A computational study of order-disorder phenomena in Mg2TiO4 spinel (qandilite)

We have used a combination of classical and quantum-mechanical atomistic calculations, together with Monte Carlo simulations, to study order-disorder phenomena in the spinel mineral qandilite, Mg2TiO4. Using an interatomic potential model akin to those previously used for 2-3 spinels yielded a general increase in energy E as a function of inversion parameter x, and thus incorrectly predicted a normal-spinel ground state, whereas the E(x) behavior as modeled by density-functional theory exhibited a maximum at an intermediate degree of inversion and correctly predicted an inverse-spinel ground state. We therefore used the quantum-mechanical simulations to derive pair interaction parameters (for nearest-neighbor tetrahedral-tetrahedral, octahedral-octahedral, and tetrahedral-octahedral interactions) and chemical potential to use in Monte Carlo simulations of order-disorder in qandilite. The simulated cation distributions compared favorably with those obtained experimentally, although the long-range ordering transition to the tetragonal P4122 phase was not observed when using only nearest-neighbor interactions. However, this transition could be observed following the addition of two extra parameters to the model. The simulations were used to calculate the effect of short- and long-range cation order on the configurational entropy of qandilite as a function of temperature. The calculated entropy of the high-temperature cubic phase was in very good agreement with the experimental value recently determined, supporting the suggestion that there is considerable short-range order in qandilite

Genome-wide analysis of ETS-family DNA-binding in vitro and in vivo

Peer reviewe

The Dataring intelligent tide gauge system remote site

Dataring is a computer based Logging and processing system which can be interrogated remotely by any 300 baud full duplex modem and terminal to transmit back data from up to seven sensors

Metasomatism of the continental crust and its impact on surface uplift: Insights from reactive‐transport modelling

High-elevation, low-relief continental plateaus are major topographic features and profoundly influence atmospheric circulation, sediment transport and storage, and biodiversity. Although orogenic surface-uplift mechanisms for modern continental plateaus near known plate margins like Tibet are well-characterized, they cannot account for examples in intracontinental settings like the Colorado Plateau. In contrast to canonical plate-tectonic uplift mechanisms, broad-scale hydration-induced metasomatism of the lower crust has been suggested to reduce its density and increase its buoyancy sufficiently to contribute to isostatic uplift. However, the relationships between key petrophysical properties in these environments are not fully quantified, which limits application of this model. Here, we develop a series of petrological models that describe the petrological and topographic effects of fluid–rock interaction in non-deforming continental crust of varying composition. We apply an open-system petrological modelling framework that utilizes reactive-transport calculations to determine the spatial and temporal scales over which mineralogic transformations take place compared with the magnitude of infiltration of aqueous fluids derived from devolatilization of subducting oceanic lithosphere. The buoyancy effect of hydration-induced de-densification is most significant for metabasic lower crust, intermediate for metapelitic crust, and minimal for granodioritic crust. We apply these results to a case study of the ~2 km-high Colorado Plateau and demonstrate that under ideal conditions, hydration of its lower–middle crust by infiltrating aqueous fluids released by the Farallon slab during Cenozoic low-angle subduction could have uplifted the plateau surface by a maximum of ~1 km over 16 Myr. However, realistically, although hydration likely has a measurable effect on surface tectonics, the uplift of orogenic plateaus is likely dominantly controlled by other factors, such as lithospheric delamination

Agents of Change: Using Transformative Learning Theory to Enhance Courses in Business Ethics and Social Entrepreneurship

How can we catalyze “entrepreneurial thinking” and cultivate a deeper understanding of social responsibility and sustainability in business education? Academic scholars have begun to explore the key characteristics and origins of an “entrepreneurial mindset” through new streams of research in the areas of “entrepreneurial cognition” and “design thinking”. Similarly, modern scholarship on “sustainable business” and “creating shared value” has offered a new sense of direction for research on social responsibility. If only a simple lecture or power point presentation could convey all the real-world complexities involved in actually creating shared value, or in effectively balancing “people, planet and profits.” If only we could identify the cognitive traits, skills, and abilities of the world’s most successful entrepreneurs and bottle them in an “entrepreneurial tonic” to be administered in our business school programs

Petrogenesis of arc-related peridotite hosted chromitite deposits in Sikhoran-Soghan mantle section, South Iran: evidence for proto-forearc spreading to boninitic stages

