Prediction of biopore- and matrix-dominated flow from X-ray CT-derived macropore network characteristics

Peer reviewedPublisher PD

Universality of Electron Mobility in LaAlO3_3/SrTiO3_3 and bulk SrTiO3_3

Metallic LaAlO$_3$/SrTiO$_3$ (LAO/STO) interfaces attract enormous attention, but the relationship between the electron mobility and the sheet electron density, $n_s$, is poorly understood. Here we derive a simple expression for the three-dimensional electron density near the interface, $n_{3D}$, as a function of $n_s$ and find that the mobility for LAO/STO-based interfaces depends on $n_{3D}$ in the same way as it does for bulk doped STO. It is known that undoped bulk STO is strongly compensated with $N \simeq 5 \times 10^{18}~\rm{cm^{-3}}$ background donors and acceptors. In intentionally doped bulk STO with a concentration of electrons $n_{3D} < N$ background impurities determine the electron scattering. Thus, when $n_{3D} < N$ it is natural to see in LAO/STO the same mobility as in the bulk. On the other hand, in the bulk samples with $n_{3D} > N$ the mobility collapses because scattering happens on $n_{3D}$ intentionally introduced donors. For LAO/STO the polar catastrophe which provides electrons is not supposed to provide equal number of random donors and thus the mobility should be larger. The fact that the mobility is still the same implies that for the LAO/STO the polar catastrophe model should be revisited.Comment: 4 pages and 1 figur

Tailoring non-stoichiometry and mixed ionic-electronic conductivity in nanostructured Pr-substituted ceria

High concentrations of mobile oxygen vacancies are crucial for devices such as SOFCs, SOECs, gas permeation membranes, and sensors, while for other applications such as ferroelectrics and piezoelectrics, oxygen vacancies are detrimental. Hence there is great interest in tailoring the oxygen vacancy concentration and mobility for given materials. Changes in oxygen non-stoichiometry also result in dilation of the crystal lattice, known as chemical expansion, and therefore there is a coupling between the electrical, chemical, and mechanical properties known as electro-chemo-mechanical coupling. Confined systems, such as thin films, are being investigated as a way to tailor the non-stoichiometry and transport properties of materials, shifting the paradigm away from searching for new materials or compositions. Please click Additional Files below to see the full abstract

Dosimeter-Type NOx Sensing Properties of KMnO4 and Its Electrical Conductivity during Temperature Programmed Desorption

An impedimetric NOx dosimeter based on the NOx sorption material KMnO4 is proposed. In addition to its application as a low level NOx dosimeter, KMnO4 shows potential as a precious metal free lean NOx trap material (LNT) for NOx storage catalysts (NSC) enabling electrical in-situ diagnostics. With this dosimeter, low levels of NO and NO2 exposure can be detected electrically as instantaneous values at 380 °C by progressive NOx accumulation in the KMnO4 based sensitive layer. The linear NOx sensing characteristics are recovered periodically by heating to 650 °C or switching to rich atmospheres. Further insight into the NOx sorption-dependent conductivity of the KMnO4-based material is obtained by the novel eTPD method that combines electrical characterization with classical temperature programmed desorption (TPD). The NOx loading amount increases proportionally to the NOx exposure time at sorption temperature. The cumulated NOx exposure, as well as the corresponding NOx loading state, can be detected linearly by electrical means in two modes: (1) time-continuously during the sorption interval including NOx concentration information from the signal derivative or (2) during the short-term thermal NOx release

Macropore flow at the field scale: predictive performance of empirical models and X-ray CT analyzed macropore characteristics

