Structure and binding in crystals of cage-like molecules: hexamine and platonic hydrocarbons

In this paper, we show that first-principle calculations using a van der Waals density functional (vdW-DF), [Phys. Rev. Lett. $\mathbf{92}$, 246401 (2004)] permits determination of molecular crystal structure. We study the crystal structures of hexamine and the platonic hydrocarbons (cubane and dodecahedrane). The calculated lattice parameters and cohesion energy agree well with experiments. Further, we examine the asymptotic accounts of the van der Waals forces by comparing full vdW-DF with asymptotic atom-based pair potentials extracted from vdW-DF. The character of the binding differ in the two cases, with vdW-DF giving a significant enhancement at intermediate and relevant binding separations. We analyze consequences of this result for methods such as DFT-D, and question DFT-D's transferability over the full range of separations

Auto-calibration of ultrasonic lubricant-film thickness measurements

The measurement of oil film thickness in a lubricated component is essential information for performance monitoring and design. It is well established that such measurements can be made ultrasonically if the lubricant film is modelled as a collection of small springs. The ultrasonic method requires that component faces are separated and a reference reflection recorded in order to obtain a reflection coefficient value from which film thickness is calculated. The novel and practically useful approach put forward in this paper and validated experimentally allows reflection coefficient measurement without the requirement for a reference. This involves simultaneously measuring the amplitude and phase of an ultrasonic pulse reflected from a layer. Provided that the acoustic properties of the substrate are known, the theoretical relationship between the two can be fitted to the data in order to yield reflection coefficient amplitude and phase for an infinitely thick layer. This is equivalent to measuring a reference signal directly, but importantly does not require the materials to be separated. The further valuable aspect of this approach, which is demonstrated experimentally, is its ability to be used as a self-calibrating routine, inherently compensating for temperature effects. This is due to the relationship between the amplitude and phase being unaffected by changes in temperature which cause unwanted changes to the incident pulse. Finally, error analysis is performed showing how the accuracy of the results can be optimized. A finding of particular significance is the strong dependence of the accuracy of the technique on the amplitude of reflection coefficient input data used. This places some limitations on the applicability of the technique. © 2008 IOP Publishing Ltd

Correlation effects during liquid infiltration into hydrophobic nanoporous mediums

Correlation effects arising during liquid infiltration into hydrophobic porous medium are considered. On the basis of these effects a mechanism of energy absorption at filling porous medium by nonwetting liquid is suggested. In accordance with this mechanism, the absorption of mechanical energy is a result expenditure of energy for the formation of menisci in the pores on the shell of the infinite cluster and expenditure of energy for the formation of liquid-porous medium interface in the pores belonging to the infinite cluster of filled pores. It was found that in dependences on the porosity and, consequently, in dependences on the number of filled pores neighbors, the thermal effect of filling can be either positive or negative and the cycle of infiltration-defiltration can be closed with full outflow of liquid. It can occur under certain relation between percolation properties of porous medium and the energy characteristics of the liquid-porous medium interface and the liquid-gas interface. It is shown that a consecutive account of these correlation effects and percolation properties of the pores space during infiltration allow to describe all experimental data under discussion

Analysis of particle production in ultra-relativistic heavy ion collisions within a two-source statistical model

The experimental data on hadron yields and ratios in central lead-lead and gold-gold collisions at 158 AGeV/$c$ (SPS) and $\sqrt{s} = 130$ AGeV (RHIC), respectively, are analysed within a two-source statistical model of an ideal hadron gas. A comparison with the standard thermal model is given. The two sources, which can reach the chemical and thermal equilibrium separately and may have different temperatures, particle and strangeness densities, and other thermodynamic characteristics, represent the expanding system of colliding heavy ions, where the hot central fireball is embedded in a larger but cooler fireball. The volume of the central source increases with rising bombarding energy. Results of the two-source model fit to RHIC experimental data at midrapidity coincide with the results of the one-source thermal model fit, indicating the formation of an extended fireball, which is three times larger than the corresponding core at SPS.Comment: 6 pages, REVTEX

The brightest gamma-ray flaring blazar in the sky: AGILE and multi-wavelength observations of 3C 454.3 during November 2010

Since 2005, the blazar 3C 454.3 has shown remarkable flaring activity at all frequencies, and during the last four years it has exhibited more than one gamma-ray flare per year, becoming the most active gamma-ray blazar in the sky. We present for the first time the multi-wavelength AGILE, SWIFT, INTEGRAL, and GASP-WEBT data collected in order to explain the extraordinary gamma-ray flare of 3C 454.3 which occurred in November 2010. On 2010 November 20 (MJD 55520), 3C 454.3 reached a peak flux (E>100 MeV) of F_gamma(p) = (6.8+-1.0)E-5 ph/cm2/s on a time scale of about 12 hours, more than a factor of 6 higher than the flux of the brightest steady gamma-ray source, the Vela pulsar, and more than a factor of 3 brighter than its previous super-flare on 2009 December 2-3. The multi-wavelength data make a thorough study of the present event possible: the comparison with the previous outbursts indicates a close similarity to the one that occurred in 2009. By comparing the broadband emission before, during, and after the gamma-ray flare, we find that the radio, optical and X-ray emission varies within a factor 2-3, whereas the gamma-ray flux by a factor of 10. This remarkable behavior is modeled by an external Compton component driven by a substantial local enhancement of soft seed photons.Comment: Accepted for publication in ApJ Letters. 18 Pages, 4 Figures, 1 Tabl

