Dynamical density functional theory for dense atomic liquids

Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium density functional theory. This means that, given a reliable equilibrium free energy functional, the correct equilibrium fluid density profile is guaranteed. We show that when the isothermal compressibility is small, the DDFT generates the correct value for the speed of sound in a dense liquid. We also interpret the theory as a dynamical equation for a coarse grained fluid density and show that the theory can be used (making further approximations) to derive the standard mode coupling theory that is used to describe the glass transition. The present theory should provide a useful starting point for describing the dynamics of inhomogeneous atomic fluids.Comment: 14 pages, accepted for publication in J. Phys.: Condens. Matte

Intrinsic point defects and volume swelling in ZrSiO4 under irradiation

The effects of high concentration of point defects in crystalline ZrSiO4 as originated by exposure to radiation, have been simulated using first principles density functional calculations. Structural relaxation and vibrational studies were performed for a catalogue of intrinsic point defects, with different charge states and concentrations. The experimental evidence of a large anisotropic volume swelling in natural and artificially irradiated samples is used to select the subset of defects that give similar lattice swelling for the concentrations studied, namely interstitials of O and Si, and the anti-site Zr(Si), Calculated vibrational spectra for the interstitials show additional evidence for the presence of high concentrations of some of these defects in irradiated zircon.Comment: 9 pages, 7 (color) figure

Truthful Multi-unit Procurements with Budgets

We study procurement games where each seller supplies multiple units of his item, with a cost per unit known only to him. The buyer can purchase any number of units from each seller, values different combinations of the items differently, and has a budget for his total payment. For a special class of procurement games, the {\em bounded knapsack} problem, we show that no universally truthful budget-feasible mechanism can approximate the optimal value of the buyer within $\ln n$, where $n$ is the total number of units of all items available. We then construct a polynomial-time mechanism that gives a $4(1+\ln n)$-approximation for procurement games with {\em concave additive valuations}, which include bounded knapsack as a special case. Our mechanism is thus optimal up to a constant factor. Moreover, for the bounded knapsack problem, given the well-known FPTAS, our results imply there is a provable gap between the optimization domain and the mechanism design domain. Finally, for procurement games with {\em sub-additive valuations}, we construct a universally truthful budget-feasible mechanism that gives an $O(\frac{\log^2 n}{\log \log n})$-approximation in polynomial time with a demand oracle.Comment: To appear at WINE 201

Enamel of Yalkaparidon Coheni: Representative of a Distinctive Order of Tertiary Zalambdodont Marsupials

The enamel of an incisor and a premolar of Yalkaparidon coheni was examined by scanning electron microscopy in fractured and in sectioned, polished surfaces. The enamel of both teeth demonstrated: complete, ovoid and horse-shoe shaped prisms in a Pattern 2 arrangement; a simple parallel prism course; and, enamel tubules in abundance in the premolar but restricted to the innermost enamel in the incisor. Overall, the enamel ultrastructure supports the marsupial affiliation proposed for Yalkaparidon coheni but does not unambiguously ally it with any other order of marsupials. The observation of a significant ultrastructural difference between the anterior and posterior teeth of a marsupial emphasizes the need to sample both if available. In pursuing this, we report here also the lack of tubules in the anterior teeth of the extant Tarsipes rostratus. This together with a similar absence of typical marsupial tubules from the incisor of the extinct Yalkaparidon coheni, would suggest that the wombat is not the only surviving marsupial to have experimented so extensively with this particular structural feature. It is likely that further study will demonstrate an unexpected and relative lack of tubules in the incisor enamel of other fossil Australian marsupials

Editorial: Special issue – Austere relations: the changing relationship between the third sector, the state and the market in an era of austerity

The relationship between the third sector, the state and the market is in a state of flux. The Coalition, and subsequently the Conservative, administrations’ emphasis on austerity continues to play its part in shaping this relationship. As state funding for welfare services is cut and staffing levels are reduced in the name of deficit reduction, third sector organisations (TSOs), including community groups, and voluntary, charitable and other not-for-profit organisation, are increasingly being called upon to fill gaps in welfare provision and meet community needs. Their role and response to this call is shaped by a political ideology that seeks to blend free markets with communitarianism and volunteerism

Dynamical density functional theory for interacting Brownian particles: stochastic or deterministic?

