On Calculation of Thermal Conductivity from Einstein Relation in Equilibrium MD

In equilibrium molecular dynamics, Einstein relation can be used to calculate the thermal conductivity. This method is equivalent to Green-Kubo relation and it does not require a derivation of an analytical form for the heat current. However, it is not commonly used as Green-Kubo relationship. Its wide use is hindered by the lack of a proper definition for integrated heat current (energy moment) under periodic boundary conditions. In this paper, we developed an appropriate definition for integrated heat current to calculate thermal conductivity of solids under periodic conditions. We applied this method to solid argon and silicon based systems; compared and contrasted with the Green-Kubo approach.Comment: We updated this manuscript from second version by changing the title and abstract. This paper is submitted to J. Chem. Phy

Apache Mahout: Machine Learning on Distributed Dataflow Systems

Apache Mahout is a library for scalable machine learning (ML) on distributed dataflow systems, offering various implementations of classification, clustering, dimensionality reduction and recommendation algorithms. Mahout was a pioneer in large-scale machine learning in 2008, when it started and targeted MapReduce, which was the predominant abstraction for scalable computing in industry at that time. Mahout has been widely used by leading web companies and is part of several commercial cloud offerings. In recent years, Mahout migrated to a general framework enabling a mix of dataflow programming and linear algebraic computations on backends such as Apache Spark and Apache Flink. This design allows users to execute data preprocessing and model training in a single, unified dataflow system, instead of requiring a complex integration of several specialized systems. Mahout is maintained as a community-driven open source project at the Apache Software Foundation, and is available under https://mahout.apache.org

Competitor phenology as a social cue in breeding site selection

Predicting habitat quality is a major challenge for animals selecting a breeding patch, because it affects reproductive success. Breeding site selection may be based on previous experience, or on social information from the density and success of competitors with an earlier phenology. Variation in animal breeding phenology is often correlated with variation in habitat quality. Generally, animals breed earlier in high-quality habitats that allow them to reach a nutritional threshold required for breeding earlier or avoid nest predation. In addition, habitat quality may affect phenological overlap between species and thereby interspecific competition. Therefore, we hypothesized that competitor breeding phenology can be used as social cue by settling migrants to locate high-quality breeding sites. To test this hypothesis, we experimentally advanced and delayed hatching phenology of two resident tit species on the level of study plots and studied male and female settlement patterns of migratory pied flycatchers Ficedula hypoleuca. The manipulations were assigned at random in two consecutive years, and treatments were swapped between years in sites that were used in both years. In both years, males settled in equal numbers across treatments, but later arriving females avoided pairing with males in delayed phenology plots. Moreover, male pairing probability declined strongly with arrival date on the breeding grounds. Our results demonstrate that competitor phenology may be used to assess habitat quality by settling migrants, but we cannot pinpoint the exact mechanism (e.g. resource quality, predation pressure or competition) that has given rise to this pattern. In addition, we show that opposing selection pressures for arrival timing may give rise to different social information availabilities between sexes. We discuss our findings in the context of climate warming, social information use and the evolution of protandry in migratory animals

The anatomy of collective failure in the Netherlands

A review of evaluation findings on Dutch policy successes and failures points to the influence of political culture on policy effectiveness

Electrical transport measurements in the superconducting state of Bi2212 and Tl2201

Precise measurements of the in-plane microwave surface impedance of high-quality single crystals of Bi2212 and Tl2201 are used to probe the relaxation time of nodal quasiparticles in the d-wave superconducting state through a two-fluid analysis of the microwave conductivity. While this analysis requires us to posit a form for the frequency-dependent quasiparticle conductivity, we clearly demonstrate that the extraction of the relaxation rate is quite insensitive to the assumed shape of the quasiparticle spectrum. The robustness of the analysis is rooted in the oscillator-strength sum rule and the fact that we simultaneously measure the real and imaginary parts of the conductivity. In both Bi2212 and Tl2201 we infer a linear temperature dependence of the transport relaxation rate 1/tau and a small but finite zero-temperature intercept. The linear temperature dependence of 1/tau is in accord with expectations for weak elastic scattering in an unconventional superconductor with line nodes and a small residual density of states. The same analysis reveals an onset of inelastic scattering at higher temperatures similar to that seen in the YBCO superconductors. Finally we extrapolate the two-fluid model over a range of frequencies up to five times the measurement frequency, where the extrapolation predicts behaviour that is qualitatively similar to terahertz conductivity data on Bi2212 thin films. While relaxation rates in Bi2212 and Tl2201 are substantially higher than in YBCO there are qualitative similarities between all three materials, and the differences can likely be attributed to varying levels of static disorder. We therefore conclude that a universal picture of quasiparticle scattering in the cuprates is emerging.Comment: 10 pages, 9 figure

