Imparting gas selective and pressure dependent porosity into a non-porous solid: Via coordination flexibility

Using a simple hard-soft acid-base concept we have deliberately designed gas-specific and pressure dependent porosity into a non-porous solid via coordination flexibility. This creates distinct gate-openings wherein the CO2 molecule opens-up the framework pores by rotating the ligand about the weaker hard-soft bonds (hard-soft gate control). For this, we have studied the CO2 gating behaviour of M(4-PyC)2 (M = Mg, Mn and Cu), which represent metals of varying hardness. A combination of quantum chemical calculations, molecular dynamics and Grand canonical Monte Carlo simulations were performed to examine the gate opening of the isonicotinate ligands in Mg(4-PyC)2. The simulations show that interaction of the CO2 molecules with the isonicotinate ligands at different CO2 loadings can result in pressure-dependent gate opening. Furthermore, the simulated CO2 uptake values calculated using the partially gate-opened structures at different loadings showed good agreement with the experimental uptake values. This provides an effective strategy for designing highly-stable dynamic porous solids employing rigid frameworks

The structure and regulation of the Irish equine industries: Links to considerations of equine welfare

The equine industries in Ireland are vibrant and growing. They are broadly classified into two sectors: Thoroughbred racing, and sports and leisure. This paper describes these sectors in terms of governance, education and training in equine welfare, and available data concerning horse numbers, identification, traceability and disposal. Animal welfare, and specifically equine welfare, has received increasing attention internationally. There is general acceptance of concepts such as animal needs and persons' responsibilities toward animals in their care, as expressed in the 'Five Freedoms'. As yet, little has been published on standards of equine welfare pertaining to Ireland, or on measures to address welfare issues here. This paper highlights the central role of horse identification and legal registration of ownership to safeguard the health and welfare of horses

The potential of parasitoid Hymenoptera as bioindicators of arthropod diversity in agricultural grasslands

1. As measuring biodiversity in its entirety is impractical, there is a need for bioindicators. This study tested the hypothesis that parasitoid Hymenoptera are potential bioindicators that provide a useful means to assess the wider biodiversity of arthropod populations in agro-ecosystems. There are a range of theoretical arguments to support such a claim, including the high trophic position of these taxa within the arthropod communities in which they occur, and the unique nature of their biological relationships with the majority of terrestrial arthropod groups. 2. A survey of 48 commercial farms was conducted and Generalized Linear Models used to investigate relationships between six taxa—parasitoid Hymenoptera, Coleoptera, Hemiptera, Diptera, Araneae and plants (species richness and sward height)—in agricultural grasslands. As well as relationships between these groups, the relationship of each individual group to the overall biodiversity of all other arthropod groups was explored. 3. Both abundance (r2 = 0·58) and taxon richness (r2 = 0·54) of parasitoid Hymenoptera had stronger relationships with overall arthropod taxon richness than any other arthropod group investigated. Parasitoid abundance also had a positive relationship with species richness of Coleoptera (r2 = 0·23) and Hemiptera (r2 = 0·47). 4. An historical data set demonstrated how the relationship between parasitoid abundance and overall arthropod taxon richness changes over the growing season. July, when the relationship was strongest, is potentially the most useful time to sample. 5. For use in routine monitoring, it is important that an effort be made to understand the seasonal influence on the relationship in the context being studied. Equal sampling effort must be made for all sites being compared and sites should be sampled as close together in the season as is possible. 6. Synthesis and applications. We show that, within agricultural grasslands, both the abundance and taxon richness of parasitoid Hymenoptera are more closely related with overall arthropod diversity than any other arthropod group investigated. The use of parasitoid abundance provides a simple and practicable monitoring tool for tracking change in wider arthropod diversity in agro-ecosystems

Low back pain status in elite and semi-elite Australian football codes: a cross-sectional survey of football (soccer), Australian rules, rugby league, rugby union and non-athletic controls

