Pressure-induced Miscibility Increase of CH4 in H2O: A Computational Study Using Classical Potentials

Methane and water demix under normal (ambient) pressure and temperature conditions, due to the polar nature of water and the apolar nature of methane. Recent experimental work has shown, though, that increasing the pressure to values between 1 and 2 GPa (10 to 20 kbar) leads to a marked increase of methane solubility in water, for temperatures which are well below the critical temperature for water. Here we perform molecular dynamics simulations based on classical force fields – which are well-used and have been validated at ambient conditions – for different values of pressure and temperature. We find the expected increase in miscibility for mixtures of methane and supercritical water; however our model fails to reproduce the experimentally observed increase in methane solubility at large pressures and below the critical temperature of water. This points to the need to develop more accurate force fields for methane and methane-water mixtures under pressure

Pasts and pagan practices: moving beyond Stonehenge

Theorizing the past is not restricted to archaeology and interpretations of 'past' both influence and are themselves constituted within politicized understandings of self, community and in certain instances, spirituality. 'The past in the imagination of the present' is appropriated, variously, to give meaning to the present or to justify actions and interpret experiences. Summer solstice at Stonehenge, with an estimated 21,000 celebrants in 2005, is only the most publicized appropriation (by pagans and other adherents of alternative spirituality and partying) of a 'sacred site'; and conflicts and negotiations occurring throughout Britain are represented in popular and academic presentations of this 'icon of Britishness'. This paper presents work from the Sacred Sites, Contested Rites/Rights Project (http://www.sacredsites.org.uk) project, a collaboration of archaeology and anthropology informed by pagan and alternative approaches and standpoints investigating and theorizing discourse and practice of heritage management and pagan site users. Whether in negotiations around the Stonehenge solstice access or in dealing with numerous other sites, boundaries between groups or discourses are not clearly drawn - discursive communities merge and re-emerge. But clearly 'past' and 'site' are increasingly important within today's Britain, even as television archaeology increases its following, and pagan numbers continue to grow.</p

In vitro estrogenicity of polybrominated diphenyl ethers, hydroxylated PBDEs, and polibrominated bisphenol A compounds

Polybrominated diphenyl ethers (PBDEs) are used in large quantities as additive flame retardants in plastics and textile materials. PBDEs are persistent compounds and have been detected in wildlife and in human adipose tissue and plasma samples. In this study, we investigated the (anti)estrogenic potencies of several PBDE congeners, three hydroxylated PBDEs (HO-PBDEs), and differently brominated bisphenol A compounds in three different cell line assays based on estrogen receptor (ER)-dependent luciferase reporter gene expression. In human T47D breast cancer cells stably transfected with an estrogen-responsive luciferase reporter gene construct (pEREtata-Luc), 11 PBDEs showed estrogenic potencies, with concentrations leading to 50␒nduction (EC50) varying from 2.5 to 7.3 μM. The luciferase induction of the most potent HO-PBDE [2-bromo-4-(2,4,6-tribromophenoxy)phenol] exceeded that of estradiol (E2), though at concentrations 50,000 times higher. As expected, brominated bisphenol A compounds with the lowest degree of bromination showed highest estrogenic potencies (EC50 values of 0.5 μM for 3-monobromobisphenol A). In an ERα-specific, stably transfected human embryonic kidney cell line (293-ERα-Luc), the HO-PBDE 4-(2,4,6-tribromophenoxy)phenol was a highly potent estrogen with an EC50 < 0.1 μM and a maximum 35- to 40-fold induction, which was similar to E2. In an analogous ERβ-specific 293-ERβs-Luc cell line, the agonistic potency of the 4-(2,4,6-tribromophenoxy)phenol was much lower (maximum 50␒nduction compared to E2), but EC50 values were comparable. These results indicate that several pure PBDE congeners, but especially HO-PBDEs and brominated bisphenol A-analogs, are agonists of both ERα and ERβ receptors, thus stimulating ER-mediated luciferase induction in vitro. These data also suggest that in vivo metabolism of PBDEs may produce more potent pseudoestrogens

Finding needles in haystacks: linking scientific names, reference specimens and molecular data for Fungi

