Equilibrium solvation in quadrupolar solvents

We present a microscopic theory of equilibrium solvation in solvents with zero dipole moment and non-zero quadrupole moment (quadrupolar solvents). The theory is formulated in terms of autocorrelation functions of the quadrupolar polarization (structure factors). It can be therefore applied to an arbitrary dense quadrupolar solvent for which the structure factors are defined. We formulate a simple analytical perturbation treatment for the structure factors. The solute is described by coordinates, radii, and partial charges of constituent atoms. The theory is tested on Monte Carlo simulations of solvation in model quadrupolar solvents. It is also applied to the calculation of the activation barrier of electron transfer reactions in a cleft-shaped donor-acceptor complex dissolved in benzene with the structure factors of quadrupolar polarization obtained from Molecular Dynamics simulations.Comment: Submitted to J. Chem. Phys., 20 pages and 13 figure

Lamb Production Costs: Analyses of Composition and Elasticities Analysis of Lamb Production Costs

Since lamb is a commodity, producers cannot control the price of the product they sell. Therefore, managing production costs is a necessity. We explored the study of elasticities as a tool for basing decision-making in sheep production, and aimed at investigating the composition and elasticities of lamb production costs, and their influence on the performance of the activity. A representative sheep production farm, designed in a panel meeting, was the base for calculation of lamb production cost. We then performed studies of: i) costs composition, and ii) cost elasticities for prices of inputs and for zootechnical indicators. Variable costs represented 64.15% of total cost, while 21.66% were represented by operational fixed costs, and 14.19% by the income of the factors. As for elasticities to input prices, the opportunity cost of land was the item to which production cost was more sensitive: a 1% increase in its price would cause a 0.2666% increase in lamb cost. Meanwhile, the impact of increasing any technical indicator was significantly higher than the impact of rising input prices. A 1% increase in weight at slaughter, for example, would reduce total cost in 0.91%. The greatest obstacle to economic viability of sheep production under the observed conditions is low technical efficiency. Increased production costs are more related to deficient zootechnical indexes than to high expenses

Theory of solvation in polar nematics

We develop a linear response theory of solvation of ionic and dipolar solutes in anisotropic, axially symmetric polar solvents. The theory is applied to solvation in polar nematic liquid crystals. The formal theory constructs the solvation response function from projections of the solvent dipolar susceptibility on rotational invariants. These projections are obtained from Monte Carlo simulations of a fluid of dipolar spherocylinders which can exist both in the isotropic and nematic phase. Based on the properties of the solvent susceptibility from simulations and the formal solution, we have obtained a formula for the solvation free energy which incorporates experimentally available properties of nematics and the length of correlation between the dipoles in the liquid crystal. Illustrative calculations are presented for the Stokes shift and Stokes shift correlation function of coumarin-153 in 4-n-pentyl-4'-cyanobiphenyl (5CB) and 4,4-n-heptyl-cyanopiphenyl (7CB) solvents as a function of temperature in both the nematic and isotropic phase.Comment: 19 pages, 9 figure

Formation and annihilation of nanocavities during keV ion irradiation of Ge

Nanocavities in Ge(111) created by 5 keV Xe ion irradiation are characterized by ex situ transmission electron microscopy and Rutherford backscattering spectrometry. Nanocavities nucleate near the surface and then undergo thermal migration. Nanocavities with average diameter of 10 nm and areal density of 5.1 x 10-3 nm-2 are observed at 773 K, while nanocavities with average diameter of 2.9 nm and areal density of 3.1 x 10-3 nm-2 are observed at 673 K. The estimated Xe gas pressure inside the nanocavities is 0.035 GPa at 773 K, much smaller than the estimated equilibrium pressure 0.38 GPa. This result suggests that the nanocavities grow beyond equilibrium size at 773 K. The nanocavities are annihilated at the surface to form surface pits by the interaction of displacement cascades of keV Xe ions with the nanocavities. These pits are characterized by in situ scanning tunneling microscopy. Pits are created on Ge(111) and Ge(001) at temperatures ~ 523-578 K by keV Xe ions even when less than a bilayer (monolayer) of surface material is removed.Comment: 26 pages, 7 figures, to be published in Physical Review

