Computer simulations of sample preconcentration in carrier-free systems and isoelectric focusing in microchannels using simple ampholytes.

In this work, electrophoretic preconcentration of protein and peptide samples in microchannels was studied theoretically using the 1D dynamic simulator GENTRANS, and experimentally combined with MS. In all configurations studied, the sample was uniformly distributed throughout the channel before power application, and driving electrodes were used as microchannel ends. In the first part, previously obtained experimental results from carrier-free systems are compared to simulation results, and the effects of atmospheric carbon dioxide and impurities in the sample solution are examined. Simulation provided insight into the dynamics of the transport of all components under the applied electric field and revealed the formation of a pure water zone in the channel center. In the second part, the use of an IEF procedure with simple well defined amphoteric carrier components, i.e. amino acids, for concentration and fractionation of peptides was investigated. By performing simulations a qualitative description of the analyte behavior in this system was obtained. Neurotensin and [Glu1]-Fibrinopeptide B were separated by IEF in microchannels featuring a liquid lid for simple sample handling and placement of the driving electrodes. Component distributions in the channel were detected using MALDI- and nano-ESI-MS and data were in agreement with those obtained by simulation. Dynamic simulations are demonstrated to represent an effective tool to investigate the electrophoretic behavior of all components in the microchannel.

Physicochemical properties and 3D geostatistical simulations of the Herten and the Descalvado aquifer analogs

This data set presents a comprehensive characterisation of the sedimentary structures from important groundwater hosting formations in Germany (Herten aquifer analog) and Brazil (Descalvado aquifer analog). Multiple 2-D outcrop faces are described in terms of hydraulic, thermal and chemical properties and interpolated in 3D using stochastic techniques. For each aquifer analog, multiple 3D realisations of the facies heterogeneity are provided using different stochastic simulations settings. These are unique analogue data sets that can be used by the wider community to implement approaches for characterising aquifer formations.

Three time-slice simulations of the Eemian (eem), the mid-Holocene (hol), and a pre-industrial (pri) control run with the coupled atmosphere-ocean-model ECHAM5/MPI-OM

Orbital forcing does not only exert direct insolation effects, but also alters climate indirectly through feedback mechanisms that modify atmosphere and ocean dynamics and meridional heat and moisture transfers. We investigate the regional effects of these changes by detailed analysis of atmosphere and ocean circulation and heat transports in a coupled atmosphere-ocean-sea ice-biosphere general circulation model (ECHAM5/JSBACH/MPI-OM). We perform long term quasi equilibrium simulations under pre-industrial, mid-Holocene (6000 years before present - yBP), and Eemian (125 000 yBP) orbital boundary conditions. Compared to pre-industrial climate, Eemian and Holocene temperatures show generally warmer conditions at higher and cooler conditions at lower latitudes. Changes in sea-ice cover, ocean heat transports, and atmospheric circulation patterns lead to pronounced regional heterogeneity. Over Europe, the warming is most pronounced over the north-eastern part in accordance with recent reconstructions for the Holocene. We attribute this warming to enhanced ocean circulation in the Nordic Seas and enhanced ocean-atmosphere heat flux over the Barents Shelf in conduction with retreat of sea ice and intensified winter storm tracks over northern Europe.

Proxy data and model simulations of sediment core GeoB7920-2

The evolution of the northwest African hydrological balance throughout the Pleistocene epoch influenced the migration of prehistoric humans**1. The hydrological balance is also thought to be important to global teleconnection mechanisms during Dansgaard-Oeschger and Heinrich events**2. However, most high-resolution African climate records do not span the millennial-scale climate changes of the last glacial-interglacial cycle**1, 3, 4, 5, or lack an accurate chronology**6. Here, we use grain-size analyses of siliciclastic marine sediments from off the coast of Mauritania to reconstruct changes in northwest African humidity over the past 120,000 years. We compare this reconstruction to simulations of palaeo-humidity from a coupled atmosphere-ocean-vegetation model. These records are in good agreement, and indicate the reoccurrence of precession-forced humid periods during the last interglacial period similar to the Holocene African Humid Period. We suggest that millennial-scale arid events are associated with a reduction of the North Atlantic meridional overturning circulation and that millennial-scale humid events are linked to a regional increase of winter rainfall over the coastal regions of northwest Africa.

