A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equation for neutral and ionic solutions, respectively. In the present work solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented to the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of a ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency, and allow for the treatment of different boundary conditions, as for example surface systems. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes

Optimal Control of Superconducting N-level quantum systems

We consider a current-biased dc SQUID in the presence of an applied time-dependent bias current or magnetic flux. The phase dynamics of such a Josephson device is equivalent to that of a quantum particle trapped in a $1-$D anharmonic potential, subject to external time-dependent control fields, {\it i.e.} a driven multilevel quantum system. The problem of finding the required time-dependent control field that will steer the system from a given initial state to a desired final state at a specified final time is formulated in the framework of optimal control theory. Using the spectral filter technique, we show that the selected optimal field which induces a coherent population transfer between quantum states is represented by a carrier signal having a constant frequency but which is time-varied both in amplitude and phase. The sensitivity of the optimal solution to parameter perturbations is also addressed

Myrtucommulone from Myrtus communis exhibits potent anti-inflammatory effectiveness in vivo.

Myrtucommulone a nonprenylated acylphloroglucinol contained in the leaves of myrtle (Myrtus communis), has been reported to suppress the biosynthesis of eicosanoids by inhibition of 5-lipoxygenase and cyclooxygenase-1 in vitro and to inhibit the release of elastase and the formation of reactive oxygen species in activated polymorphonuclear leukocytes. Here, in view of the ability of MC to suppress typical proinflammatory cellular responses in vitro, we have investigated the effects of MC in in vivo models of inflammation. MC was administered to mice intraperitoneally, and paw edema and pleurisy were induced by the subplantar and intrapleural injection of carrageenan, respectively. MC (0.5, 1.5, and 4.5 mg/kg i.p.) reduced the development of mouse carrageenan-induced paw edema in a dose-dependent manner. Moreover, MC (4.5 mg/kg i.p. 30 min before and after carrageenan) exerted anti-inflammatory effects in the pleurisy model. In particular, 4 h after carrageenan injection in the pleurisy model, MC reduced: 1) the exudate volume and leukocyte numbers; 2) lung injury (histological analysis) and neutrophil infiltration (myeloperoxidase activity); 3) the lung intercellular adhesion molecule-1 and P-selectin immunohistochemical localization; 4) the cytokine levels (tumor necrosis factor-α and interleukin-1 β in the pleural exudate and their immunohistochemical localization in the lung; 5) the leukotriene B 4, but not prostaglandin E2, levels in the pleural exudates; and 6) lung peroxidation (thiobarbituric acid-reactant substance) and nitrotyrosine and poly (ADP-ribose) immunostaining. In conclusion, our results demonstrate that MC exerts potent anti-inflammatory effects in vivo and offer a novel therapeutic approach for the management of acute inflammation. Copyright © 2009 by The American Society for Pharmacology and Experimental Therapeutics

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations

By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE) functional and demonstrate that they exhibit excellent accuracy. Our benchmarks for the G2-1 test set show average atomization energy errors of only half a kcal/mol. The pseudopotentials also remain highly reliable for high pressure phases of crystalline solids. When supplemented by empirical dispersion corrections the average error in the interaction energy between molecules is also about half a kcal/mol. The accuracy that can be obtained by these pseudopotentials in combination with a systematic basis set is well superior to the accuracy that can be obtained by commonly used medium size Gaussian basis sets in all-electron calculations.Comment: 11 pages, 10 figure

Systematic analysis of SNR in bipartite Ghost Imaging with classical and quantum light

We present a complete and exhaustive theory of signal-to-noise-ratio in bipartite ghost imaging with classical (thermal) and quantum (twin beams) light. The theory is compared with experiment for both twin beams and thermal light in a certain regime of interest

Biphoton compression in standard optical fiber: exact numerical calculation

Generation of two-photon wavepackets, produced by spontaneous parametric down conversion in crystals with linearly chirped quasi-phase matching grating, is analyzed. Although being spectrally broad, two-photon wavepackets produced this way are not Fourier transform limited. In the paper we discuss the temporal compression of the wavepackets, exploiting the insertion of a standard optical fiber in the path of one of the two photons. The effect is analyzed by means of full numerical calculation and the exact dispersion dependencies in both the crystal and the fiber are considered. The study opens the way to the practical realization of this idea.Comment: 10 pages, 16 figure

Free and glycosylated green leaf volatiles, lipoxygenase and alcohol dehydrogenase in defoliated Nebbiolo grapes during postharvest dehydration

none7noBackground and Aims: Nebbiolo grapes are used to produce Sfursat wine, following partial dehydration. This research aimed to clarify the influence of fruit exposure to light and postharvest water loss on the concentration of green leaf volatiles (GLVs) and lipoxygenase (LOX) and alcohol dehydrogenase (ADH) activity of grapes. Methods and Results: Nebbiolo grapes from Control vines (no defoliation) (ND) and from vines defoliated at fruitset (DFS) or defoliated post-veraison (DPV) were harvested at about 23°Brix and dehydrated at 10 and 20°C, 60% RH and air flow of 1.5 m/s. Berries were sampled at 10 and 20% mass loss (ML). Significant differences in crop yield, bunch mass and berry mass were observed. As expected, the higher the dehydration temperature, the faster the dehydration process: 20% ML at 20°C occurred between 18 and 25 days, the shortest time corresponding to ND and the longest to DFS; at 10°C, the dehydration lasted between 27 and 32 days. At 10°C, the ADH activity was almost double that at 20°C, and in DFS was much higher than in other samples. At harvest, LOX did not show any difference among the samples, while at 10°C and 10% ML, the enzyme activity increased significantly and then declined at 20% ML, especially in defoliated samples. At harvest, the total free GLVs associated with the metabolism of lipid oxidation were 9434, 7212 and 11 656 μg/kg dry weight (DW) in ND, DFS and DPV samples, respectively; the total bound GLVs lipid-derived were 7599, 18 486 and 15 409 μg/kg DW in ND, DFS and DPV samples, respectively. During dehydration at 10°C, the ML induced ADH + LOX activity, especially in defoliated samples, but the bound GLVs, produced by defoliation, greatly decreased. Conclusions: Defoliation affected the response of Nebbiolo grapes to dehydration temperature: postharvest cold stress (10°C) and ML induced glycosylation of GLVs, alcohol formation (via ADH) and membrane oxidation (via LOX); a further stress effect was observed with leaf removal, regardless of the time of application. Significance of the Study: The timing of defoliation and postharvest dehydration temperature are significant factors to mitigate the postharvest stress response of Nebbiolo grapes.openPiombino P.; Genovese A.; Rustioni L.; Moio L.; Failla O.; Bellincontro A.; Mencarelli F.Piombino, P.; Genovese, A.; Rustioni, L.; Moio, L.; Failla, O.; Bellincontro, A.; Mencarelli, F