Solvent Dynamics and Thermodynamics at the Crystal-Solution Interface of Ibuprofen

The choice of solvent is key in the manufacturing of solution-grown crystals due to the critical effect it can exert on their morphology. Here we set out to investigate the dynamics and thermodynamics of solvent molecules at the crystal-solution interface for the morphologically dominant crystal faces of ibuprofen. In particular, we evaluate how thermodynamically favourable the desorption of a solvent molecule is and estimate the rate of exchange of adsorbed solvent molecules with molecules from the bulk solution. This analysis is carried out for all four morphologically dominant crystal faces of ibuprofen {100}, {002}, {011} and {110}, and ten solvents, i.e. water, 1-butanol, toluene, cyclohexanone, cyclohexane, acetonitrile, trichloromethane, methanol, ethyl acetate and ethanol. Our work reveals that the structure of the solution and the exchange dynamics can be strongly dependent on both the crystal face and the solvent, i.e. the same solvent can show radically different structure when in contact with different faces, alternatively the same face can induce different structuring in different solvents. Moreover, we find particularly strong surface-solvent interactions for the {002} and {100} crystal faces in several of the solvents examined. We conclude that the role of desolvation in the growth process is solvent- and face-specific, and therefore it has the potential of impacting the crystal shape anisotropy. We provide a framework to rationalise this effect based on molecular simulations of the crystal/solution interface

Fingerprints of Inelastic Transport at the Surface of the Topological Insulator Bi2Se3: Role of Electron-Phonon Coupling

We report on electric-field and temperature dependent transport measurements in exfoliated thin crystals of Bi$_{2}$Se$_{3}$ topological insulator. At low temperatures ($< 50$ K) and when the chemical potential lies inside the bulk gap, the crystal resistivity is strongly temperature dependent, reflecting inelastic scattering due to the thermal activation of optical phonons. A linear increase of the current with voltage is obtained up to a threshold value at which current saturation takes place. We show that the activated behavior, the voltage threshold and the saturation current can all be quantitatively explained by considering a single optical phonon mode with energy $\hbar \Omega \approx 8$ meV. This phonon mode strongly interacts with the surface states of the material and represents the dominant source of scattering at the surface at high electric fields.Comment: Supplementary Material at: http://journals.aps.org/prl/supplemental/10.1103/PhysRevLett.112.086601/TIPhonon_SM.pd

CLINICAL LABORATORY AND MORPHOMETRY STUDY IN PRIMARY LIVER CANCER

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Effect of Acute Heat Stress on Some Hematological Parameters, Trace Elements and Meat Quality in Rabbits

The aim of the present study was to investigate the effect of acute heat stress on some hematological parameters, trace elements and meat quality traits in rabbits. Twelve male rabbits at the age of 4 months were allocated into 2 groups: control and experimental. The experimental rabbits were exposed to intermittent solar radiation for 4 hours at 36 °C. The following parameters were determined: white blood cells (WBC) count, red blood cells (RBC) count, hematocrit, neutrophil and lymphocyte percentages, liver and meat content of chromium (Cr) and selenium (Se), pH of meat at 60 min and 24 h post mortem, meat color, myoglobin and water holding capacity (WHC). Exposure to heat increased neutrophil to lymphocyte ratio (P<0.01) and liver content of Cr (P<0.01), while WBC count, RBC count, hematocrit, liver Se, muscle Cr and Se, pH of meat at 24 h, meat color, myoglobin and WHC were not affected by the applied heat load. The experimental rabbits had significantly lower meat pH at 60 min after slaughter relative to the control rabbits (P<0.05). It was suggested that experimental rabbits had sufficient muscle glycogen at the time of slaughter needed to produce the lactic acid that reduced the ultimate pH of post-mortem muscle within the range observed in the control rabbits

Characterizing Bars at z~0 in the optical and NIR: Implications for the Evolution of Barred Disks with Redshift

