Electric-field-induced strain mechanisms in lead-free 94%(Bi1/2Na1/2)TiO3-6%BaTiO3

High resolution neutron diffraction has been used to investigate the structural origin of the large electric-field-induced remanent strain in 94(Bi1/2Na1/2)TiO3-6BaTiO(3) ceramics. The virgin material was found to be a mixture of near-cubic phases with slight tetragonal and rhombohedral distortions of a(0)a(0)c(+) and a(-)a(-)a(-) octahedral tilt type, respectively. Application of an electric field of 4.57 kV/mm transformed the sample to a predominantly rhombohedral a(-)a(-)a(-) modification with a significantly higher degree of structural distortion and a pronounced preferred orientation of the c-axis along the field direction. These electric field-induced structural effects contribute significantly to the macroscopic strain and polarization of this system.open40

A Comprehensive Mapping of the Druggable Cavities within the SARS-CoV-2 Therapeutically Relevant Proteins by Combining Pocket and Docking Searches as Implemented in Pockets 2.0

(1) Background: Virtual screening studies on the therapeutically relevant proteins of the severe acute respiratory syndrome Coronavirus 2 (SARS-CoV-2) require a detailed characterization of their druggable binding sites, and, more generally, a convenient pocket mapping represents a key step for structure-based in silico studies; (2) Methods: Along with a careful literature search on SARS-CoV-2 protein targets, the study presents a novel strategy for pocket mapping based on the combination of pocket (as performed by the well-known FPocket tool) and docking searches (as performed by PLANTS or AutoDock/Vina engines); such an approach is implemented by the Pockets 2.0 plug-in for the VEGA ZZ suite of programs; (3) Results: The literature analysis allowed the identification of 16 promising binding cavities within the SARS-CoV-2 proteins and the here proposed approach was able to recognize them showing performances clearly better than those reached by the sole pocket detection; and (4) Conclusions: Even though the presented strategy should require more extended validations, this proved successful in precisely characterizing a set of SARS-CoV-2 druggable binding pockets including both orthosteric and allosteric sites, which are clearly amenable for virtual screening campaigns and drug repurposing studies. All results generated by the study and the Pockets 2.0 plug-in are available for download

Piezoelectricity and rotostriction through polar and non-polar coupled instabilities in bismuth-based piezoceramics

Coupling of order parameters provides a means to tune functionality in advanced materials including multiferroics, superconductors, and ionic conductors. We demonstrate that the response of a frustrated ferroelectric state leads to coupling between order parameters under electric field depending on grain orientation. The strain of grains oriented along a specific crystallographic direction, 〈h00〉, is caused by converse piezoelectricity originating from a ferrodistortive tetragonal phase. For 〈hhh〉 oriented grains, the strain results from converse piezoelectricity and rotostriction, as indicated by an antiferrodistortive instability that promotes octahedral tilting in a rhombohedral phase. Both strain mechanisms combined lead to a colossal local strain of (2.4 ± 0.1) % and indicate coupling between oxygen octahedral tilting and polarization, here termed “rotopolarization”. These findings were confirmed with electromechanical experiments, in situ neutron diffraction, and in situ transmission electron microscopy in 0.75Bi$_{1/2}$Na$_{1/2}$TiO$_{3}$-0.25SrTiO$_{3}$. This work demonstrates that polar and non-polar instabilities can cooperate to provide colossal functional responses

U.S. Department of Energy Commercial Reference Building Models of the National Building Stock

The U.S. Department of Energy (DOE) Building Technologies Program has set the aggressive goal of producing marketable net-zero energy buildings by 2025. This goal will require collaboration between the DOE laboratories and the building industry. We developed standard or reference energy models for the most common commercial buildings to serve as starting points for energy efficiency research. These models represent fairly realistic buildings and typical construction practices. Fifteen commercial building types and one multifamily residential building were determined by consensus between DOE, the National Renewable Energy Laboratory, Pacific Northwest National Laboratory, and Lawrence Berkeley National Laboratory, and represent approximately two-thirds of the commercial building stock

Identification of embryonic stem cell-derived midbrain dopaminergic neurons for engraftment

Embryonic stem cells (ESCs) represent a promising source of midbrain dopaminergic (DA) neurons for applications in Parkinson disease. However, ESC-based transplantation paradigms carry a risk of introducing inappropriate or tumorigenic cells. Cell purification before transplantation may alleviate these concerns and enable identification of the specific DA neuron stage most suitable for cell therapy. Here, we used 3 transgenic mouse ESC reporter lines to mark DA neurons at 3 stages of differentiation (early, middle, and late) following induction of differentiation using Hes5::GFP, Nurr1::GFP, and Pitx3::YFP transgenes, respectively. Transplantation of FACS-purified cells from each line resulted in DA neuron engraftment, with the mid-stage and late-stage neuron grafts being composed almost exclusively of midbrain DA neurons. Mid-stage neuron cell grafts had the greatest amount of DA neuron survival and robustly induced recovery of motor deficits in hemiparkinsonian mice. Our data suggest that the Nurrl(+) stage (middle stage) of neuronal differentiation is particularly suitable for grafting ESC-derived DA neurons. Moreover, global transcriptome analysis of progeny from each of the ESC reporter lines revealed expression of known midbrain DA neuron genes and also uncovered previously uncharacterized midbrain genes. These data demonstrate remarkable fate specificity of ESC-derived DA neurons and outline a sequential stage-specific ESC reporter line paradigm for in vivo gene discovery

Cell-based Approaches to Joint Surface Repair : A Research Perspective

The authors are grateful for support to their research from Arthritis Research UK (grants 19271, 19429, 19667, 20050). None of the authors received any funding related to the writing of this manuscript, and the funding bodies did not play any role in the writing of the manuscript or decision to submit the manuscript for publication.Peer reviewedPublisher PD

Piezoelectricity and rotostriction through polar and non-polar coupled instabilities in bismuth-based piezoceramics

Coupling of order parameters provides a means to tune functionality in advanced materials including multiferroics, superconductors and ionic conductors. We demonstrate that the response of a frustrated ferroelectric state leads to coupling between order parameters under electric field depending on grain orientation. The strain of grains oriented along a specific crystallographic direction,〈h00〉, is caused by converse piezoelectricity originating from a ferrodistortive tetragonal phase. For〈hhh〉oriented grains, the strain results from converse piezoelectricity and rotostriction, as indicated by an antiferrodistortive instability that promotes octahedral tilting in a rhombohedral phase. Both strain mechanisms combined lead to a colossal local strain of (2.4 ± 0.1) % and indicate coupling between oxygen octahedral tilting and polarization, here termed “rotopolarization”. These findings were confirmed with electromechanical experiments, in situ neutron diffraction and in situ transmission electron microscopy in 0.75Bi1/2Na1/2TiO3-0.25SrTiO3. This work demonstrates that polar and non-polar instabilities can cooperate to provide colossal functional responses