Path integral Monte Carlo simulations of silicates

We investigate the thermal expansion of crystalline SiO$_2$ in the $\beta$-- cristobalite and the $\beta$-quartz structure with path integral Monte Carlo (PIMC) techniques. This simulation method allows to treat low-temperature quantum effects properly. At temperatures below the Debye temperature, thermal properties obtained with PIMC agree better with experimental results than those obtained with classical Monte Carlo methods.Comment: 27 pages, 10 figures, Phys. Rev. B (in press

Using plant wax markers to estimate the diet composition of grazing Holstein dairy cows

The objective of this study was to test whether diet selection of dairy cows under grazing conditions could be estimated using plant wax markers. Furthermore, differences between 2 cow strains and the effect of concentrate supplementation on plant species selection were investigated. The experiment was a study with a crossover design performed on an organic farm with 12 Swiss Holstein cows and 12 New Zealand Holstein cows. Both experimental periods consisted of a 21-d adaptation and a 7-d measurement period. All cows grazed full time in a rotational stocking system and received either no concentrate or 6 kg/d of a commercial cereal-grain mix. Representative herbage samples of each grazed paddock were taken and botanical composition of subsamples was manually determined. The average proportions of the plant species were 27.8% Lolium perenne, 6.1% Dactylis glomerata, 10.4% Trifolium repens, and 9.0% Taraxacum officinale. Other grass species were merged as "other grass" (38.2%) and other forb species as "other forbs" (8.5%). n-Alkanes, long-chain fatty acids, and long-chain alcohols (LCOH) were analyzed in the samples of plant species, concentrate, and feces from each cow. A linear discriminant analysis indicated that diet components were differentiated best with LCOH (96%) and worst with the combination of all marker groups together (12%). For each marker, the fecal marker recovery (FR) relative to dosed ytterbium was determined in 2 ways. Estimation of diet composition was performed with the software "EatWhat," and results were compared with botanical composition with the Aitchison distance. The results indicate that the diet composition of grazing dairy cows can be estimated using plant wax markers. Additionally, the calculation of FR led to mostly reliable results, yet this approach needs further validation. The most accurate estimation was achieved with the marker combination of n-alkanes and LCOH with a correction for FR. Less accurate estimations were achieved with long-chain fatty acids alone or in combination with n-alkanes. No difference relating to diet selection between the 2 cow strains was recorded, but supplemented cows apparently ingested higher proportions of T. repens than nonsupplemented cows. Awareness that supplementation influences selection behavior of grazing dairy cows may lead to adaptations in botanical composition of the pasture according to the demand of the animals

On the Absorption of X-rays in the Interstellar Medium

We present an improved model for the absorption of X-rays in the ISM intended for use with data from future X-ray missions with larger effective areas and increased energy resolution such as Chandra and XMM, in the energy range above 100eV. Compared to previous work, our formalism includes recent updates to the photoionization cross section and revised abundances of the interstellar medium, as well as a treatment of interstellar grains and the H2molecule. We review the theoretical and observational motivations behind these updates and provide a subroutine for the X-ray spectral analysis program XSPEC that incorporates our model.Comment: ApJ, in press, for associated software see http://astro.uni-tuebingen.de/nh

Evidence for anisotropic polar nanoregions in relaxor PMN: A neutron study of the elastic constants and anomalous TA phonon damping

We use neutron scattering to characterize the acoustic phonons in the relaxor PMN and demonstrate the presence of an anisotropic damping mechanism directly related to short-range, polar correlations. For a large range of temperatures above Tc ~ 210, K, where dynamic polar correlations exist, acoustic phonons propagating along [1\bar{1}0] and polarized along [110] (TA2 phonons) are overdamped and softened across most of the Brillouin zone. By contrast, acoustic phonons propagating along [100] and polarized along [001] (TA1 phonons) are overdamped and softened for only a limited range of wavevectors. The anisotropy and temperature dependence of the acoustic phonon energy linewidth are directly correlated with the elastic diffuse scattering, indicating that polar nanoregions are the cause of the anomalous behavior. The damping and softening vanish for q -> 0, i.e. for long-wavelength acoustic phonons, which supports the notion that the anomalous damping is a result of the coupling between the relaxational component of the diffuse scattering and the harmonic TA phonons. Therefore, these effects are not due to large changes in the elastic constants with temperature because the elastic constants correspond to the long-wavelength limit. We compare the elastic constants we measure to those from Brillouin scattering and to values reported for pure PT. We show that while the values of C44 are quite similar, those for C11 and C12 are significantly less in PMN and result in a softening of (C11-C12) over PT. There is also an increased elastic anisotropy (2C44/(C11-C12)) versus that in PT. These results suggest an instability to TA2 acoustic fluctuations in relaxors. We discuss our results in the context of the debate over the "waterfall" effect and show that they are inconsistent with TA-TO phonon coupling or other models that invoke the presence of a second optic mode.Comment: (21 pages, 16 figures, to be published in Physical Review B

Anr and Its Activation by PlcH Activity in Pseudomonas aeruginosa Host Colonization and Virulence

