Azithromycin for chronic eosinophilic rhinosinusitis with nasal polyp: a placebo-controlled trial.

BACKGROUND: Chronic eosinophilic rhinosinusitis with nasal polyps (CRSwNP eosinophilic) is characterised by the formation of benign and bilateral nasal polyps. We aimed to compare the effectiveness of azithromycin as an immunomodulator with the use of a placebo in patients presenting with CRSwNP concomitant with asthma and aspirin intolerance after 3 months of treatment and at a 1-year follow-up. METHODOLOGY: We performed a randomised, double-blind, placebo-controlled trial. Patients received 500 mg azithromycin orally three times/week for 12 weeks. Improvement was evaluated by staging, the Sino-Nasal Outcome Test (SNOT-22), and nasal polyp biopsy. Data collected at pretreatment and 3 months posttreatment were compared. Quality of life was evaluated at the 1-year follow-up. RESULTS: Twenty-seven and 21 patients were treated with azithromycin and a placebo, respectively. The medication was well tolerated overall. Twenty patients (74%) in the azithromycin group and three patients (14%) in the placebo group were not refer- red for surgery at the end of the 3-month treatment. Regarding subjective improvement, there was a median decrease only in the azithromycin group, and the between-group difference was significant. SNOT-22 improvement was maintained in the azithromy- cin group at the 1-year follow-up. CONCLUSIONS: Azithromycin could be considered a therapeutic option for patients presenting with CRSwNP concomitant with asthma and aspirin intolerance.

Investigating the preservation of π-conjugation in covalently functionalized carbon nanotubes through first principles simulations.

We performed a theoretical investigation of single-walled carbon nanotubes (CNTs) functionalized with triazine molecules. Upon adsorption, the influence of the molecule orientation on the CNTs' electronic properties is examined by combining first-principles density functional theory calculations and simulations of X-ray Absorption Near-Edge Structure (XANES) at the C K-edge. Our calculations show that the electronic properties of functionalized CNTs can preserve the same features of pristine CNTs, for both semiconductor and metallic CNTs, depending on the orientation of the covalently bonded molecule. For that configuration, we observe a breakage of the CNT C-C bond at the molecule adsorption site. Moreover, the XANES spectra reveal that sp2 bonding hybridization is preserved along the CNT network. On the other hand, the electronic properties of pristine CNTs are no longer preserved for adsorbed molecule orientations resulting in intact C-C bond at the adsorption site. In this case, the XANES spectra indicate that the molecule-CNT interactions result in sp3 hybridization. Our findings help to elucidate whether π-conjugation is preserved in functionalized CNTs, demonstrating that calculations of XANES spectra are a powerful tool to resolve such systems.

Aetiology, imaging features, and evolution of spontaneous perirenal haemorrhage.

AIM: To evaluate the aetiology, imaging features, and the evolution of spontaneous perirenal haemorrhage detected by imaging. MATERIALS AND METHODS: In this retrospective study, the hospital database was searched for all cases of spontaneous perinephric haemorrhage detected by imaging between January 2000 and December 2012. Imaging examinations were reviewed and the following parameters were recorded: the location, extension, and total volume of the haematoma, presence of active extravasation, the haematocrit effect, and highest density. The resolution time was calculated using follow-up imaging. The final aetiology for all cases was assessed via clinical, radiological, and histopathological data. Differences in imaging features of haemorrhage according to aetiology group were analysed with independent samples test and Fisher's exact test. RESULTS: Eighty-one haematomas were identified in 78 patients during this 13-year period. Causes of perirenal haemorrhage included coagulation disorders (22/81, 27.1%), ruptured renal cyst (11/81, 13.6%), rupture of abdominal aortic aneurysm (9/81, 11.1%), renal cell carcinoma (9/81, 11.1%), adrenal masses (9/81, 11.1%), polycystic kidney disease (7/81, 8.6%), angiomyolipoma (6/81, 7.4%), renal vascular diseases (2/81, 2.4%), and recurrent pyelonephritis (1/81, 1.2%). Haematomas associated with coagulation abnormalities and vascular diseases presented with larger volumes and were more likely to extent to the pararenal space more so than other groups; ruptured renal cyst and renal cell carcinomas tended to be more associated with subcapsular haematomas. The haematocrit effect and haemorrhage involving renal parenchyma were more often observed in the group with coagulation abnormalities. CONCLUSION: Imaging features, such as location and extension, could help radiologists identify possible aetiologies of spontaneous perirenal haemorrhage.