The Soghan-Sikhoran ophiolite in southeast Iran (Outer Zagros Ophiolite Belt) is a remnant of a series of Upper Triassic–Cretaceous supra-subduction zone (SSZ) ophiolites that formed along the Zagros suture zone, which is considered as the southern border of the Neo-Tethyan sea. These SSZ ophiolites are older than the Late Cretaceous Zagros ophiolites. The main part of the Soghan-Sikhoran ophiolite comprises layered ultramafic cumulates including dunites, wehrlites, and pyroxenites, and a tectonized mantle section including residual lherzolites, and depleted harzburgites with foliated/discordant dunite lenses. Podiform chromitites are common and are typically surrounded by thin dunitic haloes. Spinels in lherzolite–harzburgite are geochemically characterized by a low Cr# (42.0 to 52.6), and plot in an abyssal peridotite field on geochemical discrimination diagrams, whereas spinel in dunites and high-Cr chromitite spinels (Cr# = 52.4 to 76.4) show geochemical affinities to boninites. Lherzolites and harzburgites have low REE contents and experienced >17 vol% partial melting. The Soghan-Sikhoran ophiolite contains both high Cr# and low Cr# podiform chromitite types. Trace and REE element patterns of Soghan-Sikhoran rocks are similar to those in SSZ peridotites. The studied ophiolites show relatively moderate to high oxygen fugacities (ƒO2), with log units ranging from −0.4 to +0.4 for harzburgites, +0.2 for lherzolites, from − 0.7 to + 2.5 for pyroxenites, from +0.8 to +2.2 for dunites, and from + 0.6 to + 0.8 for chromitites. The moderate to high oxidation state of the studied upper-mantle ophiolitic complexes also suggests a boninitic source in the mantle wedge of the arc setting. The two-pyroxene thermometer yields mean equilibrium temperatures of 879 °C, 895 °C, 912 °C and 912 °C for harzburgites, lherzolites, dunites and pyroxenites, respectively. We therefore interpret that the spinels in the lherzolite-harzburgite crystallized from tholeiitic melt generated due to proto-forearc spreading and formation of the infant arc, whereas high-Cr# spinel in dunites and high-Cr# chromitite crystallized from boninitic melts during the mature arc stage, with an increasing contribution of slab-derived fluids at high ƒO2

Exome-wide somatic mutation characterization of small bowel adenocarcinoma

Small bowel adenocarcinoma (SBA) is an aggressive disease with limited treatment options. Despite previous studies, its molecular genetic background has remained somewhat elusive. To comprehensively characterize the mutational landscape of this tumor type, and to identify possible targets of treatment, we conducted the first large exome sequencing study on a population-based set of SBA samples from all three small bowel segments. Archival tissue from 106 primary tumors with appropriate clinical information were available for exome sequencing from a patient series consisting of a majority of confirmed SBA cases diagnosed in Finland between the years 2003-2011. Paired-end exome sequencing was performed using Illumina HiSeq 4000, and OncodriveFML was used to identify driver genes from the exome data. We also defined frequently affected cancer signalling pathways and performed the first extensive allelic imbalance (Al) analysis in SBA. Exome data analysis revealed significantly mutated genes previously linked to SBA (TP53, KRAS, APC, SMAD4, and BRAF), recently reported potential driver genes (SOX9, ATM, and ARID2), as well as novel candidate driver genes, such as ACVR2A, ACVR1B, BRCA2, and SMARCA4. We also identified clear mutation hotspot patterns in ERBB2 and BRAF. No BRAF V600E mutations were observed. Additionally, we present a comprehensive mutation signature analysis of SBA, highlighting established signatures 1A, 6, and 17, as well as U2 which is a previously unvalidated signature. Finally, comparison of the three small bowel segments revealed differences in tumor characteristics. This comprehensive work unveils the mutational landscape and most frequently affected genes and pathways in SBA, providing potential therapeutic targets, and novel and more thorough insights into the genetic background of this tumor type.Peer reviewe

The HadGEM2-ES implementation of CMIP5 centennial simulations

The scientific understanding of the Earth's climate system, including the central question of how the climate system is likely to respond to human-induced perturbations, is comprehensively captured in GCMs and Earth System Models (ESM). Diagnosing the simulated climate response, and comparing responses across different models, is crucially dependent on transparent assumptions of how the GCM/ESM has been driven - especially because the implementation can involve subjective decisions and may differ between modelling groups performing the same experiment. This paper outlines the climate forcings and setup of the Met Office Hadley Centre ESM, HadGEM2-ES for the CMIP5 set of centennial experiments. We document the prescribed greenhouse gas concentrations, aerosol precursors, stratospheric and tropospheric ozone assumptions, as well as implementation of land-use change and natural forcings for the HadGEM2-ES historical and future experiments following the Representative Concentration Pathways. In addition, we provide details of how HadGEM2-ES ensemble members were initialised from the control run and how the palaeoclimate and AMIP experiments, as well as the "emission-driven" RCP experiments were performed.</p