Pseudomonas aeruginosa hemolytic phospholipase C (PlcH) degrades phosphatidylcholine (PC), an abundant lipid in cell membranes and lung surfactant. A ΔplcHR mutant, known to be defective in virulence in animal models, was less able to colonize epithelial cell monolayers and was defective in biofilm formation on plastic when grown in lung surfactant. Microarray analyses found that strains defective in PlcH production had lower levels of Anr-regulated transcripts than the wild type. PC degradation stimulated the Anr regulon in an Anr-dependent manner under conditions where Anr activity was submaximal because of the presence of oxygen. Two PC catabolites, choline and glycine betaine (GB), were sufficient to stimulate Anr activity, and their catabolism was required for Anr activation. The addition of choline or GB to glucose-containing medium did not alter Anr protein levels, growth rates, or respiratory activity, and Anr activation could not be attributed to the osmoprotectant functions of GB. The Δanr mutant was defective in virulence in a mouse pneumonia model. Several lines of evidence indicate that Anr is important for the colonization of biotic and abiotic surfaces in both P. aeruginosa PAO1 and PA14 and that increases in Anr activity resulted in enhanced biofilm formation. Our data suggest that PlcH activity promotes Anr activity in oxic environments and that Anr activity contributes to virulence, even in the acute infection phase, where low oxygen tensions are not expected. This finding highlights the relationships among in vivo bacterial metabolism, the activity of the oxygen-sensitive regulator Anr, and virulence

Spin-Atomic Vibration Interaction and Spin-Flip Hamiltonian of a Single Atomic Spin in a Crystal Field

We derive the spin-atomic vibration interaction $V_{\rm SA}$ and the spin-flip Hamiltonian $V_{\rm SF}$ of a single atomic spin in a crystal field. We here apply the perturbation theory to a model with the spin-orbit interaction and the kinetic and potential energies of electrons. The model also takes into account the difference in vibration displacement between an effective nucleus and electrons, \Delta {{\boldmath r}}. Examining the coefficients of $V_{\rm SA}$ and $V_{\rm SF}$, we first show that $V_{\rm SA}$ appears for \Delta {{\boldmath r}}$\ne$0, while $V_{\rm SF}$ is present independently of \Delta {{\boldmath r}}. As an application, we next obtain $V_{\rm SA}$ and $V_{\rm SF}$ of an Fe ion in a crystal field of tetragonal symmetry. It is found that the magnitudes of the coefficients of $V_{\rm SA}$ can be larger than those of the conventional spin-phonon interaction depending on vibration frequency. In addition, transition probabilities per unit time due to $V_{\rm SA}$ and $V_{\rm SF}$ are investigated for the Fe ion with an anisotropy energy of $-|D|S_Z^2$, where $D$ is an anisotropy constant and $S_Z$ is the $Z$ component of a spin operator.Comment: 55 pages, 17 figures, to be published in J. Phys. Soc. Jpn. 79 (2010) No. 11, typos correcte

Predicting sexual problems in women: The relevance of sexual excitation and sexual inhibition

This is the post-print version of the article. The official published version can be obtained from the link below.Data from a non-clinical sample of 540 heterosexual women were used to examine the relationships between scores on the Sexual Excitation/Sexual Inhibition Inventory for Women (SESII-W) and ratings of current sexual problems, lifetime arousal difficulty, lifetime orgasm difficulty, and lifetime problems with low sexual interest. Multiple regression analyses also included several demographic/background variables as predictors: age, full-time employment, completed college, children in household, married, health ratings, importance of sex, and whether the woman was in a sexual relationship. The strongest statistical predictors of both current and lifetime sexual problems were the SESII-W inhibition factors Arousal Contingency and Concerns about Sexual Function. Demographic factors did not feature largely in any of the models predicting sexual problems even when statistically significant relationships were found. If future research supports the predictive utility of the SESII-W in identifying women who are more likely to experience sexual difficulties, these scales may be used as prognostic factors in treatment studies.This study was funded, in part, by a grant from the Lilly Centre for Women's Health

Ecological and Genomic Attributes of Novel Bacterial Taxa That Thrive in Subsurface Soil Horizons.

While most bacterial and archaeal taxa living in surface soils remain undescribed, this problem is exacerbated in deeper soils, owing to the unique oligotrophic conditions found in the subsurface. Additionally, previous studies of soil microbiomes have focused almost exclusively on surface soils, even though the microbes living in deeper soils also play critical roles in a wide range of biogeochemical processes. We examined soils collected from 20 distinct profiles across the United States to characterize the bacterial and archaeal communities that live in subsurface soils and to determine whether there are consistent changes in soil microbial communities with depth across a wide range of soil and environmental conditions. We found that bacterial and archaeal diversity generally decreased with depth, as did the degree of similarity of microbial communities to those found in surface horizons. We observed five phyla that consistently increased in relative abundance with depth across our soil profiles: Chloroflexi, Nitrospirae, Euryarchaeota, and candidate phyla GAL15 and Dormibacteraeota (formerly AD3). Leveraging the unusually high abundance of Dormibacteraeota at depth, we assembled genomes representative of this candidate phylum and identified traits that are likely to be beneficial in low-nutrient environments, including the synthesis and storage of carbohydrates, the potential to use carbon monoxide (CO) as a supplemental energy source, and the ability to form spores. Together these attributes likely allow members of the candidate phylum Dormibacteraeota to flourish in deeper soils and provide insight into the survival and growth strategies employed by the microbes that thrive in oligotrophic soil environments.IMPORTANCE Soil profiles are rarely homogeneous. Resource availability and microbial abundances typically decrease with soil depth, but microbes found in deeper horizons are still important components of terrestrial ecosystems. By studying 20 soil profiles across the United States, we documented consistent changes in soil bacterial and archaeal communities with depth. Deeper soils harbored communities distinct from those of the more commonly studied surface horizons. Most notably, we found that the candidate phylum Dormibacteraeota (formerly AD3) was often dominant in subsurface soils, and we used genomes from uncultivated members of this group to identify why these taxa are able to thrive in such resource-limited environments. Simply digging deeper into soil can reveal a surprising number of novel microbes with unique adaptations to oligotrophic subsurface conditions