Molecular Density Functional Theory of Water describing Hydrophobicity at Short and Long Length Scales

We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619, 2013] to the solvation of hydrophobic solutes of various sizes, going from angstroms to nanometers. The theory is based on the quadratic expansion of the excess free energy in terms of two classical density fields, the particle density and the multipolar polarization density. Its implementation requires as input a molecular model of water and three measurable bulk properties, namely the structure factor and the k-dependent longitudinal and transverse dielectric susceptibilities. The fine three-dimensional water structure around small hydrophobic molecules is found to be well reproduced. In contrast the computed solvation free-energies appear overestimated and do not exhibit the correct qualitative behavior when the hydrophobic solute is grown in size. These shortcomings are corrected, in the spirit of the Lum-Chandler-Weeks theory, by complementing the functional with a truncated hard-sphere functional acting beyond quadratic order in density. It makes the resulting functional compatible with the Van-der-Waals theory of liquid-vapor coexistence at long range. Compared to available molecular simulations, the approach yields reasonable solvation structure and free energy of hard or soft spheres of increasing size, with a correct qualitative transition from a volume-driven to a surface-driven regime at the nanometer scale.Comment: 24 pages, 8 figure

Rituximab therapy for refractory interstitial lung disease related to antisynthetase syndrome

SummaryObjectiveTo report our experience using rituximab as therapy for refractory antisynthetase syndrome (ASS)-associated interstitial lung disease.MethodsWe retrospectively evaluated the medical records of 7 ASS patients with refractory interstitial lung disease, which had previously failed to respond to prednisone and/or other cytotoxic drugs. All 7 patients received rituximab therapy, i.e.: 1 g at days 0 and 14 and at 6-month follow-up. Data on pulmonary symptoms, pulmonary function tests and high resolution computed tomography (HRCT) scan of the lungs were collected: 1) before rituximab initiation; and 2) at 6-month and one-year follow-up after the first infusion of rituximab.ResultsAt one-year follow-up, ASS patients had resolution (n = 2) or improvement of pulmonary clinical manifestations. Patients also exhibited significant improvement of interstitial lung disease parameters: 1) on pulmonary function tests: FVC (p = 0.03) and DLCO (p = 2 × 10−5); 2) and HRCT-scan of the lungs. Due to clinical resolution/improvement of interstitial lung disease, the median daily dose of oral prednisone could be reduced in these 7 ASS patients at one-year follow-up, compared with baseline (20 mg/day vs. 9 mg/day; p = 0.015).ConclusionOur findings suggest that rituximab may be a helpful therapy for refractory interstitial lung disease in patients with ASS

A Spectroscopic Study of Type Ibc Supernova Host Galaxies from Untargeted Surveys

We present the largest spectroscopic study of the host environments of Type Ibc supernovae (SN Ibc) discovered exclusively by untargeted SN searches. Past studies of SN Ibc host environments have been biased towards high-mass, high-metallicity galaxies by focusing on SNe discovered in galaxy-targeted SN searches. Our new observations more than double the total number of spectroscopic stellar population age and metallicity measurements published for untargeted SN Ibc host environments, and extend to a median redshift about twice as large as previous statistical studies (z = 0.04). For the 12 SNe Ib and 21 SNe Ic in our metallicity sample, we find median metallicities of log(O/H)+12 = 8.48 and 8.61, respectively, but determine that the discrepancy in the full distribution of metallicities is not statistically significant. This median difference would correspond to only a small difference in the mass loss via metal-line driven winds (<30%), suggesting this does not play the dominant role in distinguishing SN Ib and Ic progenitors. However, the median metallicity of the 7 broad-lined SN Ic (SN Ic-BL) in our sample is significantly lower, log(O/H)+12 = 8.34. The age of the young stellar population of SN Ic-BL host environments also seems to be lower than for SN Ib and Ic, but our age sample is small. A synthesis of SN Ibc host environment spectroscopy to date does not reveal a significant difference in SN Ib and Ic metallicities, but reinforces the significance of the lower metallicities for SN Ic-BL. This combined sample demonstrates that galaxy-targeted SN searches introduce a significant bias for studies seeking to infer the metallicity distribution of SN progenitors, and we identify and discuss other systematic effects that play smaller roles. We discuss the path forward for making progress on SN Ibc progenitor studies in the LSST era.Comment: 27 pages, 12 Figures, V2 as accepted by ApJ, more information at http://www.cfa.harvard.edu/~nsanders/papers/Ibchosts/summary.htm

Situation based strategic positioning for coordinating a team of homogeneous agents

. In this paper we are proposing an approach for coordinating a team ofhomogeneous agents based on a flexible common Team Strategy as well as onthe concepts of Situation Based Strategic Positioning and Dynamic Positioningand Role Exchange. We also introduce an Agent Architecture including a specifichigh-level decision module capable of implementing this strategy. Ourproposal is based on the formalization of what is a team strategy for competingwith an opponent team having opposite goals. A team strategy is composed of aset of agent types and a set of tactics, which are also composed of several formations.Formations are used for different situations and assign each agent a defaultspatial positioning and an agent type (defining its behaviour at several levels).Agents reactivity is also introduced for appropriate response to the dynamicsof the current situation. However, in our approach this is done in a way thatpreserves team coherence instead of permitting uncoordinated agent behaviour.We have applied, with success, this coordination approach to the RoboSoccersimulated domain. The FC Portugal team, developed using this approach wonthe RoboCup2000 (simulation league) European and World championshipsscoring a total of 180 goals and conceding none

On time's arrow in Ehrenfest models with reversible deterministic dynamics

We introduce a deterministic, time-reversible version of the Ehrenfest urn model. The distribution of first-passage times from equilibrium to non-equilibrium states and vice versa is calculated. We find that average times for transition to non-equilibrium always scale exponentially with the system size, whereas the time scale for relaxation to equilibrium depends on microscopic dynamics. To illustrate this, we also look at deterministic and stochastic versions of the Ehrenfest model with a distribution of microscopic relaxation times.Comment: 6 pages, 7 figures, revte

Study of Digital Competence of the Students and Teachers in Ukraine

Professional fulfillment of the personality at the conditions of the digital economy requires the high level of digital competency. One of the ways to develop these competencies is education. However, to provide the implementation of digital education at a high level, the digital competency of the teachers and students is a must. This paper presents explanations on the level determination of the digital competencies for teachers and students in Ukraine according to the DigComp recommendations. We tried to identify the main factors that reflect the degree of readiness teachers and students for digital education based on their self-evaluation. We also attempted to estimate the level of digital competencies based on the analysis of Case-Studies execution results. The complex analysis let us assess the connection between respondents’ self-evaluation and their real competencies. Here we provide a methodology and a model of level competencies determination by means of a survey, expert case rating and the results of the statistical analysis. On the basis of the obtained results, this paper suggests further research prospects and recommendations on the digital competency development in educational institutions in Ukraine