Pyridine intercalated Bi2Se3 heterostructures: controlling the topologically protected states.

We use ab initio simulations to investigate the incorporation of pyridine molecules (C5H5N) in the van der Waals (vdW) gaps of Bi2Se3. The intercalated pyridine molecules increase the separation distance between the Bi2Se3 quintuple layers (QLs), suppressing the parity inversion of the electronic states at the Γ-point. We find that (i) the intercalated region becomes a trivial insulator. By combining the pristine Bi2Se3 region with the one intercalated by the molecules (py-Bi2Se3), we have a trivial/topological heterojunction (py-Bi2Se3/Bi2Se3) characterized by the presence of topologically protected metallic states at the interfacial region. Next, (ii) we apply an external compressive pressure to the system, and the results are a decrease of the separation distance between the QLs intercalated by pyridine molecules, and the metallic states are shifted toward the bulk region, turning the system back to the insulator. Our findings indicate that, through the intercalation of pyridine molecules in Bi2Se3 [(i)], we may have a number of topologically protected metallic channels embedded in (py-Bi2Se3) m /(Bi2Se3) n heterostructures/superlattices, in addition, through suitable tuning of the external pressure [(ii)], we can control its topological properties, turning on and off the topologically protected metallic states in (py-Bi2Se3)m /(Bi2Se3)n.

Spin squeezing in a quadrupolar nuclei NMR system.

We have produced and characterized spin-squeezed states at a temperature of 26 °C in a nuclear magnetic resonance quadrupolar system. The experiment was carried out on 133Cs nuclei of spin I=7/2 in a sample of lyotropic liquid crystal. The source of spin squeezing was identified as the interaction between the quadrupole moment of the nuclei and the electric field gradients present within the molecules. We use the spin angular momentum representation to describe formally the nonlinear operators that produce the spin squeezing on a Hilbert space of dimension 2I+1=8. The quantitative and qualitative characterization of this spin-squeezing phenomenon is expressed by a squeezing parameter and squeezing angle developed for the two-mode Bose-Einstein condensate system, as well as by the Wigner quasiprobability distribution function. The generality of the present experimental scheme points to potential applications in solid-state physics.

Irreversibility and the Arrow of Time in a Quenched Quantum System.

Irreversibility is one of the most intriguing concepts in physics. While microscopic physical laws are perfectly reversible, macroscopic average behavior has a preferred direction of time. According to the second law of thermodynamics, this arrow of time is associated with a positive mean entropy production. Using a nuclear magnetic resonance setup, we measure the nonequilibrium entropy produced in an isolated spin-1/2 system following fast quenches of an external magnetic field. We experimentally demonstrate that it is equal to the entropic distance, expressed by the Kullback-Leibler divergence, between a microscopic process and its time reversal. Our result addresses the concept of irreversibility from a microscopic quantum standpoint.

Organic molecules deposited on graphene: a computational investigation of self-assembly and electronic structure.

We use ab initio simulations to investigate the adsorption and the self-assembly processes of tetracyanoquinodimethane (TCNQ), tetrafluoro-tetracyanoquinodimethane (F4-TCNQ), and tetrasodium 1,3,6,8-pyrenetetrasulfonic acid (TPA) on the graphene surface. We find that there are no chemical bonds at the molecule-graphene interface, even at the presence of grain boundaries on the graphene surface. The molecules bond to graphene through van der Waals interactions. In addition to the molecule-graphene interaction, we performed a detailed study of the role played by the (lateral) molecule-molecule interaction in the formation of the, experimentally verified, self-assembled layers of TCNQ and TPA on graphene. Regarding the electronic properties, we calculate the electronic charge transfer from the graphene sheet to the TCNQ and F4-TCNQ molecules, leading to a p-doping of graphene. Meanwhile, such charge transfer is reduced by an order of magnitude for TPA molecules on graphene. In this case, it is not expected a significant doping process upon the formation of self-assembled layer of TPA molecules on the graphene sheet.