Scanning tip measurement for identification of point defects

Self-assembled iron-silicide nanostructures were prepared by reactive deposition epitaxy of Fe onto silicon. Capacitance-voltage, current-voltage, and deep level transient spectroscopy (DLTS) were used to measure the electrical properties of Au/silicon Schottky junctions. Spreading resistance and scanning probe capacitance microscopy (SCM) were applied to measure local electrical properties. Using a preamplifier the sensitivity of DLTS was increased satisfactorily to measure transients of the scanning tip semiconductor junction. In the Fe-deposited area, Fe-related defects dominate the surface layer in about 0.5 μm depth. These defects deteriorated the Schottky junction characteristic. Outside the Fe-deposited area, Fe-related defect concentration was identified in a thin layer near the surface. The defect transients in this area were measured both in macroscopic Schottky junctions and by scanning tip DLTS and were detected by bias modulation frequency dependence in SCM

Contribution to economic evaluation of systems that value animal welfare at farm

The demand for "welfare friendly" products increases as public conscience and perception on livestock production systems grow. The public and policy-makers demand scientific information for education and to guide decision processes. This paper describes some of the last decade contributions made by scientists on the technical, economical and market areas of farm animal welfare. Articles on animal welfare were compiled on the following themes: 1) consumer behavior, 2) technical and economical viability, 3) public regulation, and 4) private certification policies. Most studies on the economic evaluation of systems that promote animal welfare involved species destined to produce export items, such as eggs, beef and pork. Few studies were found on broilers, dairy cows and fish, and data regarding other species, such as horses, sheep and goats were not found. Scientists understand that farm animal welfare is not only a matter of ethics, but also an essential tool to gain and maintain markets. However, it is unfortunate that little attention is paid to species that are not economically important for exports. Studies that emphasize on more humane ways to raise animals and that provide economic incentives to the producer are needed. An integrated multidisciplinary approach is necessary to highlight the benefits of introducing animal welfare techniques to existing production systems

Enoximone echocardiography: a novel test to evaluate left ventricular contractile reserve in patients with heart failure on chronic beta-blocker therapy

BACKGROUND: It has been suggested that an extensive contractile reserve identified recognised by means of dobutamine stress echocardiography may predict a better prognosis in patients with severe left ventricular dysfunction at rest. However, the clinical use of dobutamine stress echocardiography may be limited in patients with chronic heart failure by the substantial proportion of such patients treated with beta-blockers, since the inotropic response to adrenergic stimulation is known to be attenuated in patients receiving beta-adrenoceptor blockers. Enoximone is a positive inotropic agent that inhibits cyclic adenosine monophosphate-specific phosphosdiesterase. We therefore tested the hypothesis that enoximone may be an alternative to dobutamine in evaluating left ventricular contractile reserve in patients with systolic dysfunction on chronic beta-blocker therapy. METHODS: We studied 26 patients (21 males and five females) with a mean age of 58 ± 10 years: 11 were not receiving beta-blockers (noBB group); 15 were receiving carvedilol at a mean dose of 34 mg/day (BB group). Dobutamine was infused at doses of 5 and 10 micrograms/kg/min, and enoximone at a dose of 1.5 mg/kg. RESULTS: The ejection fraction in the noBB group increased by 9% with dobutamine and 8.73% with enoximone (p = 0.86); in the BB group, it increased by 6% with dobutamine and 8.94% with enoximone (p = 0.03). Regional peak systolic velocities were evaluated by means of tissue Doppler imaging in four basal and four medium level segments. In the noBB group, they increased more with dobutamine than with enoximone in three of the eight segments; no significant differences were found in the BB group. Dobutamine induced non-sustained ventricular tachycardia in three patients and supraventricular tachycardia in one, whereas enoximone did not induce any repetitive arrhythmias. CONCLUSIONS: Enoximone might be preferable to low-dose dobutamine for evaluating left ventricular contractile reserve in chronically beta-blocked heart failure patients as it is slightly more potent and has a better safety profile

