Molecules in clusters: the case of planar LiBeBCNOF built from a triangular form LiOB and a linear four-center species FBeCN

Krueger some years ago proposed a cluster LiBeBCNOF, now called periodane. His ground-state isomer proposal has recently been refined by Bera et al. using DFT. Here, we take the approach of molecules in such a cluster as starting point. We first study therefore the triangular molecule LiOB by coupled cluster theory (CCSD) and thereby specify accurately its equilibrium geometry in free space. The second fragment we consider is FBeCN, but treated now by restricted Hartree-Fock (RHF) theory. This four-center species is found to be linear, and the bond lengths are obtained from both RHF and CCSD calculations. Finally, we bring these two entities together and find that while LiOB remains largely intact, FBeCN becomes bent by the interaction with LiOB. Hartree-Fock and CCSD theories then predict precisely the same lowest isomer found by Bera et al. solely on the basis of DFT.Comment: to appear in Phys. Lett.

Analysis of acoustic emission during the melting of embedded indium particles in an aluminum matrix: a study of plastic strain accommodation during phase transformation

Acoustic emission is used here to study melting and solidification of embedded indium particles in the size range of 0.2 to 3 um in diameter and to show that dislocation generation occurs in the aluminum matrix to accommodate a 2.5% volume change. The volume averaged acoustic energy produced by indium particle melting is similar to that reported for bainite formation upon continuous cooling. A mechanism of prismatic loop generation is proposed to accommodate the volume change and an upper limit to the geometrically necessary increase in dislocation density is calculated as 4.1 x 10^9 cm^-2 for the Al-17In alloy. Thermomechanical processing is also used to change the size and distribution of the indium particles within the aluminum matrix. Dislocation generation with accompanied acoustic emission occurs when the melting indium particles are associated with grain boundaries or upon solidification where the solid-liquid interfaces act as free surfaces to facilitate dislocation generation. Acoustic emission is not observed for indium particles that require super heating and exhibit elevated melting temperatures. The acoustic emission work corroborates previously proposed relaxation mechanisms from prior internal friction studies and that the superheat observed for melting of these micron-sized particles is a result of matrix constraint.Comment: Presented at "Atomistic Effects in Migrating Interphase Interfaces - Recent Progress and Future Study" TMS 201

Bending the curve of terrestrial biodiversity needs an integrated strategy

Increased efforts are required to prevent further losses to terrestrial biodiversity and the ecosystem services that it provides1,2. Ambitious targets have been proposed, such as reversing the declining trends in biodiversity3; however, just feeding the growing human population will make this a challenge4. Here we use an ensemble of land-use and biodiversity models to assess whether—and how—humanity can reverse the declines in terrestrial biodiversity caused by habitat conversion, which is a major threat to biodiversity5. We show that immediate efforts, consistent with the broader sustainability agenda but of unprecedented ambition and coordination, could enable the provision of food for the growing human population while reversing the global terrestrial biodiversity trends caused by habitat conversion. If we decide to increase the extent of land under conservation management, restore degraded land and generalize landscape-level conservation planning, biodiversity trends from habitat conversion could become positive by the mid-twenty-first century on average across models (confidence interval, 2042–2061), but this was not the case for all models. Food prices could increase and, on average across models, almost half (confidence interval, 34–50%) of the future biodiversity losses could not be avoided. However, additionally tackling the drivers of land-use change could avoid conflict with affordable food provision and reduces the environmental effects of the food-provision system. Through further sustainable intensification and trade, reduced food waste and more plant-based human diets, more than two thirds of future biodiversity losses are avoided and the biodiversity trends from habitat conversion are reversed by 2050 for almost all of the models. Although limiting further loss will remain challenging in several biodiversity-rich regions, and other threats—such as climate change—must be addressed to truly reverse the declines in biodiversity, our results show that ambitious conservation efforts and food system transformation are central to an effective post-2020 biodiversity strategy

