Preliminary results from the use of entrograms to describe transport in fractured media

Fractured media are heterogeneous systems in which water flows primarily across rock fractures. Flow dynamics and transport of dissolved substances are controlled by the topological distribution and hydraulic properties of the fracture network (including aperture , hydraulic conductivity K and porosity). These topological and hydrodynamic properties are usually insufficiently characterized in field applications, generating uncertainty in the predictions of flow and solute transport. This paper explores a possible application of the concept of geological entropy, in particular the entrogram, as an approach to describe and potentially predict flow and transport in fractured media. In porous media, the entrogram was proven to be an effective approach to represent the spatial persistence and connectivity of high K patterns, enabling predictions for solute transport when proper correlations are established. Given the similarities between high K patterns in porous media and water-bearing fractures in fractured media, preliminary tests were realized to evaluate an idealized two-dimensional fractured system with regular distribution of two sets of fracture networks, one with a more persistent spatial distribution of fractures than the other. A multiphase flow model based on discrete fracture network is used to simulate a tracer test during which a conservative species displaces an immiscible one injected through a well. The analyses of the breakthrough curves (BTCs) of the relative saturation of each phase at another well allows evaluating the relationship between entrogram metrics and the shape of the BTCs. The initial results are promising and push for a more rigorous evaluation of the link among the metrics. This would require primarily the reproductio

Xsorb: a software for identifying the most stable adsorption configuration and energy of a molecule on a crystal surface

Molecular adsorption is the first important step of many surface-mediated chemical processes, from catalysis to tribology. This phenomenon is controlled by physical/chemical interactions, which can be accurately described by first principles calculations. In recent years, several computational tools have been developed to study molecular adsorption based on high throughput/automatized approaches. However, these tools can sometimes be over-sophisticated for non-expert users. In this work, we present Xsorb, a Python-based code that automatically generates adsorption configurations, guides the user in the identification the most relevant ones, which are then fully optimized. The code relies on well-established Python libraries, and on an open source package for density functional theory calculations. We show the program capabilities through an example consisting of a hydrocarbon molecule, 1-hexene, adsorbed over the (110) surface of iron. The presented computational tool will help users, even non-expert, to easily identify the most stable adsorption configuration of complex molecules on substrates and obtain accurate adsorption geometries and energies

First astronomical unit scale image of the GW Ori triple. Direct detection of a new stellar companion

Young and close multiple systems are unique laboratories to probe the initial dynamical interactions between forming stellar systems and their dust and gas environment. Their study is a key building block to understanding the high frequency of main-sequence multiple systems. However, the number of detected spectroscopic young multiple systems that allow dynamical studies is limited. GW Orionis is one such system. It is one of the brightest young T Tauri stars and is surrounded by a massive disk. Our goal is to probe the GW Orionis multiplicity at angular scales at which we can spatially resolve the orbit. We used the IOTA/IONIC3 interferometer to probe the environment of GW Orionis with an astronomical unit resolution in 2003, 2004, and 2005. By measuring squared visibilities and closure phases with a good UV coverage we carry out the first image reconstruction of GW Ori from infrared long-baseline interferometry. We obtain the first infrared image of a T Tauri multiple system with astronomical unit resolution. We show that GW Orionis is a triple system, resolve for the first time the previously known inner pair (separation $\rho\sim$1.4 AU) and reveal a new more distant component (GW Ori C) with a projected separation of $\sim$8 AU with direct evidence of motion. Furthermore, the nearly equal (2:1) H-band flux ratio of the inner components suggests that either GW Ori B is undergoing a preferential accretion event that increases its disk luminosity or that the estimate of the masses has to be revisited in favour of a more equal mass-ratio system that is seen at lower inclination. Accretion disk models of GW Ori will need to be completely reconsidered because of this outer companion C and the unexpected brightness of companion B.Comment: 5 pages, 9 figures, accepted Astronomy and Astrophysics Letters. 201

Evaluation of the deposition, infiltration and drainage of the atmospheric pollutants in the vadose zone

In the last decades, a large effort has been carried out to reduce atmospheric pollutant emissions in Europe. However, despite the progresses of the last 30 years (Rogora et al., 2016), water and soil acidification, nutrition unbalance in forest trees, and eutrophication in surface waters are still of great concern. In particular, nutrients that fall on the ground from the atmosphere represent a minor component of the total nitrogen input to soils, especially when compared to agricultural, civil and industrial inputs (EEA, 2005). Although often underestimated, this source apportionment becomes a part of leaching from the soil to groundwater. Therefore, the overarching goal of this study is to identify anthropogenic background values of pollutants in groundwater, not related to direct sources of contamination (e.g., industrial wastes, leakages from sewage systems, fertilizers)

The weight of water

Leonardo da Vinci’s pioneering work on hydrostatics combined traditional knowledge and innovative empiricism in an attempt to understand an object fraught with paradox: the water-filled container

Interaction of basin-scale topography- and salinity-driven groundwater flow in synthetic and real hydrogeological systems

Salinization of groundwater has endangered e.g. drinking water supply, agricultural cultivation, groundwater-dependent ecosystems, geothermal energy supply, thermal and hydrocarbon well production to a rising degree. In order to investigate the problem of coupled topography- and salinity-driven groundwater flow on a basin-scale, a systematic simulation set has been carried out in a synthetic numerical model. Detailed sensitivity analysis was completed to reveal the effect of the salinity, permeability, permeability heterogeneity and anisotropy, mechanical dispersivity and water table head on the salt concentration field and the flow pattern. It was established that a saline dome with slow inner convection formed beneath the discharge zone in the base model due to the topography-driven regional fresh groundwater flow. An increase in the salinity or the anisotropy or decrease in the water table variation weakens the role of the forced convection driven by the topography, thus facilitating the formation of a saline, dense, sluggish layer in the deepest zone of the basin. In the studied parameter range, the variation in permeability and dispersivity affects the shape of the saltwater dome to less degree. However, the decrease in permeability and/or the increase in dispersivity advantage the homogenization of the salt concentration within the saline zone and strengthen the coupling between the saltwater and freshwater zone by growing the relative role of diffusion and transverse dispersion, respectively. The interaction of the topography-driven forced and salinity driven free convection was investigated along a real hydrological section in Hungary. Simulation elucidated the fresh, brackish and saline character of the water sampled the different hydrostratigraphic units by revealing the connection between the topography-driven upper siliciclastic aquifer and the lower confined karstic aquifer through faults in high-salinity clayey aquitard. The current study improves the understanding of the interaction between the topography-driven forced and the salinity-driven free convection, i.e. topohaline convection, especially in basin-scale groundwater flow systems

Mitochondrial dysfunction increases fatty acid β-oxidation and translates into impaired neuroblast maturation

The metabolic transition from anaerobic glycolysis and fatty acid \u3b2-oxidation to glycolysis coupled to oxidative phosphorylation is a key process for the transition of quiescent neural stem cells to proliferative neural progenitor cells. However, a full characterization of the metabolic shift and the involvement of mitochondria during the last step of neurogenesis, from neuroblasts to neuron maturation, is still elusive. Here, we describe a model of neuroblasts, Neuro2a cells, with impaired differentiation capacity due to mitochondrial dysfunction. Using a detailed biochemical characterization consisting of steady-state metabolomics and metabolic flux analysis, we find increased fatty acid \u3b2-oxidation as a peculiar feature of neuroblasts with altered mitochondria. The consequent metabolic switch favors neuroblast proliferation at the expense of neuron maturation