Relativistic ab initio calculations for ion-atom collisions

Within the independent particle model we solve the time-dependent single-particle equation using ab initio SCF-DIRAC-FOCK-SLATER wavefunctions as a basis. To reinstate the many-particle aspect of the collision system we use the inclusive probability formalism to answer experimental questions. As an example we show an application to the case of S{^15+} on Ar where experimental data on the K-K charge transfer are available for a wide range of impact energies from 4.7 to 90 MeV. Our molecular adiabatic calculations and the evaluation using the inclusive probability formalism show good results in the low energy range from 4.7 to 16 MeV impact energy.

Many-electron relativistic calculation and interpretation of atomic processes in time dependent heavy-ion scattering

The time dependence of a heavy-ion-atom collision system is solved via a set of coupled channel equations using energy eigenvalues and matrix elements from a self-consistent field relativistic molecular many-electron Dirac-Fock-Slater calculation. Within this independent particle model we give a full many-particle interpretation by performing a small number of single-particle calculations. First results for the P(b) curves for the Ne K-hole excitation for the systems F{^8+} - Ne and F{^6+} - Ne as examples are discussed.

Application of inclusive probability theory to heavy ion-atom collisions

Using the independent particle model as our basis we present a scheme to reduce the complexity and computational effort to calculate inclusive probabilities in many-electron collision system. As an example we present an application to K - K charge transfer in collisions of 2.6 MeV Ne{^9+} on Ne. We are able to give impact parameter-dependent probabilities for many-particle states which could lead to KLL-Auger electrons after collision and we compare with experimental values.

Effects of Different Feeding Regimes on the Digestibility and Faecal Excretion of Nitrogen, Soluble Carbohydrates and Fibre Fractions in Water Buffaloes kept under Subtropical Conditions

In the course of the ‘Livestock Revolution’, extension and intensification of, among others, ruminant livestock production systems are current phenomena, with all their positive and negative side effects. Manure, one of the inevitable secondary products of livestock rearing, is a valuable source of plant nutrients and its skillful recycling to the soil-plant interface is essential for soil fertility, nutrient - and especially phosphorus - uses efficiency and the preservation or re-establishment of environmentally sustainable farming systems, for which organic farming systems are exemplarily. Against this background, the PhD research project presented here, which was embedded in the DFG-funded Research Training Group 1397 ‘Regulation of soil organic matter and nutrient turnover in organic agriculture ’ investigated possibilities to manipulate the diets of water buffalo (Bubalus bubalis L.) so as to produce manure of desired quality for organic vegetable production, without affecting the productivity of the animals used. Consisting of two major parts, the first study (chapter 2) tested the effects of diets differing in their ratios of carbon (C) to nitrogen (N) and of structural to non-structural carbohydrates on the quality of buffalo manure under subtropical conditions in Sohar, Sultanate of Oman. To this end, two trials were conducted with twelve water buffalo heifers each, using a full Latin Square design. One control and four tests diets were examined during three subsequent 7 day experimental periods preceded each by 21 days adaptation. Diets consisted of varying proportions of Rhodes grass hay, soybean meal, wheat bran, maize, dates, and a commercial concentrate to achieve a (1) high C/N and high NDF (neutral detergent fibre)/SC (soluble carbohydrate) ratio (HH), (2) low C/N and low NDF/SC ratio (LL); (3) high C/N and low NDF/SC ratio (HL) and (4) low C/N and high NDF/SC (LH) ratio. Effects of these diets, which were offered at 1.45 times maintenance requirements of metabolizable energy, and of individual diet characteristics, respectively, on the amount and quality of faeces excreted were determined and statistically analysed. The faeces produced from diets HH and LL were further tested in a companion PhD study (Mr. K. Siegfried) concerning their nutrient release in field experiments with radish and cabbage. The second study (chapter 3) focused on the effects of the above-described experimental diets on the rate of passage of feed particles through the gastrointestinal tract of four randomly chosen animals per treatment. To this end, an oral pulse dose of 683 mg fibre particles per kg live weight marked with Ytterbium (Yb; 14.5 mg Yb g-1 organic matter) was dosed at the start of the 7 day experimental period which followed 21 days of adaptation. During the first two days a sample for Yb determination was kept from each faecal excretion, during days 3 – 7 faecal samples were kept from the first morning and the first evening defecation only. Particle passage was modelled using a one-compartment age-dependent Gamma-2 model. In both studies individual feed intake and faecal excretion were quantified throughout the experimental periods and representative samples of feeds and faeces were subjected to proximate analysis following standard protocols. In the first study the organic matter (OM) intake and excretion of LL and LH buffaloes were significantly lower than of HH and HL animals, respectively. Digestibility of N was highest in LH (88%) and lowest in HH (74%). While NDF digestibility was also highest in LH (85%) it was lowest in LL (78%). Faecal N concentration was positively correlated (P≤0.001) with N intake, and was significantly higher in faeces excreted by LL than by HH animals. Concentrations of fibre and starch in faecal OM were positively affected by the respective dietary concentrations, with NDF being highest in HH (77%) and lowest in LL (63%). The faecal C/N ratio was positively related (P≤0.001) to NDF intake; C/N ratios were 12 and 7 for HH and LL (P≤0.001), while values for HL and LH were 11.5 and 10.6 (P>0.05). The results from the second study showed that dietary N concentration was positively affecting faecal N concentration (P≤0.001), while there was a negative correlation with the faecal concentration of NDF (P≤0.05) and the faecal ratios of NDF/N and C/N (P≤0.001). Particle passage through the mixing compartment was lower (P≤0.05) for HL (0.033 h-1) than for LL (0.043 h-1) animals, while values of 0.034 h-1 and 0.038 h-1 were obtained for groups LH and HH. At 55.4 h, total tract mean retention time was significantly (P≤0.05) lower in group LL that in all other groups where these values varied between 71 h (HH) and 79 h (HL); this was probably due to the high dietary N concentration of diet LL which was negatively correlated with time of first marker appearance in faeces (r= 0.84, P≤0.001), while the dietary C concentration was negatively correlated with particle passage through the mixing compartment (r= 0.57, P≤0.05). The results suggest that manure quality of river buffalo heifers can be considerably influenced by diet composition. Despite the reportedly high fibre digestion capacity of buffalo, digestive processes did not suppress the expression of diet characteristics in the faeces. This is important when aiming at producing a specific manure quality for fertilization purposes in (organic) crop cultivation. Although there was a strong correlation between the ingestion and the faecal excretion of nitrogen, the correlation between diet and faecal C/N ratio was weak. To impact on manure mineralization, the dietary NDF and N concentrations seem to be the key control points, but modulating effects are achieved by the inclusion of starch into the diet. Within the boundaries defined by the animals’ metabolic and (re)productive requirements for energy and nutrients, diet formulation may thus take into account the abiotically and biotically determined manure turnover processes in the soil and the nutrient requirements of the crops to which the manure is applied, so as to increase nutrient use efficiency along the continuum of the feed, the animal, the soil and the crop in (organic) farming systems.

