Application of static charge transfer within an ionic-liquid force field and its effect on structure and dynamics

The effects of linear scaling of the atomic charges of a reference potential on the structure, dynamics, and energetics of the ionic liquid 1,3-dimethylimidazolium chloride are investigated. Diffusion coefficients that span over four orders of magnitude are observed between the original model and a scaled model in which the ionic charges are +/- 0.5 e. While the three-dimensional structure of the liquid is less affected, the partial radial distribution functions change markedly-with the positive result that for ionic charges of +/- 0.7 e, an excellent agreement is observed with ab initio molecular dynamics data. Cohesive energy densities calculated from these partial-charge models are also in better agreement with those calculated from the ab initio data. We postulate that ionic-liquid models in which the ionic charges are assumed to be +/- 1 e overestimate the intermolecular attractions between ions, which results in overstructuring, slow dynamics, and increased cohesive energy densities. The use of scaled-charge sets may be of benefit in the simulation of these systems-especially when looking at properties beyond liquid structure-thus providing on alternative to computationally expensive polarisable force fields.

Clustering and synchrony in laying hens: The effect of environmental resources on social dynamics

Laying hens generally choose to aggregate, but the extent to which the environments in which we house them impact on social group dynamics is not known. In this paper the effect of pen environment on spatial clustering is considered. Twelve groups of four laying hens were studied under three environmental conditions: wire floor (W), shavings (Sh) and perches, peat, nestbox and shavings (PPN). Groups experienced each environment twice, for five weeks each time, in a systematic order that varied from group to group. Video recordings were made one day per week for 30 weeks. To determine level of clustering, we recorded positional data from a randomly selected 20-min excerpt per video (a total of 20 min x 360 videos analysed). On screen, pens were divided into six equal areas. In addition, PPN pens were divided into an additional four (sub) areas, to account for the use of perches (one area per half perch). Every 5 s, we recorded the location of each bird and calculated location use over time, feeding synchrony and cluster scores for each environment. Feeding synchrony and cluster scores were compared against unweighted and weighted (according to observed proportional location use) Poisson distributions to distinguish between resource and social attraction.

The influence of Notches on Domain Dynamics in Ferroelectric Nanowires

The extent to which notches inhibit axial switching of polarization in ferroelectric nanowires was investigated by monitoring the switching behavior of single crystal BaTiO(3) wires before and after patterning triangular notches along their lengths. Static zero-field domain patterns suggested a strong domain-notch interaction, implying that notches should act as pinning sites for domain wall propagation. Surprisingly though, notches appeared to assist, rather than inhibit, polar switching. The origin of this effect was rationalized using finite element modeling of the electric field distribution along the notched wire; it was found that the air gap associated with the notch acted to enhance the local field, both in the air, and in the adjacent region of the ferroelectric. It seems that this local field enhancement outweighs any pinning interactions.

Do Changes in Current Flow as a Result of Arrays of Tidal Turbines Have an Effect on Benthic Communities?

Arrays of tidal energy converters have the potential to provide clean renewable energy for future generations. Benthic communities may, however, be affected by changes in current speeds resulting from arrays of tidal converters located in areas characterised by strong currents. Current speed, together with bottom type and depth, strongly influence benthic community distributions; however the interaction of these factors in controlling benthic dynamics in high energy environments is poorly understood. The Strangford Lough Narrows, the location of SeaGen, the world’s first single full-scale, grid-compliant tidal energy extractor, is characterised by spatially heterogenous high current flows. A hydrodynamic model was used to select a range of benthic community study sites that had median flow velocities between 1.5–2.4 m/s in a depth range of 25–30 m. 25 sites were sampled for macrobenthic community structure using drop down video survey to test the sensitivity of the distribution of benthic communities to changes in the flow field. A diverse range of species were recorded which were consistent with those for high current flow environments and corresponding to very tide-swept faunal communities in the EUNIS classification. However, over the velocity range investigated, no changes in benthic communities were observed. This suggested that the high physical disturbance associated with the high current flows in the Strangford Narrows reflected the opportunistic nature of the benthic species present with individuals being continuously and randomly affected by turbulent forces and physical damage. It is concluded that during operation, the removal of energy by marine tidal energy arrays in the far-field is unlikely to have a significant effect on benthic communities in high flow environments. The results are of major significance to developers and regulators in the tidal energy industry when considering the environmental impacts for site licences.

The calcium channel blocker used with cyclosporin has an effect on gingival overgrowth

Background/aims, To investigate whether the choice of calcium channel blocker, used in conjunction with cyclosporin A, affected the prevalence of gingival overgrowth.

Elafin prevents lipopolysaccharide-induced AP-1 and NF-kB activation via an effect on the ubiquitin-proteasome pathway

In this paper we follow on from our research into SLPI by assessing the immunomodulatory activity of elafin - an antiprotease related to SLPI and also present on the respiratory tract. We demonstrate for the first time that exogenously applied elafin inhibits lipopolysaccharide-induced activation of the NF-kappaB and AP-1 pathways in monocytes. I designed this project and supervised Marcus Butler during his MD thesis.

Incorporation of chitosan in acrylic bone cement: Effect on antibiotic release, bacterial biofilm formation and mechanical properties

Bacterial infection remains a significant problem following total joint replacement. Efforts to prevent recurrent implant infection, including the use of antibiotic-loaded bone cement for implant fixation at the time of revision surgery, are not always successful. In this in vitro study, we investigated whether the addition of chitosan to gentamicin-loaded Palacos® R bone cement increased antibiotic release and prevented bacterial adherence and biofilm formation by Staphylococcus spp. clinical isolates. Furthermore, mechanical tests were performed as a function of time post-polymerisation in pseudo-physiological conditions. The addition of chitosan to gentamicin-loaded Palacos® R bone cement significantly decreased gentamicin release and did not increase the efficacy of the bone cement at preventing bacterial colonisation and biofilm formation. Moreover, the mechanical performance of cement containing chitosan was significantly reduced after 28 days of saline degradation with the compressive and bending strengths not in compliance with the minimum requirements as stipulated by the ISO standard for PMMA bone cement. Therefore, incorporating chitosan into gentamicin-loaded Palacos® R bone cement for use in revision surgery has no clinical antimicrobial benefit and the detrimental effect on mechanical properties could adversely affect the longevity of the prosthetic joint.