Predictions of macropore flow is important for maintaining both soil and water quality as it governs key related soil processes e.g. soil erosion and subsurface transport of pollutants. However, macropore flow currently cannot be reliably predicted at the field scale because of inherently large spatial variability. The aim of this study was to perform field scale characterization of macropore flow and investigate the predictive performance of (1) current empirical models for both water and air flow, and (2) X-ray CT derived macropore network characteristics. For this purpose, 65 cylindrical soil columns (6 cm diameter and 3.5 cm height) were extracted from the topsoil (5 to 8.5 cm depth) in a 15 m × 15 m grid from an agricultural loamy field located in Silstrup, Denmark. All soil columns were scanned with an industrial CT scanner (129 μm resolution) and later used for measurements of saturated water permeability, air permeability and gas diffusivity at -30 and -100 cm matric potentials. Distribution maps for both water and air permeabilities and gas diffusivity reflected no spatial correlation irrespective of the soil texture and organic matter maps. Empirical predictive models for both water and air permeabilities showed poor performance as they were not able to realistically capture macropore flow because of poor correlations with soil texture and bulk density. The tested empirical model predicted well gas diffusivity at -100 cm matric potential, but relatively failed at -30 cm matric potential particularly for samples with biopore flow. Image segmentation output of the four employed methods was nearly the same, and matched well with measured air-filled porosity at -30 cm matric potential. Many of the CT derived macropore network characteristics were strongly interrelated. Most of the macropore network characteristics were also strongly correlated with saturated water permeability, air permeability, and gas diffusivity. The correlations between macropore network characteristics and macropore flow parameters were further improved on dividing soil samples into samples with biopore and matrix flow. Observed strong correlations between macropore network characteristics and macropore flow highlighted the need of further research on numerical simulations of macropore flow based on X-ray CT images. This could pave the way for the digital soil physics laboratory in the future

Efficient algorithms for reconstructing gene content by co-evolution

<p>Abstract</p> <p>Background</p> <p>In a previous study we demonstrated that co-evolutionary information can be utilized for improving the accuracy of ancestral gene content reconstruction. To this end, we defined a new computational problem, the Ancestral Co-Evolutionary (ACE) problem, and developed algorithms for solving it.</p> <p>Results</p> <p>In the current paper we generalize our previous study in various ways. First, we describe new efficient computational approaches for solving the ACE problem. The new approaches are based on reductions to classical methods such as linear programming relaxation, quadratic programming, and min-cut. Second, we report new computational hardness results related to the ACE, including practical cases where it can be solved in polynomial time.</p> <p>Third, we generalize the ACE problem and demonstrate how our approach can be used for inferring parts of the genomes of <it>non-ancestral</it> organisms. To this end, we describe a heuristic for finding the portion of the genome ('dominant set’) that can be used to reconstruct the rest of the genome with the lowest error rate. This heuristic utilizes both evolutionary information and co-evolutionary information.</p> <p>We implemented these algorithms on a large input of the ACE problem (95 unicellular organisms, 4,873 protein families, and 10, 576 of co-evolutionary relations), demonstrating that some of these algorithms can outperform the algorithm used in our previous study. In addition, we show that based on our approach a ’dominant set’ cab be used reconstruct a major fraction of a genome (up to 79%) with relatively low error-rate (<it>e.g.</it> 0.11). We find that the ’dominant set’ tends to include metabolic and regulatory genes, with high evolutionary rate, and low protein abundance and number of protein-protein interactions.</p> <p>Conclusions</p> <p>The <it>ACE</it> problem can be efficiently extended for inferring the genomes of organisms that exist today. In addition, it may be solved in polynomial time in many practical cases. Metabolic and regulatory genes were found to be the most important groups of genes necessary for reconstructing gene content of an organism based on other related genomes.</p

Small Polarons in Transition Metal Oxides

The formation of polarons is a pervasive phenomenon in transition metal oxide compounds, with a strong impact on the physical properties and functionalities of the hosting materials. In its original formulation the polaron problem considers a single charge carrier in a polar crystal interacting with its surrounding lattice. Depending on the spatial extension of the polaron quasiparticle, originating from the coupling between the excess charge and the phonon field, one speaks of small or large polarons. This chapter discusses the modeling of small polarons in real materials, with a particular focus on the archetypal polaron material TiO2. After an introductory part, surveying the fundamental theoretical and experimental aspects of the physics of polarons, the chapter examines how to model small polarons using first principles schemes in order to predict, understand and interpret a variety of polaron properties in bulk phases and surfaces. Following the spirit of this handbook, different types of computational procedures and prescriptions are presented with specific instructions on the setup required to model polaron effects.Comment: 36 pages, 12 figure

Professionalism, Golf Coaching and a Master of Science Degree: A commentary

As a point of reference I congratulate Simon Jenkins on tackling the issue of professionalism in coaching. As he points out coaching is not a profession, but this does not mean that coaching would not benefit from going through a professionalization process. As things stand I find that the stimulus article unpacks some critically important issues of professionalism, broadly within the context of golf coaching. However, I am not sure enough is made of understanding what professional (golf) coaching actually is nor how the development of a professional golf coach can be facilitated by a Master of Science Degree (M.Sc.). I will focus my commentary on these two issues