Simulating SOC changes in 11 land use change chronosequences from the Brazilian Amazon with RothC and Century models

Land use and land cover changes in the Brazilian Amazon have major implications for regional and global carbon (C) cycling. Cattle pasture represents the largest single use (about 70%) of this once-forested land in most of the region. The main objective of this study was to evaluate the accuracy of the RothC and Century models at estimating soil organic C (SOC) changes under forest-to-pasture conditions in the Brazilian Amazon. We used data from 11 site-specific 'forest to pasture' chronosequences with the Century Ecosystem Model (Century 4.0) and the Rothamsted C Model (RothC 26.3). The models predicted that forest clearance and conversion to well managed pasture would cause an initial decline in soil C stocks (0-20 cm depth), followed in the majority of cases by a slow rise to levels exceeding those under native forest. One exception to this pattern was a chronosequence in Suia-Missu, which is under degraded pasture. In three other chronosequences the recovery of soil C under pasture appeared to be only to about the same level as under the previous forest. Statistical tests were applied to determine levels of agreement between simulated SOC stocks and observed stocks for all the sites within the 11 chronosequences. The models also provided reasonable estimates (coefficient of correlation = 0.8) of the microbial biomass C in the 0-10 cm soil layer for three chronosequences, when compared with available measured data. The Century model adequately predicted the magnitude and the overall trend in delta C-13 for the six chronosequences where measured 813 C data were available. This study gave independent tests of model performance, as no adjustments were made to the models to generate outputs. Our results suggest that modelling techniques can be successfully used for monitoring soil C stocks and changes, allowing both the identification of current patterns in the soil and the projection of future conditions. Results were used and discussed not only to evaluate soil C dynamics but also to indicate soil C sequestration opportunities for the Brazilian Amazon region. Moreover, modelling studies in these 'forest to pasture' systems have important applications, for example, the calculation of CO, emissions from land use change in national greenhouse gas inventories. (0 2007 Elsevier B.V. All rights reserved.