We aim to clarify confusions in the literature as to whether or not dynamical density functional theories for the one-body density of a classical Brownian fluid should contain a stochastic noise term. We point out that a stochastic as well as a deterministic equation of motion for the density distribution can be justified, depending on how the fluid one-body density is defined -- i.e. whether it is an ensemble averaged density distribution or a spatially and/or temporally coarse grained density distribution.Comment: 10 pages, 1 figure, to be submitted to Journal of Physics A: Mathematical and Genera

Australia's first fossil marsupial mole (Notoryctemorphia) resolves controversies about their evolution and palaeoenvironmental origins

Fossils of a marsupial mole (Marsupialia, Notoryctemorphia, Notoryctidae) are described from early Miocene deposits in the Riversleigh World Heritage Area, northwestern Queensland, Australia. These represent the first unequivocal fossil record of the order Notoryctemorphia, the two living species of which are among the world's most specialized and bizarre mammals, but which are also convergent on certain fossorial placental mammals (most notably chrysochlorid golden moles). The fossil remains are genuinely ‘transitional', documenting an intermediate stage in the acquisition of a number of specializations and showing that one of these—the dental morphology known as zalambdodonty—was acquired via a different evolutionary pathway than in placentals. They, thus, document a clear case of evolutionary convergence (rather than parallelism) between only distantly related and geographically isolated mammalian lineages—marsupial moles on the island continent of Australia and placental moles on most other, at least intermittently connected continents. In contrast to earlier presumptions about a relationship between the highly specialized body form of the blind, earless, burrowing marsupial moles and desert habitats, it is now clear that archaic burrowing marsupial moles were adapted to and probably originated in wet forest palaeoenvironments, preadapting them to movement through drier soils in the xeric environments of Australia that developed during the Neogene

Dose-finding study of a 90-day contraceptive vaginal ring releasing estradiol and segesterone acetate.

ObjectiveTo evaluate serum estradiol (E2) concentrations during use of 90-day contraceptive vaginal rings releasing E2 75, 100, or 200 mcg/day and segesterone acetate (SA) 200 mcg/day to identify a dose that avoids hypoestrogenism.Study designWe conducted a multicenter dose-finding study in healthy, reproductive-aged women with regular cycles with sequential enrollment to increasing E2 dose groups. We evaluated serum E2 concentrations twice weekly for the primary outcome of median E2 concentrations throughout initial 30-day use (target ≥40 pg/mL). In an optional 2-cycle extension substudy, we randomized participants to 2- or 4-day ring-free intervals per 30-day cycle to evaluate bleeding and spotting based on daily diary information.ResultsSixty-five participants enrolled in E2 75 (n = 22), 100 (n = 21), and 200 (n = 22) mcg/day groups; 35 participated in the substudy. Median serum E2 concentrations in 75 and 100 mcg/day groups were <40 pg/mL. In the 200 mcg/day group, median E2 concentrations peaked on days 4-5 of CVR use at 194 pg/mL (range 114-312 pg/mL) and remained >40 pg/mL throughout 30 days; E2 concentrations were 37 pg/mL (range 28-62 pg/mL) on days 88-90 (n = 11). Among the E2 200 mcg/day substudy participants, all had withdrawal bleeding following ring removal. The 2-day ring-free interval group reported zero median unscheduled bleeding and two (range 0-16) and three (range 0-19) unscheduled spotting days in extension cycles 1 and 2, respectively. The 4-day ring-free interval group reported zero median unscheduled bleeding or spotting days.ConclusionsEstradiol concentrations with rings releasing E2 200 mcg/day and SA 200 mcg/day avoid hypoestrogenism over 30-day use.ImplicationsA 90-day contraceptive vaginal ring releasing estradiol 200 mcg/day and segesterone acetate 200 mcg/day achieves estradiol concentrations that should avoid hypoestrogenism and effectively suppresses ovulation

apex: phylogenetics with multiple genes.

Genetic sequences of multiple genes are becoming increasingly common for a wide range of organisms including viruses, bacteria and eukaryotes. While such data may sometimes be treated as a single locus, in practice, a number of biological and statistical phenomena can lead to phylogenetic incongruence. In such cases, different loci should, at least as a preliminary step, be examined and analysed separately. The r software has become a popular platform for phylogenetics, with several packages implementing distance-based, parsimony and likelihood-based phylogenetic reconstruction, and an even greater number of packages implementing phylogenetic comparative methods. Unfortunately, basic data structures and tools for analysing multiple genes have so far been lacking, thereby limiting potential for investigating phylogenetic incongruence. In this study, we introduce the new r package apex to fill this gap. apex implements new object classes, which extend existing standards for storing DNA and amino acid sequences, and provides a number of convenient tools for handling, visualizing and analysing these data. In this study, we introduce the main features of the package and illustrate its functionalities through the analysis of a simple data set