Optimierte Bestimmung der unterirdischen Pflanzenbiomasse in Theorie und Praxis

Will man den C oder N Eintrag von Pflanzen ermitteln, muss die unterirdische Pflanzenbiomasse möglichst exakt bestimmt werden. Diese besteht aus der Rhizodeposition und dem Wurzelsystem einer Pflanze. Als Rhizodeposition wird die Abgabe von organischen und anorganischen Verbindungen bezeichnet. Sie setzt sich unter anderem aus Wurzelfragmenten, Wurzelrandzellen, Wurzelexudaten und Lysaten zusammen. Auf Grund einer fehlenden Wurzelraumbegrenzung, ist die Erfassung des vollständigen Wurzelsystems einer Pflanze im Freiland problematisch. Zur Quantifizierung von Wurzelsystemen sind jedoch Freilandversuche stets Gefäßversuchen vorzuziehen, da nur so ein ungestörtes Wurzelwachstum erreicht werden kann. Als Konsequenz lassen sich unterschiedliche Wurzel-Spross-Verhältnisse in Gefäß- und Freilandversuchen feststellen. Verlagerungsprozesse innerhalb der Pflanze können zusätzlich die Berechnung der Rhizodeposition beeinflussen und so zur Über- oder Unterschätzung der unterirdischen Pflanzenbiomasse führen. Ziel war daher ein Beprobungsschema zu entwickeln, welches es ermöglicht die Wurzelbiomasse im Freiland zu erfassen und unterschiedliche Berechnungsmethoden der Rhizodeposition zu vergleichen. Hierfür wurden sowohl im Gefäß als auch im Freiland Erbsen mittels Dochtmethode mit multiplen 13C und 15N-Pulsen markiert, wodurch eine annähernd kontinuierliche Markierung simuliert wurde. Die Wurzelbiomasse der Erbse wurde im Freiland bestimmt, indem Unterproben mit einem definierten Volumen in 3 festgelegten Positionen im Bestand genommen wurden (direkt auf einer Pflanze; zwischen 2 Pflanzen in der Reihe; in der Mitte von 4 Pflanzen zwischen 2 Reihen). Durch die unterschiedliche Gewichtung der Positionen, die sich aus dem Beprobungsdurchmesser und dem Pflanze-/Reihenabstand ergaben, konnte die vollständige Wurzelbiomasse bestimmt werden. Die Rhizodeposition wurde mit einer Massenbilanz (1) und mit der Janzen und Bruinsma Methode (2) ermittelt. Zum Zeitpunkt der Blüte waren die Wurzelbiomasse und das Wurzel-Spross-Verhältnis im Feld um ein vielfaches Größer verglichen mit dem Gefäß. Bei der Berechnung nach Janzen und Bruinsma können Verlagerungsprozesse während der Blüte zur Überschätzung der Rhizodeposition führen. Erfolgt eine kontinuierliche Markierung über den gesamten Vegetationsverlauf, so kann die Rhizodeposition am Kulturende sowohl nach Janzen und Bruinsma als auch mit der Massenbilanz berechnet werden

Semi- and Non-relativistic Limit of the Dirac Dynamics with External Fields

We show how to approximate Dirac dynamics for electronic initial states by semi- and non-relativistic dynamics. To leading order, these are generated by the semi- and non-relativistic Pauli hamiltonian where the kinetic energy is related to $\sqrt{m^2 + \xi^2}$ and $\xi^2 / 2m$, respectively. Higher-order corrections can in principle be computed to any order in the small parameter v/c which is the ratio of typical speeds to the speed of light. Our results imply the dynamics for electronic and positronic states decouple to any order in v/c << 1. To decide whether to get semi- or non-relativistic effective dynamics, one needs to choose a scaling for the kinetic momentum operator. Then the effective dynamics are derived using space-adiabatic perturbation theory by Panati et. al with the novel input of a magnetic pseudodifferential calculus adapted to either the semi- or non-relativistic scaling.Comment: 42 page