Indicators of nitrate in wetland surface and soil-waters: interactions of vegetation and environmental factors

This paper describes a new bio-indicator method for assessing wetland ecosystem health: as such, the study is particularly relevant to current legislation such as the EU Water Framework Directive, which provides a baseline of the current status Of Surface waters. Seven wetland sites were monitored across northern Britain, with model construction data for predicting, eco-hydroloplical relationships collected from five sites during 1999, Two new sites and one repeat site were monitored during 2000 to provide model test data. The main growing season for the vegetation, and hence the sampling period, was May-August during both years. Seasonal mean concentrations of nitrate (NO3-) in surface and soil water samples during 1999 ranged from 0.01 to 14.07 mg N 1(-1), with a mean value of 1.01 mg N 1(-1). During 2000, concentrations ranged from trace level (<0.01 m- N 1(-1)) to 9.43 mg N 1(-1), with a mean of 2.73 mg N 1(.)(-1) Surface and soil-water nitrate concentrations did not influence plant species composition significantly across representative tall herb fen and mire communities. Predictive relationships were found between nitrate concentrations and structural characteristics of the wetland vegetation, and a model was developed which predicted nitrate concentrations from measures of plant diversity, canopy structure and density of reproductive structures. Two further models, which predicted stem density and density of reproductive structures respectively, utilised nitrate concentration as one of the independent predictor variables. Where appropriate, the models were tested using data collected during 2000. This approach is complementary to species-based monitoring, representing a useful and simple too] to assess ecological status in target wetland systems and has potential for bio-indication purposes.

The climate sensitivity and its components diagnosed from Earth Radiation Budget data

One of the major uncertainties in the ability to predict future climate change, and hence its impacts, is the lack of knowledge of the earth's climate sensitivity. Here, data are combined from the 1985-96 Earth Radiation Budget Experiment (ERBE) with surface temperature change information and estimates of radiative forcing to diagnose the climate sensitivity. Importantly, the estimate is completely independent of climate model results. A climate feedback parameter of 2.3 +/- 1.4 W m(-2) K-1 is found. This corresponds to a 1.0-4.1-K range for the equilibrium warming due to a doubling of carbon dioxide (assuming Gaussian errors in observable parameters, which is approximately equivalent to a uniform "prior" in feedback parameter). The uncertainty range is due to a combination of the short time period for the analysis as well as uncertainties in the surface temperature time series and radiative forcing time series, mostly the former. Radiative forcings may not all be fully accounted for; however, all argument is presented that the estimate of climate sensitivity is still likely to be representative of longer-term climate change. The methodology can be used to 1) retrieve shortwave and longwave components of climate feedback and 2) suggest clear-sky and cloud feedback terms. There is preliminary evidence of a neutral or even negative longwave feedback in the observations, suggesting that current climate models may not be representing some processes correctly if they give a net positive longwave feedback.

Results of a mechanistic model estimating methane in relation to methane emissions measured in dairy cows

This investigation determines the accuracy of estimation of methanogenesis by a dynamic mechanistic model with real data determined in a respiration trial, where cows were fed a wide range of different carbohydrates included in the concentrates. The model was able to predict ECM (Energy corrected milk) very well, while the NDF digestibility of fibrous feed was less well predicted. Methane emissions were predicted quite well, with the exception of one diet containing wheat. The mechanistic model is therefore a helpful tool to estimate methanogenesis based on chemical analysis and dry matter intake, but the prediction can still be improved.

Mathematical modelling of competitive LDL/VLDL binding and uptake by hepatocytes

Elevated levels of low-density-lipoprotein cholesterol (LDL-C) in the plasma are a well-established risk factor for the development of coronary heart disease. Plasma LDL-C levels are in part determined by the rate at which LDL particles are removed from the bloodstream by hepatic uptake. The uptake of LDL by mammalian liver cells occurs mainly via receptor-mediated endocytosis, a process which entails the binding of these particles to specific receptors in specialised areas of the cell surface, the subsequent internalization of the receptor-lipoprotein complex, and ultimately the degradation and release of the ingested lipoproteins' constituent parts. We formulate a mathematical model to study the binding and internalization (endocytosis) of LDL and VLDL particles by hepatocytes in culture. The system of ordinary differential equations, which includes a cholesterol-dependent pit production term representing feedback regulation of surface receptors in response to intracellular cholesterol levels, is analysed using numerical simulations and steady-state analysis. Our numerical results show good agreement with in vitro experimental data describing LDL uptake by cultured hepatocytes following delivery of a single bolus of lipoprotein. Our model is adapted in order to reflect the in vivo situation, in which lipoproteins are continuously delivered to the hepatocyte. In this case, our model suggests that the competition between the LDL and VLDL particles for binding to the pits on the cell surface affects the intracellular cholesterol concentration. In particular, we predict that when there is continuous delivery of low levels of lipoproteins to the cell surface, more VLDL than LDL occupies the pit, since VLDL are better competitors for receptor binding. VLDL have a cholesterol content comparable to LDL particles; however, due to the larger size of VLDL, one pit-bound VLDL particle blocks binding of several LDLs, and there is a resultant drop in the intracellular cholesterol level. When there is continuous delivery of lipoprotein at high levels to the hepatocytes, VLDL particles still out-compete LDL particles for receptor binding, and consequently more VLDL than LDL particles occupy the pit. Although the maximum intracellular cholesterol level is similar for high and low levels of lipoprotein delivery, the maximum is reached more rapidly when the lipoprotein delivery rates are high. The implications of these results for the design of in vitro experiments is discussed.