Orbital-resolution Pliocene-Pleistocene simulations of CO2, sea level, global temperature and benthic d18O, and d11B-based proxy-CO2 data

During the past five million yrs, benthic d18O records indicate a large range of climates, from warmer than today during the Pliocene Warm Period to considerably colder during glacials. Antarctic ice cores have revealed Pleistocene glacial-interglacial CO2 variability of 60-100 ppm, while sea level fluctuations of typically 125 m are documented by proxy data. However, in the pre-ice core period, CO2 and sea level proxy data are scarce and there is disagreement between different proxies and different records of the same proxy. This hampers comprehensive understanding of the long-term relations between CO2, sea level and climate. Here, we drive a coupled climate-ice sheet model over the past five million years, inversely forced by a stacked benthic d18O record. We obtain continuous simulations of benthic d18O, sea level and CO2 that are mutually consistent. Our model shows CO2 concentrations of 300 to 470 ppm during the Early Pliocene. Furthermore, we simulate strong CO2 variability during the Pliocene and Early Pleistocene. These features are broadly supported by existing and new d11B-based proxy CO2 data, but less by alkenone-based records. The simulated concentrations and variations therein are larger than expected from global mean temperature changes. Our findings thus suggest a smaller Earth System Sensitivity than previously thought. This is explained by a more restricted role of land ice variability in the Pliocene. The largest uncertainty in our simulation arises from the mass balance formulation of East Antarctica, which governs the variability in sea level, but only modestly affects the modeled CO2 concentrations.

Molecular Dynamics Simulations of Lead and Lithium in Liquid Phase

Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. Extracting dynamic and structural properties of liquid LiPb mixtures via molecular dynamics simulations, represent a crucial step for multiscale modeling efforts in order to understand the suitability of this compound for future Nuclear Fusion technologies. At present a Li-Pb cross potential is not available in the literature. Here we present our first results on the validation of two semi-empirical potentials for Li and Pb in liquid phase. Our results represent the establishment of a solid base as a previous but crucial step to implement a LiPb cross potential. Structural and thermodynamical analyses confirm that the implemented potentials for Li and Pb are realistic to simulate both elements in the liquid phase.

Isotopic prediction simulations applied to high burnup samples irradiated in VANDELLÓS-II Reactor core

Isotopic content assessment has a paramount importance for safety and storage reasons. During the latest years, a great variety of codes have been developed to perform transport and decay calculations, but only those that couple both in an iterative manner achieve an accurate prediction of the final isotopic content of irradiated fuels. Needless to say, them all are supposed to pass the test of the comparison of their predictions against the corresponding experimental measures.

Molecular dynamics simulations of lead and lithium in liquid phase

Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. Extracting dynamic and structural properties of liquid LiPb mixtures via molecular dynamics simulations, represent a crucial step for multiscale modeling efforts in order to understand the suitability of this compound for future Nuclear Fusion technologies. At present a Li-Pb cross potential is not available in the literature. Here we present our first results on the validation of two semi-empirical potentials for Li and Pb in liquid phase. Our results represent the establishment of a solid base as a previous but crucial step to implement a LiPb cross potential. Structural and thermodynamical analyses confirm that the implemented potentials for Li and Pb are realistic to simulate both elements in the liquid phase.

New simulations to qualify eutectic lithium-lead as breeder material

Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. One of the main issues is the problem of liquid metals breeder blanket behavior. The knowledge of eutectic properties like optimal composition, physical and thermodynamic behavior or diffusion coefficients of Tritium are extremely necessary for current designs. In particular, the knowledge of the function linking the tritium concentration dissolved in liquid materials with the tritium partial pressure at a liquid/gas interface in equilibrium, CT =f(PT ), is of basic importance because it directly impacts all functional properties of a blanket determining: tritium inventory, tritium permeation rate and tritium extraction efficiency. Nowadays, understanding the structure and behavior of this compound is a real goal in fusion engineering and materials science. Atomistic simulations of liquids can provide much information; not only supplementing experimental data, but providing new tests of theories and ideas, making specific predictions that require experimental tests, and ultimately helping to a deeper understanding

Determination of the mechanical properties of corn grains and olive fruits required in DEM simulations

Discrete element method (DEM) is a numerical technique widely used for simulating the mechanical behavior of granular materials involved in many food and agricultural industry processes. Additionally, this technique is also a powerful tool to understand many complex phenomena related to the mechanics of granular materials. However, to make use of the potential of this technique it is necessary to develop DEM models capable of representing accurately the reality. For that, among some other questions, it is essential that the values of the microscopic material properties used to define the numerical model are accurately determined.

Frequency-dependent opacity calculations for radiation transport simulations

We will present recent developments in the calculation of opacity tables suitable for including in the radiation hydrodynamic code ARWEN [1] to study processes like ICF or X-ray secondary sources. For these calculations we use the code BiG BART in LTE conditions, with self-consistent data generated with the Flexible Atomic Code (FAC) [2]. Non-LTE effects are approximately taken into account by means of the improved RADIOM model [3], which makes use of existing LTE data tables.

Analysis and comparison of the national and regional emission inventories for the Greater Madrid Region through air quality simulations

Este trabajo presenta un análisis y una metodología para la armonización de inventarios de emisiones utilizados en modelos de calidad del aire.