Critical insights on galaxy evolution stem from the study of bars. With the advent of HST surveys that trace bars in the rest-frame optical out to z~1, it is critical to provide a reference baseline for bars at z~0 in the optical band. We present results on bars at z~0 in the optical and NIR bands based on 180 spirals from OSUBSGS. (1) The deprojected bar fraction at z~0 is ~60% +/-6% in the NIR H-band and ~44% +/-6% in the optical B-band. (2) The results before and after deprojection are similar, which is encouraging for high-redshift studies that forego deprojection. (3) Studies of bars at z~0.2-1.0 (lookback time of 3-8 Gyr) have reported an optical bar fraction of ~30% +/-6%, after applying cutoffs in absolute magnitude (M_V = 1.5 kpc), and bar ellipticity (e_bar >= 0.4). Applying these exact cutoffs to the OSUBSGS data yields a comparable optical B-band bar fraction at z~0 of ~ 34%+/-6%. This rules out scenarios where the optical bar fraction in bright disks declines strongly with redshift. (4) Most (~70%) bars have moderate to high strentgh or ellipticity (0.50 <= e_bar <= 0.75). There is no bimodality in the distribution of e_bar. The H-band bar fraction and e_bar show no substantial variation across RC3 Hubble types Sa to Scd. (5) RC3 bar types should be used with caution. Many galaxies with RC3 types "AB" turn out to be unbarred and RC3 bar classes "B" and "AB" have a significant overlap in e_bar. (6) Most bars have sizes below 5 kpc. Bar and disk sizes correlate, and most bars have a_bar/R_25~0.1-0.5. This suggests that the growths of bars and disks are intimately tied.Comment: 11 pages, 17 figures, 3 tables, ApJ accepted, abridged abstract below. Minor changes and shortened paper for ApJ limits. For high resolution figures see http://www.as.utexas.edu/~marinova/paper1-highres.pd

Maths, Art and Technology: a Combination for an Effective Study

In this paper a novel learning and teaching approach for studying mathematics is presented. The method is the result of a combination between art and technology in order to stimulate and motivate secondary school students in mathematics often considered boring and difficult to understand. This helps students revive the art perception displaying its hidden science base and understand that artists’ reasoning is reducible to mathematical concepts. Currently, the research project is in the experimentation phase in which the students have the opportunity to test the model proposed. In the article some preliminary results are presented and discussed

Therapeutic efficacy of pulmonary live tuberculosis vaccines against established asthma by subverting local immune environment

Background: Substantial recent advances in the comprehension of the molecular and cellular mechanisms behind asthma have evidenced the importance of the lung immune environment for disease outcome, making modulation of local immune responses an attractive therapeutic target against this pathology. Live attenuated mycobacteria, such as the tuberculosis vaccine BCG, have been classically linked with a type 1 response, and proposed as possible modulators of the type 2 response usually associated with asthma. Methods: In this study we used different acute and chronic murine models of asthma to investigate the therapeutic efficacy of intranasal delivery of the live tuberculosis vaccines BCG and MTBVAC by regulating the lung immune environment associated with airway hyperresponsiveness (AHR). Findings: Intranasal administration of BCG, or the novel tuberculosis vaccine candidate MTBVAC, abrogated AHR-associated hallmarks, including eosinophilia and lung remodeling. This correlated with the re-polarization of allergen-induced M2 macrophages towards an M1 phenotype, as well as with the induction of a strong allergen-specific Th1 response. Importantly, vaccine treatment was effective in a scenario of established chronic asthma where a strong eosinophil infiltration was already present prior to immunization. We finally compared the nebulization efficiency of clinical formulations of MTBVAC and BCG using a standard commercial nebulizer for potential aerosol application. Interpretation: Our results demonstrate that pulmonary live tuberculosis vaccines efficiently revert established asthma in mice. These data support the further exploration of this approach as potential therapy against asthma

RATIONAL BASE OF A COMBINATION GENTAMICIN 0.1 % - UREA 0.2 % IN OINTMENT FORM DURING THE TREATMENT OF PATIENTS WITH SKIN BURNS

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Investigating the role of solvent in the formation of vacancies on ibuprofen crystal facets

Surface defects play a crucial role in the process of crystal growth, as incorporation of growth units generally takes place on undercoordinated sites on the growing crystal facet. In this work, we use molecular simulations to obtain information on the role of the solvent in the roughening of three morphologically relevant crystal faces of form I of racemic ibuprofen. To this aim, we devise a computational strategy to evaluate the energetic cost associated with the formation of a surface vacancy for a set of ten solvents, covering a range of polarities and hydrogen bonding propensities. We find that the mechanism as well as the work of defect formation are markedly solvent and facet dependent. Based on Mean Force Integration and Well Tempered Metadynamics, the methodology developed in this work has been designed with the aim of capturing solvent effects at the atomistic scale while maintaining the computational efficiency necessary for implementation in high-throughput in-silico screenings of crystallization solvents