Reflections on the labyrinth: Investigating Black and Minority Ethnic leaders’ career experiences

Black and Minority Ethnic (BME) employees appear to experience more difficulty reaching senior leadership positions than their white counterparts. Using Eagly and Carli’s (2007) metaphor of the labyrinth our aim was to give voice to black and minority ethnic managers who have successfully achieved senior management roles, and compare their leadership journeys with those of matched white managers. This paper used semi-structured interviews and attribution theory to examine how 20 black and minority ethnic and 20 white senior managers, from a UK government department made sense of significant career incidents in their leadership journeys. Template analysis was used to identify facilitators and barriers of career progression from causal explanations of these incidents. Although BME and white managers identified four common themes (visibility, networks, development, and line manager support), they differed in how they made sense of formal and informal organisational processes to achieve career progression. The findings are used to theorise about the individual and organisational factors that contribute to the leadership journeys of minority ethnic employees

Gag Mutations Strongly Contribute to HIV-1 Resistance to Protease Inhibitors in Highly Drug-Experienced Patients besides Compensating for Fitness Loss

Human immunodeficiency virus type 1 (HIV-1) resistance to protease inhibitors (PI) results from mutations in the viral protease (PR) that reduce PI binding but also decrease viral replicative capacity (RC). Additional mutations compensating for the RC loss subsequently accumulate within PR and in Gag substrate cleavage sites. We examined the respective contribution of mutations in PR and Gag to PI resistance and RC and their interdependence using a panel of HIV-1 molecular clones carrying different sequences from six patients who had failed multiple lines of treatment. Mutations in Gag strongly and directly contributed to PI resistance besides compensating for fitness loss. This effect was essentially carried by the C-terminal region of Gag (containing NC-SP2-p6) with little or no contribution from MA, CA, and SP1. The effect of Gag on resistance depended on the presence of cleavage site mutations A431V or I437V in NC-SP2-p6 and correlated with processing of the NC/SP2 cleavage site. By contrast, reverting the A431V or I437V mutation in these highly evolved sequences had little effect on RC. Mutations in the NC-SP2-p6 region of Gag can be dually selected as compensatory and as direct PI resistance mutations, with cleavage at the NC-SP2 site behaving as a rate-limiting step in PI resistance. Further compensatory mutations render viral RC independent of the A431V or I437V mutations while their effect on resistance persists

A tool for predicting the thermal performance of a diesel engine

This paper presents a thermal network model for the simulation of the transient response of diesel engines. The model was adjusted by using experimental data from a completely instrumented engine run under steady-state and transient conditions. Comparisons between measured and predicted material temperatures over a wide range of engine running conditions show a mean error of 7◦C. The model was then used to predict the thermal behavior of a different engine. Model results were checked against oil and coolant temperatures measured during engine warm-up at constant speed and load, and on a New European Driving Cycle. Results show that the model predicts these temperatures with a maximum error of 3◦C.Torregrosa, AJ.; Olmeda González, PC.; Martín Díaz, J.; Romero Piedrahita, CA. (2011). A tool for predicting the thermal performance of a diesel engine. Heat Transfer Engineering. 32(10):891-904. doi:10.1080/01457632.2011.548639S891904321

The uronic acid content of coccolith-associated polysaccharides provides insight into coccolithogenesis and past climate

Unicellular phytoplanktonic algae (coccolithophores) are among the most prolific producers of calcium carbonate on the planet, with a production of ∼1026 coccoliths per year. During their lith formation, coccolithophores mainly employ coccolith-associated polysaccharides (CAPs) for the regulation of crystal nucleation and growth. These macromolecules interact with the intracellular calcifying compartment (coccolith vesicle) through the charged carboxyl groups of their uronic acid residues. Here we report the isolation of CAPs from modern day coccolithophores and their prehistoric predecessors and we demonstrate that their uronic acid content (UAC) offers a species-specific signature. We also show that there is a correlation between the UAC of CAPs and the internal saturation state of the coccolith vesicle that, for most geologically abundant species, is inextricably linked to carbon availability. These findings suggest that the UAC of CAPs reports on the adaptation of coccolithogenesis to environmental changes and can be used for the estimation of past CO2 concentrations