Mesoscale modeling of shear-thinning polymer solutions.

We simulate the linear and nonlinear rheology of two different viscoelastic polymer solutions, a polyisobutylene solution in pristane and an aqueous solution of hydroxypropylcellulose, using a highly coarse-grained approach known as Responsive Particle Dynamics (RaPiD) model. In RaPiD, each polymer has originally been depicted as a spherical particle with the effects of the eliminated degrees of freedom accounted for by an appropriate free energy and transient pairwise forces. Motivated by the inability of this spherical particle representation to entirely capture the nonlinear rheology of both fluids, we extended the RaPiD model by introducing a deformable particle capable of elongation. A Finite-Extensible Non-Linear Elastic potential provides a free energy penalty for particle elongation. Upon disentangling, this deformability allows more time for particles to re-entangle with neighbouring particles. We show this process to be integral towards recovering the experimental nonlinear rheology, obtaining excellent agreement. We show that the nonlinear rheology is crucially dependent upon the maximum elongation and less so on the elasticity of the particles. In addition, the description of the linear rheology has been retained in the process.

Measuring bipartite quantum correlations of an unknown state.

We report the experimental measurement of bipartite quantum correlations of an unknown two-qubit state. Using a liquid state Nuclear Magnetic Resonance setup and employing geometric discord, we evaluate the quantum correlations of a state without resorting to prior knowledge of its density matrix. The method is applicable to any 2 ⊗ d system and provides, in terms of number of measurements required, an advantage over full state tomography scaling with the dimension d of the unmeasured subsystem. The negativity of quantumness is measured as well for reference. We also observe the phenomenon of sudden transition of quantum correlations when local phase and amplitude damping channels are applied to the state.

Observation of environment-induced double sudden transitions in geometric quantum correlations.

Correlations in quantum systems exhibit a rich phenomenology under the effect of various sources of noise. We investigate theoretically and experimentally the dynamics of quantum correlations and their classical counterparts in two nuclear magnetic resonance setups, as measured by geometric quantifiers based on trace norm. We consider two-qubit systems prepared in Bell diagonal states, and perform the experiments in real decohering environments resulting from Markovian local noise which preserves the Bell diagonal form of the states. We then report the first observation of environment-induced double sudden transitions in the geometric quantum correlations, a genuinely nonclassical effect not observable in classical correlations. The evolution of classical correlations in our physical implementation reveals in turn the finite-time relaxation to a pointer basis under nondissipative decoherence, which we characterize geometrically in full analogy with predictions based on entropic measures.

The origin of flow-induced alignment of spherical colloids in shear-thinning viscoelastic fluids.

We have studied the poorly understood process of flow-induced structure formation by colloids suspended in shear-thinning fluids. These viscoelastic fluids contain long flexible chains whose entanglements appear and disappear continuously as a result of brownian motion and the applied shear flow. Responsive particle dynamics simulates each chain as a single smooth brownian particle, with slowly evolving inter-particle degrees of freedom accounting for the entanglements. The colloids mixed homogeneously in all simulated quiescent dispersions and they remain dispersed under slow shear flow. Beyond a critical shear rate, which varies depending on the fluid, the colloids aggregate and form flow-aligned strings in the bulk of the fluid. In this work we explore the physical origins of this hitherto unexplained ordering phenomena, both by systematically varying the parameters of the simulated fluids and by analyzing the flow-induced effective colloidal interactions. We also present an expression for the critical shear rate of the studied fluids.

Experimentally witnessing the quantumness of correlations.

The quantification of quantum correlations (other than entanglement) usually entails labored numerical optimization procedures also demanding quantum state tomographic methods. Thus it is interesting to have a laboratory friendly witness for the nature of correlations. In this Letter we report a direct experimental implementation of such a witness in a room temperature nuclear magnetic resonance system. In our experiment the nature of correlations is revealed by performing only few local magnetization measurements. We also compared the witness results with those for the symmetric quantum discord and we obtained a fairly good agreement.

Environment-induced sudden transition in quantum discord dynamics.

