Grain boundary space charge effect in Zirconia

According to the space charge concept, oxygen vacancies are depleted in the grain boundary space charge layers of acceptor-doped ZrO2; whereas electrons are expected to accumulate in the space charge layers if present, leading to significant changes in the grain boundary electrical properties. In this work, electrons were introduced to 8 mol % TiO2 and 7.36 mol % Y2O3-codoped ZrO2 by annealing in the mixture of 2% H-2-Ar; as a result, the grain boundary arc disappeared, and the electrical conductivities increased considerably, especially for the sample with finer grain size. Both phenomena suggest highly conductive grain boundaries resulting from the accumulation of electrons in the space charge layers. (C) 2003 The Electrochemical Society

Computational structure‐based drug design: Predicting target flexibility

The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing a competitive advantage in early phases of drug discovery. Medium and small companies with strong focus on computational chemistry are being created, some of them having introduced important leads in drug design pipelines. An important source for this success is the extraordinary development of faster and more efficient techniques for describing flexibility in three‐dimensional structural molecular modeling. At different levels, from docking techniques to atomistic molecular dynamics, conformational sampling between receptor and drug results in improved predictions, such as screening enrichment, discovery of transient cavities, etc. In this review article we perform an extensive analysis of these modeling techniques, dividing them into high and low throughput, and emphasizing in their application to drug design studies. We finalize the review with a section describing our Monte Carlo method, PELE, recently highlighted as an outstanding advance in an international blind competition and industrial benchmarks.We acknowledge the BSC-CRG-IRB Joint Research Program in Computational Biology. This work was supported by a grant from the Spanish Government CTQ2016-79138-R.J.I. acknowledges support from SVP-2014-068797, awarded by the Spanish Government.Peer ReviewedPostprint (author's final draft

Chromospheric Evaporation in an X1.0 Flare on 2014 March 29 Observed with IRIS and EIS

Chromospheric evaporation refers to dynamic mass motions in flare loops as a result of rapid energy deposition in the chromosphere. These have been observed as blueshifts in X-ray and extreme-ultraviolet (EUV) spectral lines corresponding to upward motions at a few tens to a few hundreds of km/s. Past spectroscopic observations have also revealed a dominant stationary component, in addition to the blueshifted component, in emission lines formed at high temperatures (~10 MK). This is contradictory to evaporation models predicting predominant blueshifts in hot lines. The recently launched Interface Region Imaging Spectrograph (IRIS) provides high resolution imaging and spectroscopic observations that focus on the chromosphere and transition region in the UV passband. Using the new IRIS observations, combined with coordinated observations from the EUV Imaging Spectrometer, we study the chromospheric evaporation process from the upper chromosphere to corona during an X1.0 flare on 2014 March 29. We find evident evaporation signatures, characterized by Doppler shifts and line broadening, at two flare ribbons separating from each other, suggesting that chromospheric evaporation takes place in successively formed flaring loops throughout the flare. More importantly, we detect dominant blueshifts in the high temperature Fe XXI line (~10 MK), in agreement with theoretical predictions. We also find that, in this flare, gentle evaporation occurs at some locations in the rise phase of the flare, while explosive evaporation is detected at some other locations near the peak of the flare. There is a conversion from gentle to explosive evaporation as the flare evolves.Comment: ApJ in pres