Use of a reduced Schiff-Base ligand to prepare novel chloro-bridged chains of rare Cu(II) trinuclear complexes with mixed azido/oxo and chloro/oxo bridges

Two mixed bridged one-dimensional (1D) polynuclear complexes, [Cu3L2(mu(1,1)-N-3)(2)(mu-Cl)Cl](n) (1) and {[Cu3L2(mu-Cl)(3)Cl]center dot 0.46CH(3)OH}(n), (2), have been synthesized using the tridentate reduced Schiff-base ligand HL (2-[(2-dimethylamino-ethylamino)-methyl]-phenol). The complexes have been characterized by X-ray structural analyses and variable-temperature magnetic susceptibility measurements. In both complexes the basic trinuclear angular units are joined together by weak chloro bridges to form a 1D chain. The trinuclear structure of 1 is composed of two terminal square planar [Cu(L)(mu(1,1)-N-3)] units connected by a central Cu(II) atom through bridging nitrogen atoms of end-on azido ligands and the phenoxo oxygen atom of the tridentate ligand. These four coordinating atoms along with a chloride ion form a distorted trigonal bipyramidal geometry around the central Cu(II). The structure of 2 is similar; the only difference being a Cl bridge replacing the mu(1,1)-N-3 bridge in the trinuclear unit. The magnetic properties of both trinuclear complexes can be very well reproduced with a simple linear symmetrical trimer model (H = JS(i)S(i+1)) with only one intracluster exchange coupling (J) including a weak intertrimer interaction (.j) reproduced with the molecular field approximation. This model provides very satisfactory fits for both complexes in the whole temperature range with the following parameters: g = 2.136(3), J = 93.9(3) cm(-1) and zj= -0.90(3) cm(-1) (z = 2) for 1 and g = 2.073(7), J = -44.9(4) cm(-1) and zJ = -1.26(6) cm(-1) (z = 2) for 2.

Evaluation of water and energy budgets in regional climate models applied over Europe

This study presents a model intercomparison of four regional climate models (RCMs) and one variable resolution atmospheric general circulation model (AGCM) applied over Europe with special focus on the hydrological cycle and the surface energy budget. The models simulated the 15 years from 1979 to 1993 by using quasi-observed boundary conditions derived from ECMWF re-analyses (ERA). The model intercomparison focuses on two large atchments representing two different climate conditions covering two areas of major research interest within Europe. The first is the Danube catchment which represents a continental climate dominated by advection from the surrounding land areas. It is used to analyse the common model error of a too dry and too warm simulation of the summertime climate of southeastern Europe. This summer warming and drying problem is seen in many RCMs, and to a less extent in GCMs. The second area is the Baltic Sea catchment which represents maritime climate dominated by advection from the ocean and from the Baltic Sea. This catchment is a research area of many studies within Europe and also covered by the BALTEX program. The observed data used are monthly mean surface air temperature, precipitation and river discharge. For all models, these are used to estimate mean monthly biases of all components of the hydrological cycle over land. In addition, the mean monthly deviations of the surface energy fluxes from ERA data are computed. Atmospheric moisture fluxes from ERA are compared with those of one model to provide an independent estimate of the convergence bias derived from the observed data. These help to add weight to some of the inferred estimates and explain some of the discrepancies between them. An evaluation of these biases and deviations suggests possible sources of error in each of the models. For the Danube catchment, systematic errors in the dynamics cause the prominent summer drying problem for three of the RCMs, while for the fourth RCM this is related to deficiencies in the land surface parametrization. The AGCM does not show this drying problem. For the Baltic Sea catchment, all models similarily overestimate the precipitation throughout the year except during the summer. This model deficit is probably caused by the internal model parametrizations, such as the large-scale condensation and the convection schemes.

