbladder mucosa, as assessed by HPLC, were 1.05±0.4 ng/mg wet weight, a concentration known to inhibit effectively cyclooxygenase activity. Nevertheless, no differences between the treated and untreated groups were found in the concentrations of biliary mucus glycoprotein (0.94±0.27 versus 0.93±0.32 mg/ml) or total protein (5.8±0.9 versus 6.4±1.3 mg/ml), cholesterol saturation (1.3±0.2 versus 1.5±0.2), or nucleation time (2.0±3.0 versus 1.5±2.0 days). However, biliary viscosity, measured using a low-shear rotation viscosimeter, was significantly lower in patients receiving indomethacin treatment (2.9±0.6 versus 5.6±1.2 mPa.s; P < 0.02). In conclusion, in man oral indomethacin decreases bile viscosity without alteration of bile lithogenicity or biliary mucus glycoprotein content. Since mucus glycoproteins are major determinants of bile viscosity, an alteration in mucin macromolecular composition may conceivably cause the indomethacin-induced decrease in biliary viscosity and explain the beneficial effects of nonsteroidal anti-inflammatory drugs in gallstone disease

Heavy Quark diffusion from lattice QCD spectral functions

We analyze the low frequency part of charmonium spectral functions on large lattices close to the continuum limit in the temperature region $1.5\lesssim T/T_c\lesssim 3$ as well as for $T \simeq 0.75T_c$. We present evidence for the existence of a transport peak above $T_c$ and its absence below $T_c$. The heavy quark diffusion constant is then estimated using the Kubo formula. As part of the calculation we also determine the temperature dependence of the signature for the charmonium bound state in the spectral function and discuss the fate of charmonium states in the hot medium.Comment: 4 pages, Proceedings for Quark Matter 2011 Conference, May 23-28, 2011, Annecy, Franc