High temperature elastic anisotropy of the perovskite and post-perovskite polymorphs of Al2O3

Finite temperature ab initio molecular dynamics calculations were performed to determine the high temperature elastic and seismic properties of the perovskite and post-perovskite phases of pure end-member Al2O3. The post-perovskite phase exhibits very large degrees of shear-wave splitting. The incorporation of a few mole percent of Al2O3 into MgSiO3 is predicted to have little effect on the perovskite to post-perovskite phase transition pressure and seismic properties of the post-perovskite phase; although a small difference in shear-wave splitting may be observable

Marine tethysuchian crocodyliform from the ?Aptian-Albian (Lower Cretaceous) of the Isle of Wight, UK

A marine tethysuchian crocodyliform from the Isle of Wight, most likely from the Upper Greensand Formation (upper Albian, Lower Cretaceous), is described. However, we cannot preclude it being from the Ferruginous Sands Formation (upper Aptian), or more remotely, the Sandrock Formation (upper Aptian-upper Albian). The specimen consists of the anterior region of the right dentary, from the tip of the dentary to the incomplete fourth alveolus. This specimen increases the known geological range of marine tethysuchians back into the late Lower Cretaceous. Although we refer it to Tethysuchia incertae sedis, there are seven anterior dentary characteristics that suggest a possible relationship with the Maastrichtian-Eocene clade Dyrosauridae. We also review ‘middle’ Cretaceous marine tethysuchians, including putative Cenomanian dyrosaurids. We conclude that there is insufficient evidence to be certain that any known Cenomanian specimen can be safely referred to Dyrosauridae, as there are some cranial similarities between basal dyrosaurids and Cenomanian–Turonian marine ‘pholidosaurids’. Future study of middle Cretaceous tethysuchians could help unlock the origins of Dyrosauridae and improve our understanding of tethysuchian macroevolutionary trends

Updating grassland fertiliser recommendations: principles and practice

Author's copy of the final published version. Made available by permission of the publisher.Providing fertiliser recommendations for grassland is challenging due to the variety and complexity of livestock production systems ranging from extended grazing to fully housed 'zero grazing' systems. Many farms use multiple grazings and cuttings and there is a wide range of field conditions and grass growth potential. Nutrients recycled at grazing and nitrogen (N) fixed by clover add another layer of complexity and the quantity of grass production is dependent on livestock stocking rates and concentrate use, and can be considerably lower than growth potential. New grassland recommendation systems need to take account of and maximise the impact of recent research findings while also remaining relevant to modern livestock production systems. The challenge is to synthesise research into recommendations that are provided at an appropriate level of precision and area also easy to understand, accessible and recognisable so that farmers can relate them to their own systems. Only then will uptake and use of recommendation increase to further contribute towards improved nutrient use efficiency in grassland production

Electronic spin transitions and the seismic properties of ferrous iron-bearing MgSiO3 post-perovskite

The elastic constants of post-perovskite of chemical composition Mg0.9375Fe0.0625SiO3 and Mg0.8750Fe0.1250SiO3 have been calculated at 0 K and 136 GPa using ab initio methods. For both compositions studied, iron remains in a high-spin state below 180 GPa at 0 K. The effect of spin state on elastic properties is small. Logarithmic derivations of isotropic wave velocities and density with respect to ferrous iron content are similar to those predicted from pure end-members. Citation: Stackhouse, S., J. P. Brodholt, D. P. Dobson, and G. D. Price ( 2006), Electronic spin transitions and the seismic properties of ferrous iron-bearing MgSiO3 post-perovskite

P17 Dietary nitrate supplementation increases fractional exhaled nitric oxide : implications for the assessment of airway health in athletes