An experimental and modeling study on the reactivity of extremely fuel-rich methane/dimethyl ether mixtures

Chemical reactions in stoichiometric to fuel-rich methane/dimethyl ether/air mixtures (fuel air equiva- lence ratio φ=1–20) were investigated by experiment and simulation with the focus on the conversion of methane to chemically more valuable species through partial oxidation. Experimental data from dif- ferent facilities were measured and collected to provide a large database for developing and validating a reaction mechanism for extended equivalence ratio ranges. Rapid Compression Machine ignition delay times and species profiles were collected in the temperature range between 660 and 1052 K at 10 bar and equivalence ratios of φ= 1–15. Ignition delay times and product compositions were measured in a shock tube at temperatures of 630–1500 K, pressures of 20–30 bar and equivalence ratios of φ= 2 and 10. Ad- ditionally, species concentration profiles were measured in a flow reactor at temperatures between 473 and 973 K, a pressure of 6 bar and equivalence ratios of φ= 2, 10, and 20. The extended equivalence ratio range towards extremely fuel-rich mixtures as well as the reaction-enhancing effect of dimethyl ether were studied because of their usefulness for the conversion of methane into chemically valuable species through partial oxidation at these conditions. Since existing reaction models focus only on equivalence ratios in the range of φ= 0.3–2.5, an extended chemical kinetics mechanism was developed that also covers extremely fuel-rich conditions of methane/dimethyl ether mixtures. The measured ignition delay times and species concentration profiles were compared with the predictions of the new mechanism, which is shown to predict well the ignition delay time and species concentration evolution measure- ments presented in this work. Sensitivity and reaction pathway analyses were used to identify the key reactions governing the ignition and oxidation kinetics at extremely fuel-rich conditions

The impact of a reduced dose of dexamethasone on glucose control after coronary artery bypass surgery

<p>Abstract</p> <p>Background</p> <p>Intensive insulin therapy to maintain normoglycemia after cardiac surgery reduces morbidity and mortality. We investigated the magnitude and duration of hyperglycemia caused by dexamethasone administered after cardiopulmonary bypass.</p> <p>Methods</p> <p>A single-center before-after cohort study was performed. All consecutive patients undergoing coronary artery bypass grafting with cardiopulmonary bypass during a 6-month period were included. Insulin administration was guided by a sliding scale protocol. Halfway the observation period, the dexamethasone protocol was changed. The single dose (1D) group received a pre-operative dose of dexamethasone of 1 mg/kg. The double dose group (2D) received an additional dose of 0.5 mg/kg of dexamethasone post-operatively at ICU admission.</p> <p>Results</p> <p>We included 116 patients in the 1D group and 158 patients in the 2D group. There were no significant baseline differences between the groups. Median Euroscore was 5. In univariable analysis, the glucose level was different between groups 1D and 2D at 4, 6, 9, 12 and 24 hours after ICU admission (all p < 0.001). Insulin infusion was higher in the 1D group. Corrected for insulin dose in multivariable linear analysis, the difference in glucose between the 1D and 2D groups was 1.5 mmol/L (95% confidence interval 1.0–2.0, p < 0.001) 12 hours after ICU admission.</p> <p>Conclusion</p> <p>Dexamethasone exerts a hyperglycemic effect in cardiac surgery patients. Patients receiving high-dose corticosteroid therapy should be monitored and treated more intensively for hyperglycemic episodes.</p