Risk Factors for Intra-Abdominal Candidiasis in Intensive Care Units: Results from EUCANDICU Study

Introduction: Intra-abdominal infections represent the second most frequently acquired infection in the intensive care unit (ICU), with mortality rates ranging from 20% to 50%. Candida spp. may be responsible for up to 10–30% of cases. This study assesses risk factors for development of intra-abdominal candidiasis (IAC) among patients admitted to ICU. Methods: We performed a case–control study in 26 European ICUs during the period January 2015–December 2016. Patients at least 18 years old who developed an episode of microbiologically documented IAC during their stay in the ICU (at least 48 h after admission) served as the case cohort. The control group consisted of adult patients who did not develop episodes of IAC during ICU admission. Matching was performed at a ratio of 1:1 according to time at risk (i.e. controls had to have at least the same length of ICU stay as their matched cases prior to IAC onset), ICU ward and period of study. Results: During the study period, 101 case patients with a diagnosis of IAC were included in the study. On univariate analysis, severe hepatic failure, prior receipt of antibiotics, prior receipt of parenteral nutrition, abdominal drain, prior bacterial infection, anastomotic leakage, recurrent gastrointestinal perforation, prior receipt of antifungal drugs and higher median number of abdominal surgical interventions were associated with IAC development. On multivariate analysis, recurrent gastrointestinal perforation (OR 13.90; 95% CI 2.65–72.82, p = 0.002), anastomotic leakage (OR 6.61; 95% CI 1.98–21.99, p = 0.002), abdominal drain (OR 6.58; 95% CI 1.73–25.06, p = 0.006), prior receipt of antifungal drugs (OR 4.26; 95% CI 1.04–17.46, p = 0.04) or antibiotics (OR 3.78; 95% CI 1.32–10.52, p = 0.01) were independently associated with IAC. Conclusions: Gastrointestinal perforation, anastomotic leakage, abdominal drain and prior receipt of antifungals or antibiotics may help to identify critically ill patients with higher probability of developing IAC. Prospective studies are needed to identify which patients will benefit from early antifungal treatment

Proteome-Wide Analysis of Single-Nucleotide Variations in the N-Glycosylation Sequon of Human Genes

N-linked glycosylation is one of the most frequent post-translational modifications of proteins with a profound impact on their biological function. Besides other functions, N-linked glycosylation assists in protein folding, determines protein orientation at the cell surface, or protects proteins from proteases. The N-linked glycans attach to asparagines in the sequence context Asn-X-Ser/Thr, where X is any amino acid except proline. Any variation (e.g. non-synonymous single nucleotide polymorphism or mutation) that abolishes the N-glycosylation sequence motif will lead to the loss of a glycosylation site. On the other hand, variations causing a substitution that creates a new N-glycosylation sequence motif can result in the gain of glycosylation. Although the general importance of glycosylation is well known and acknowledged, the effect of variation on the actual glycoproteome of an organism is still mostly unknown. In this study, we focus on a comprehensive analysis of non-synonymous single nucleotide variations (nsSNV) that lead to either loss or gain of the N-glycosylation motif. We find that 1091 proteins have modified N-glycosylation sequons due to nsSNVs in the genome. Based on analysis of proteins that have a solved 3D structure at the site of variation, we find that 48% of the variations that lead to changes in glycosylation sites occur at the loop and bend regions of the proteins. Pathway and function enrichment analysis show that a significant number of proteins that gained or lost the glycosylation motif are involved in kinase activity, immune response, and blood coagulation. A structure-function analysis of a blood coagulation protein, antithrombin III and a protease, cathepsin D, showcases how a comprehensive study followed by structural analysis can help better understand the functional impact of the nsSNVs