Background: Fractional exhaled nitric oxide (FeNO) is a simple tool that has an established role in the assessment of airway inflammation in athletes. Specifically, FeNO provides information concerning asthma phenotypes, aetiology of respiratory symptoms, response to anti-inflammatory agents, course of disease and adherence to medication. It is recognised that FeNO can be influenced by a variety of external factors (e.g. atopic status, exercise, respiratory tract infection), however, there remains limited research concerning the impact of dietary nitrate ingestion. The primary aim of this study was therefore to evaluate the effect of acute dietary nitrate supplementation on FeNO and resting pulmonary function parameters. Method: The study was conducted as a randomised double-blind placebo-controlled trial. Thirty male endurance trained athletes (age: 28 ± 6 yrs; BMI: 23 ± 2 kg.m-2) free from cardio-respiratory and metabolic disease, and stable at time of study entry (i.e. entirely asymptomatic without recent respiratory tract infection) attended the laboratory on two separate occasions. On arrival to the laboratory, athletes consumed either 140ml nitrate-rich beetroot juice (15.2 mmol nitrate) (NIT) or nitrate-depleted beetroot juice (0 mmol nitrate) (PLA). In accordance with international guidelines all athletes performed resting FeNO and forced spirometry (2.5hrs post ingestion). Airway inflammation was evaluated using established FeNO thresholds: (intermediate [≥25ppb] and high [>50ppb]). Results: All athletes demonstrated normal baseline lung function (FEV1 % predicted >80%). A three-fold rise in resting FeNO was observed following NIT (median [IQR]): 32ppb [37] in comparison to PLA: 10ppb [12] (P0.05). Conclusion: Dietary nitrate ingestion should be considered when employing FeNO for the assessment of airway health in athletes. Our findings have implications concerning the decision to initiate or modify inhaler therapy. Further research is therefore required to determine the impact of chronic dietary nitrate ingestion on pulmonary function and bronchoprovocation testing in athletes with pre-existing asthma and/or exercise-induced bronchoconstriction

Ab initio study of the phase separation of argon in molten iron at high pressures

Using first-principles molecular dynamics (MD) simulations, we study the solubility of argon in molten iron at high pressures and temperatures. In particular we explore whether the low pressure immiscibility of liquid Fe and Ar persists to high pressure (130 GPa) and temperature (4500K), or whether they mix. Starting from a variety of Fe/Ar mixtures we find that they always separate rapidly into two liquids. We conclude that there is no evidence for a significant increase in the solubility of Ar in Fe at these conditions. We cannot, therefore, attribute the lower melting temperatures of Fe obtained from DAC experiments compared to those obtained from ab initio calculations and shock experiments, to eutectic melting between Fe and the Ar pressure medium

Comment on “Using NMR to Test Molecular Mobility during a Chemical Reaction” ()

A study reported inThe Journal of Physical Chemistry Letters(Wang et al.,2021,12, 2370) of “boosted mobility” measured by diffusion NMR experiments contains significant errors in data analysis and interpretation. We carefully reanalyzed the same data and find no evidence of boosted mobility, and we identify several sources of error

Elastic anisotropy of FeSiO3 end-members of the perovskite and post-perovskite phases

The athermal elastic constants of the perovskite and post-perovskite polymorphs of pure end-member FeSiO3 were calculated from ab initio calculations. We predict that incorporating ten mole percent FeSiO3 together with four mole percent Al2O3 into MgSiO3 reduces the perovskite to post-perovskite phase transition pressure by 5 GPa. Small changes in the seismic properties of the post-perovskite phase due to the incorporation of iron and alumina are compatible with observations for the lower mantle. MgSiO3 post-perovskite enriched in fifty percent or more iron may be responsible for ultra-low velocity zones at the base of the mantle

Biocatalytic degradation of pharmaceuticals, personal care products, industrial chemicals, steroid hormones and pesticides in a membrane distillation-enzymatic bioreactor

© 2017 Elsevier Ltd Laccase-catalyzed degradation of a broad spectrum of trace organic contaminants (TrOCs) by a membrane distillation (MD)-enzymatic membrane bioreactor (EMBR) was investigated. The MD component effectively retained TrOCs (94–99%) in the EMBR, facilitating their continuous biocatalytic degradation. Notably, the extent of TrOC degradation was strongly influenced by their molecular properties. A significant degradation (above 90%) of TrOCs containing strong electron donating functional groups (e.g., hydroxyl and amine groups) was achieved, while a moderate removal was observed for TrOCs containing electron withdrawing functional groups (e.g., amide and halogen groups). Separate addition of two redox-mediators, namely syringaldehyde and violuric acid, further improved TrOC degradation by laccase. However, a mixture of both showed a reduced performance for a few pharmaceuticals such as primidone, carbamazepine and ibuprofen. Mediator addition increased the toxicity of the media in the enzymatic bioreactor, but the membrane permeate (i.e., final effluent) was non-toxic, suggesting an added advantage of coupling MD with EMBR