DNA phylogenetic comparisons have shown that morphology-based species recognition often underestimates fungal diversity. Therefore, the need for accurate DNA sequence data, tied to both correct taxonomic names and clearly annotated specimen data, has never been greater. Furthermore, the growing number of molecular ecology and microbiome projects using high-throughput sequencing require fast and effective methods for en masse species assignments. In this article, we focus on selecting and re-annotating a set of marker reference sequences that represent each currently accepted order of Fungi. The particular focus is on sequences from the internal transcribed spacer region in the nuclear ribosomal cistron, derived from type specimens and/or ex-type cultures. Re-annotated and verified sequences were deposited in a curated public database at the National Center for Biotechnology Information (NCBI), namely the RefSeq Targeted Loci (RTL) database, and will be visible during routine sequence similarity searches with NR_prefixed accession numbers. A set of standards and protocols is proposed to improve the data quality of new sequences, and we suggest how type and other reference sequences can be used to improve identification of Fungi

A novel statistical method for classifying habitat generalists and specialists

Abstract. We develop a novel statistical approach for classifying generalists and specialists in two distinct habitats. Using a multinomial model based on estimated species relative abundance in two habitats, our method minimizes bias due to differences in sampling intensities between two habitat types as well as bias due to insufficient sampling within each habitat. The method permits a robust statistical classification of habitat specialists and generalists, without excluding rare species a priori. Based on a user-defined specialization threshold, the model classifies species into one of four groups: (1) generalist; (2) habitat A specialist; (3) habitat B specialist; and (4) too rare to classify with confidence. We illustrate our multinomial classification method using two contrasting data sets: (1) bird abundance in woodland and heath habitats in southeastern Australia and (2) tree abundance in secondgrowth (SG) and old-growth (OG) rain forests in the Caribbean lowlands of northeastern Costa Rica. We evaluate the multinomial model in detail for the tree data set. Our results for birds were highly concordant with a previous nonstatistical classification, but our method classified a higher fraction (57.7%) of bird species with statistical confidence. Based on a conservative specialization threshold and adjustment for multiple comparisons, 64.4% of tree species in the full sample were too rare to classify with confidence. Among the species classified, OG specialists constituted the largest class (40.6%), followed by generalist tree species (36.7%) and SG specialists (22.7%). The multinomial model was more sensitive than indicator value analysis or abundance-based phi coefficient indices in detecting habitat specialists and also detects generalists statistically. Classification of specialists and generalists based on rarefied subsamples was highly consistent with classification based on the full sample, even for sampling percentages as low as 20%. Major advantages of the new method are (1) its ability to distinguish habitat generalists (species with no significant habitat affinity) from species that are simply too rare to classify and (2) applicability to a single representative sample or a single pooled set of representative samples from each of two habitat types. The method as currently developed can be applied to no more than two habitats at a time

A retrospective study of PBDEs and PCBs in human milk from the Faroe Islands

BACKGROUND: Persistent organic pollutants (POPs) in wildlife and humans remain a cause of global concern, both in regard to traditional POPs, such as the polychlorinated biphenyls (PCBs), and emerging POPs, such as the polybrominated diphenyl ethers (PBDEs). To determine the time related concentrations, we analyzed human milk for these substances at three time points between 1987 and 1999. Polychlorobiphenylols (OH-PCBs), the dominating class of PCB metabolites, some of which are known to be strongly retained in human blood, were also included in the assessment. METHODS: We obtained milk from the Faroe Islands, where the population is exposed to POPs from their traditional diet (which may include pilot whale blubber). In addition to three pools, nine individual samples from the last time point were also analyzed. After cleanup, partitioning of neutral and acidic compounds, and separation of chemical classes, the analyses were carried out by gas chromatography and/or gas chromatography/mass spectrometry. RESULTS: Compared to other European populations, the human milk had high PCB concentrations, with pool concentrations of 2300 ng/g fat 1987, 1600 ng/g fat in 1994, and 1800 ng/g fat in 1999 (based on the sum of eleven major PCB congeners). The nine individual samples showed great variation in PCB concentrations. The OH-PCBs were present in trace amounts only, at levels of approximately 1% of the PCB concentrations. The PBDE concentrations showed a clear increase over time, and their concentrations in human milk from 1999 are among the highest reported so far from Europe, with results of individual samples ranging from 4.7 to 13 ng/g fat CONCLUSION: Although remote from pollution sources, the Faroe Islands show high concentrations of POPs in human milk, particularly PCBs, but also PBDEs. The PBDEs show increasing concentrations over time. The OH-PCB metabolites are poorly transferred to human milk, which likely is related to their acidic character