<p>Abstract</p> <p>Background</p> <p>Our understanding of the effects of football code participation on low back pain (LBP) is limited. It is unclear whether LBP is more prevalent in athletic populations or differs between levels of competition. Thus it was the aim of this study to document and compare the prevalence, intensity, quality and frequency of LBP between elite and semi-elite male Australian football code participants and a non-athletic group.</p> <p>Methods</p> <p>A cross-sectional survey of elite and semi-elite male Australian football code participants and a non-athletic group was performed. Participants completed a self-reported questionnaire incorporating the Quadruple Visual Analogue Scale (QVAS) and McGill Pain Questionnaire (short form) (MPQ-SF), along with additional questions adapted from an Australian epidemiological study. Respondents were 271 elite players (mean age 23.3, range 17–39), 360 semi-elite players (mean age 23.8, range 16–46) and 148 non-athletic controls (mean age 23.9, range 18–39).</p> <p>Results</p> <p>Groups were matched for age (p = 0.42) and experienced the same age of first onset LBP (p = 0.40). A significant linear increase in LBP from the non-athletic group, to the semi-elite and elite groups for the QVAS and the MPQ-SF was evident (p < 0.001). Elite subjects were more likely to experience more frequent (daily or weekly OR 1.77, 95% CI 1.29–2.42) and severe LBP (discomforting and greater OR 1.75, 95% CI 1.29–2.38).</p> <p>Conclusion</p> <p>Foolers in Australia have significantly more severe and frequent LBP than a non-athletic group and this escalates with level of competition.</p

Biochemical aspects of nitric oxide synthase feedback regulation by nitric oxide

Nitric oxide (NO) is a small gas molecule derived from at least three isoforms of the enzyme termed nitric oxide synthase (NOS). More than 15 years ago, the question of feedback regulation of NOS activity and expression by its own product was raised. Since then, a number of trials have verified the existence of negative feedback loop both in vitro and in vivo. NO, whether released from exogenous donors or applied in authentic NO solution, is able to inhibit NOS activity and also intervenes in NOS expression processes by its effect on transcriptional nuclear factor NF-κB. The existence of negative feedback regulation of NOS may provide a powerful tool for experimental and clinical use, especially in inflammation, when massive NOS expression may be detrimental

Quantitative and accounting methods/ Daff

vii, 303 hal.; 23 cm

Quantitative and accounting methods/ Daff

vii, 303 hal.; 23 cm

Computational high throughput screening of irMOFs: Proposing new materials for CO <inf>2</inf> capture

Metal organic frameworks (MOFs) are an emerging class of microporous materials which are generating considerable interest due to their high capacity for CO 2 sequestration and storage. Computational methods of studying MOF materials have recently become an important complement to synthetic work. With computation, detailed research can be carried out on aspects of a MOF which give rise to preferential adsorption, quantity adsorbed, and gas binding character. By applying well established predictive algorithms we intend to propose, in silico, novel MOFs designed to capture greenhouse gases. This study investigates the implementation of high throughput (HT) screening on isoreticular MOFs (irMOFs). The subclass of isoretcular MOFs possess the property that substituents on the organic linker molecules can be changed without altering the topology of the framework. Novel MOF materials with high CO 2 gas selectivity and absolute adsorption are screened by altering functional groups on a series of irMOFs

Grand canonical approach to modeling hydrogen trapping at vacancies in alpha-Fe

Vacancies in iron are hydrogen traps, important in the understanding of hydrogen embrittlement of steel. We present a grand canonical approach to computing the trap occupancy as a function of both temperature and hydrogen concentration from practically zero to super-saturation. Our method couples a purpose-made machine-learned H-Fe potential, which enables rapid sampling with near density functional theory accuracy, with a statistical mechanical calculation of the trap occu- pancy using the technique of nested sampling. In contrast to the conventional assumption (based on Oriani theory) that at industrially relevant hydrogen concentrations and ambient conditions vacancy traps are are fully occupied, we find that vacancy traps are less than fully occupied under these conditions, necessitating a reevaluation of how we think about “mobile hydrogen” in iron and steel