Cnoc Coig: a Mesolithic shell midden assemblage

Recent work on a sample of the chipped stone from one of the late Mesolithic shell midden sites on the Inner Hebrides island of Oronsay has shown that the assemblage was created using bipolar and platform technologies, with an unexpected element of narrow blade technology shown in cores and core trimming elements, suggesting that there may have been links between this classic ‘Obanian’ assemblage and the more typical Mesolithic narrow blade technology. Findings raise questions about the relationship of settlement on the island to Mesolithic settlement rounds and to the transition to the Neolithic.

Evaluation of water and energy budgets in regional climate models applied over Europe

Abstract This study presents a model intercomparison of four regional climate models (RCMs) and one variable resolution atmospheric general circulation model (AGCM) applied over Europe with special focus on the hydrological cycle and the surface energy budget. The models simulated the 15 years from 1979 to 1993 by using quasi-observed boundary conditions derived from ECMWF re-analyses (ERA). The model intercomparison focuses on two large atchments representing two different climate conditions covering two areas of major research interest within Europe. The first is the Danube catchment which represents a continental climate dominated by advection from the surrounding land areas. It is used to analyse the common model error of a too dry and too warm simulation of the summertime climate of southeastern Europe. This summer warming and drying problem is seen in many RCMs, and to a less extent in GCMs. The second area is the Baltic Sea catchment which represents maritime climate dominated by advection from the ocean and from the Baltic Sea. This catchment is a research area of many studies within Europe and also covered by the BALTEX program. The observed data used are monthly mean surface air temperature, precipitation and river discharge. For all models, these are used to estimate mean monthly biases of all components of the hydrological cycle over land. In addition, the mean monthly deviations of the surface energy fluxes from ERA data are computed. Atmospheric moisture fluxes from ERA are compared with those of one model to provide an independent estimate of the convergence bias derived from the observed data. These help to add weight to some of the inferred estimates and explain some of the discrepancies between them. An evaluation of these biases and deviations suggests possible sources of error in each of the models. For the Danube catchment, systematic errors in the dynamics cause the prominent summer drying problem for three of the RCMs, while for the fourth RCM this is related to deficiencies in the land surface parametrization. The AGCM does not show this drying problem. For the Baltic Sea catchment, all models similarily overestimate the precipitation throughout the year except during the summer. This model deficit is probably caused by the internal model parametrizations, such as the large-scale condensation and the convection schemes.

Chemistry‐climate model simulations of spring Antarctic ozone

Coupled chemistry‐climate model simulations covering the recent past and continuing throughout the 21st century have been completed with a range of different models. Common forcings are used for the halogen amounts and greenhouse gas concentrations, as expected under the Montreal Protocol (with amendments) and Intergovernmental Panel on Climate Change A1b Scenario. The simulations of the Antarctic ozone hole are compared using commonly used diagnostics: the minimum ozone, the maximum area of ozone below 220 DU, and the ozone mass deficit below 220 DU. Despite the fact that the processes responsible for ozone depletion are reasonably well understood, a wide range of results is obtained. Comparisons with observations indicate that one of the reasons for the model underprediction in ozone hole area is the tendency for models to underpredict, by up to 35%, the area of low temperatures responsible for polar stratospheric cloud formation. Models also typically have species gradients that are too weak at the edge of the polar vortex, suggesting that there is too much mixing of air across the vortex edge. Other models show a high bias in total column ozone which restricts the size of the ozone hole (defined by a 220 DU threshold). The results of those models which agree best with observations are examined in more detail. For several models the ozone hole does not disappear this century but a small ozone hole of up to three million square kilometers continues to occur in most springs even after 2070.

Mathematical model for NF-kappaB-driven proliferation of adult neural stem cells

Neural stem cells (NSCs) are early precursors of neuronal and glial cells. NSCs are capable of generating identical progeny through virtually unlimited numbers of cell divisions (cell proliferation), producing daughter cells committed to differentiation. Nuclear factor kappa B (NF-kappaB) is an inducible, ubiquitous transcription factor also expressed in neurones, glia and neural stem cells. Recently, several pieces of evidence have been provided for a central role of NF-kappaB in NSC proliferation control. Here, we propose a novel mathematical model for NF-kappaB-driven proliferation of NSCs. We have been able to reconstruct the molecular pathway of activation and inactivation of NF-kappaB and its influence on cell proliferation by a system of nonlinear ordinary differential equations. Then we use a combination of analytical and numerical techniques to study the model dynamics. The results obtained are illustrated by computer simulations and are, in general, in accordance with biological findings reported by several independent laboratories. The model is able to both explain and predict experimental data. Understanding of proliferation mechanisms in NSCs may provide a novel outlook in both potential use in therapeutic approaches, and basic research as well.