Hydrodynamic simulations with the Godunov SPH

We present results based on an implementation of the Godunov Smoothed Particle Hydrodynamics (GSPH), originally developed by Inutsuka (2002), in the GADGET-3 hydrodynamic code. We first review the derivation of the GSPH discretization of the equations of moment and energy conservation, starting from the convolution of these equations with the interpolating kernel. The two most important aspects of the numerical implementation of these equations are (a) the appearance of fluid velocity and pressure obtained from the solution of the Riemann problem between each pair of particles, and (b the absence of an artificial viscosity term. We carry out three different controlled hydrodynamical three-dimensional tests, namely the Sod shock tube, the development of Kelvin-Helmholtz instabilities in a shear flow test, and the "blob" test describing the evolution of a cold cloud moving against a hot wind. The results of our tests confirm and extend in a number of aspects those recently obtained by Cha (2010): (i) GSPH provides a much improved description of contact discontinuities, with respect to SPH, thus avoiding the appearance of spurious pressure forces; (ii) GSPH is able to follow the development of gas-dynamical instabilities, such as the Kevin--Helmholtz and the Rayleigh-Taylor ones; (iii) as a result, GSPH describes the development of curl structures in the shear-flow test and the dissolution of the cold cloud in the "blob" test. We also discuss in detail the effect on the performances of GSPH of changing different aspects of its implementation. The results of our tests demonstrate that GSPH is in fact a highly promising hydrodynamic scheme, also to be coupled to an N-body solver, for astrophysical and cosmological applications. [abridged]Comment: 19 pages, 13 figures, MNRAS accepted, high resolution version can be obtained at http://adlibitum.oats.inaf.it/borgani/html/papers/gsph_hydrosim.pd

Electron affinities of the first- and second- row atoms: benchmark ab initio and density functional calculations

A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets of $spdfgh$ and $spdfghi$ quality, extrapolations to the 1-particle basis set limit, and a combination of the CCSD(T), CCSDT, and full CI electron correlation methods. Scalar relativistic and spin-orbit coupling effects were taken into account. On average, the best ab initio results agree to better than 0.001 eV with the most recent experimental results. Correcting for imperfections in the CCSD(T) method improves the mean absolute error by an order of magnitude, while for accurate results on the second-row atoms inclusion of relativistic corrections is essential. The latter are significantly overestimated at the SCF level; for accurate spin-orbit splitting constants of second-row atoms inclusion of (2s,2p) correlation is essential. In the DFT calculations it is found that results for the 1st-row atoms are very sensitive to the exchange functional, while those for second-row atoms are rather more sensitive to the correlation functional. While the LYP correlation functional works best for first-row atoms, its PW91 counterpart appears to be preferable for second-row atoms. Among ``pure DFT'' (nonhybrid) functionals, G96PW91 (Gill 1996 exchange combined with Perdew-Wang 1991 correlation) puts in the best overall performance. The best results overall are obtained with the 1-parameter hybrid modified Perdew-Wang (mPW1) exchange functionals of Adamo and Barone [J. Chem. Phys. {\bf 108}, 664 (1998)], with mPW1LYP yielding the best results for first-row, and mPW1PW91 for second-row atoms. Indications exist that a hybrid of the type $a$ mPW1LYP + $(1-a)$ mPW1PW91 yields better results than either of the constituent functionals.Comment: Phys. Rev. A, in press (revised version, review of issues concerning DFT and electron affinities added

Dynamic and volumetric variables reliably predict fluid responsiveness in a porcine model with pleural effusion

Background: The ability of stroke volume variation (SVV), pulse pressure variation (PPV) and global end-diastolic volume (GEDV) for prediction of fluid responsiveness in presence of pleural effusion is unknown. The aim of the present study was to challenge the ability of SVV, PPV and GEDV to predict fluid responsiveness in a porcine model with pleural effusions. Methods: Pigs were studied at baseline and after fluid loading with 8 ml kg−1 6% hydroxyethyl starch. After withdrawal of 8 ml kg−1 blood and induction of pleural effusion up to 50 ml kg−1 on either side, measurements at baseline and after fluid loading were repeated. Cardiac output, stroke volume, central venous pressure (CVP) and pulmonary occlusion pressure (PAOP) were obtained by pulmonary thermodilution, whereas GEDV was determined by transpulmonary thermodilution. SVV and PPV were monitored continuously by pulse contour analysis. Results: Pleural effusion was associated with significant changes in lung compliance, peak airway pressure and stroke volume in both responders and non-responders. At baseline, SVV, PPV and GEDV reliably predicted fluid responsiveness (area under the curve 0.85 (p<0.001), 0.88 (p<0.001), 0.77 (p = 0.007). After induction of pleural effusion the ability of SVV, PPV and GEDV to predict fluid responsiveness was well preserved and also PAOP was predictive. Threshold values for SVV and PPV increased in presence of pleural effusion. Conclusions: In this porcine model, bilateral pleural effusion did not affect the ability of SVV, PPV and GEDV to predict fluid responsiveness

Sequential decoupling of negative-energy states in Douglas-Kroll-Hess theory

Here, we review the historical development, current status, and prospects of Douglas--Kroll--Hess theory as a quantum chemical relativistic electrons-only theory.Comment: 15 page