Whole-genome sequencing reveals host factors underlying critical COVID-19

Critical COVID-19 is caused by immune-mediated inflammatory lung injury. Host genetic variation influences the development of illness requiring critical care1 or hospitalization2,3,4 after infection with SARS-CoV-2. The GenOMICC (Genetics of Mortality in Critical Care) study enables the comparison of genomes from individuals who are critically ill with those of population controls to find underlying disease mechanisms. Here we use whole-genome sequencing in 7,491 critically ill individuals compared with 48,400 controls to discover and replicate 23 independent variants that significantly predispose to critical COVID-19. We identify 16 new independent associations, including variants within genes that are involved in interferon signalling (IL10RB and PLSCR1), leucocyte differentiation (BCL11A) and blood-type antigen secretor status (FUT2). Using transcriptome-wide association and colocalization to infer the effect of gene expression on disease severity, we find evidence that implicates multiple genes—including reduced expression of a membrane flippase (ATP11A), and increased expression of a mucin (MUC1)—in critical disease. Mendelian randomization provides evidence in support of causal roles for myeloid cell adhesion molecules (SELE, ICAM5 and CD209) and the coagulation factor F8, all of which are potentially druggable targets. Our results are broadly consistent with a multi-component model of COVID-19 pathophysiology, in which at least two distinct mechanisms can predispose to life-threatening disease: failure to control viral replication; or an enhanced tendency towards pulmonary inflammation and intravascular coagulation. We show that comparison between cases of critical illness and population controls is highly efficient for the detection of therapeutically relevant mechanisms of disease

Resource Advantage Theory and Fair Trade Social Enterprises

This paper will investigate the competitive position of both fair trade (FT) social enterprises Divine Chocolate Ltd (Divine) and Cafédirect in their respective UK markets, namely chocolate confectionery and hot beverages. Using Eisenhardt’s (1989, 1991, and 2007) approach to building theory from multiple case studies, this four-year PhD study aims to identify the resources that enable FT social enterprises to compete. This research draws on recent developments in competition theory such as resource advantage theory (R-A theory), termed a general theory of competition. The paper will critically analyse if the social and ethical elements of these firm’s product offerings really constitute meaningful differentiators (i.e. comparative advantage) as required by R-A theory (Hunt and Morgan 1995, Hunt 2001). Hunt and Derozier (2004) argue that R-A theory can ground theories of business and marketing strategy and therefore identifying the competitive resources of FT social enterprises will have important strategic implications. The research findings show that both Divine and Cafédirect have established a mainstream competitive position in specific product segments and distribution channels. Thus illustrating intra-industry demand to be heterogeneous. In addition, both companies have been a catalyst for change by influencing the strategies and policies of both branded manufactures and retailers such as Cooperative Food (CF). The key theoretical contribution validates ‘social resources’ and its three inter-related components: ethical and social commitments, connections with partners and consistency of behaviour as a resource to extend R-A theory. These ‘social resources’ in combination with both relational resources and threshold capabilities (e.g. product quality) result in a competitive position for both case organisations. The ethical and social commitments of ‘social resources’ also appears to provide an example of an ethical underpinning to Relationship Marketing. The identification of ‘social resources’ has important wider implications for both other social enterprises and those companies who are aiming to achieve a competitive position based on social commitments

Treating first episode psychosis - The service users' perspective:A focus group evaluation

UK national guidance has prioritized developing specialist services for first episode psychosis. Such services are in the early stages of development and a definitive treatment model has yet to be established. The aim of this study was to explore service users' experiences of a first episode intervention designed along evidence-based 'best practice' guidelines and to establish specific elements seen as effective to help inform future service planning and provision. Twelve users of a specialist first episode service participated in focus groups. These were then analyzed using Interpretative Phenomenological Analysis, a specialized form of content analysis. Key elements identified by the service users included the 'human' approach as a key to the recovery process, being involved in treatment decisions, flexibility of appointments, high nurse to patient ratio, reduction in psychotic symptoms, increased confidence and independence and the provision of daily structure. To our knowledge, this is the first systematic qualitative evaluation of users' experience of a specialist first episode treatment intervention. Our findings indicate that adherence to best practice guidelines was appreciated. Regular focus groups provide a continuous audit cycle incorporating service improvements in line with government recommendations, centrally informed by the service users' and caregivers' perspective