Nonclassical correlations play a crucial role in the development of quantum information science. The recent discovery that nonclassical correlations can be present even in separable (nonentangled) states has broadened this scenario. This generalized quantum correlation has been increasing in relevance in several fields, among them quantum communication, quantum computation, quantum phase transitions, and biological systems. We demonstrate here the occurrence of the sudden-change phenomenon and immunity against some sources of noise for the quantum discord and its classical counterpart, in a room temperature nuclear magnetic resonance setup. The experiment is performed in a decohering environment causing loss of phase relations among the energy eigenstates and exchange of energy between system and environment, resulting in relaxation to the Gibbs ensemble.

Alignment of particles in sheared viscoelastic fluids.

We investigate the shear-induced structure formation of colloidal particles dissolved in non-Newtonian fluids by means of computer simulations. The two investigated visco-elastic fluids are a semi-dilute polymer solution and a worm-like micellar solution. Both shear-thinning fluids contain long flexible chains whose entanglements appear and disappear continually as a result of Brownian motion and the applied shear flow. To reach sufficiently large time and length scales in three-dimensional simulations with up to 96 spherical colloids, we employ the responsive particle dynamics simulation method of modeling each chain as a single soft Brownian particle with slowly evolving inter-particle degrees of freedom accounting for the entanglements. Parameters in the model are chosen such that the simulated rheological properties of the fluids, i.e., the storage and loss moduli and the shear viscosities, are in reasonable agreement with experimental values. Spherical colloids dispersed in both quiescent fluids mix homogeneously. Under shear flow, however, the colloids in the micellar solution align to form strings in the flow direction, whereas the colloids in the polymer solution remain randomly distributed. These observations agree with recent experimental studies of colloids in the bulk of these two liquids.

Population structure and demographic inferences concerning the endangered onychophoran species Epiperipatus acacioi (Onychophora: Peripatidae).

Epiperipatus acacioi (Onychophora: Peripatidae) is an endemic species of the Atlantic rainforest in southeastern Brazil, with a restricted known distribution, found only in two nearby areas (Tripuí and Itacolomi). Mitochondrial gene COI sequences of 93 specimens collected across the known range of E. acacioi were used to assess the extant genetic diversity and patterns of genetic structure, as well as to infer the demographic history of this species. We found considerable variability within the populations, even though there has been recent environmental disturbance in these habitats. The samples from the two areas where this species is found showed significantly different COI sequences and constitute two distinct populations [exact test of sample differentiation (P = 0.0008) and pairwise F(ST) analyses (F(ST) = 0.214, P < 0.00001)]. However, there was little genetic differentiation among samples from different sampling sites within populations, suggesting that the potential for dispersal of E. acacioi greater than would have been expected, based on their cryptic behavior and reduced vagility. Mismatch analyses and neutrality tests revealed evidence of recent population expansion processes for both populations, possibly related to variations in the past distribution of this species.

Mechanical and electronic properties of boron nitride nanosheets with graphene domains under strain.

Hybrid structures comprised of graphene domains embedded in larger hexagonal boron nitride (h-BN) nanosheets were first synthesized in 2013. However, the existing theoretical investigations on them have only considered relaxed structures. In this work, we use Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations to investigate the mechanical and electronic properties of this type of nanosheet under strain. Our results reveal that the Young's modulus of the hybrid sheets depends only on the relative concentration of graphene and h-BN in the structure, showing little dependence on the shape of the domain or the size of the structure for a given concentration. Regarding the tensile strength, we obtained higher values using triangular graphene domains. We find that the studied systems can withstand large strain values (between 15% and 22%) before fracture, which always begins at the weaker C-B bonds located at the interface between the two materials. Concerning the electronic properties, we find that by combining composition and strain, we can produce hybrid sheets with band gaps spanning an extensive range of values (between 1.0 eV and 3.5 eV). Our results also show that the band gap depends more on the composition than on the external strain, particularly for structures with low carbon concentration. The combination of atomic-scale thickness, high ultimate strain, and adjustable band gap suggests applications of h-BN nanosheets with graphene domains in wearable electronics.

Investigating size effects in graphene-BN hybrid monolayers: a combined density functional theory-molecular dynamics study.

We combine Density Functional Theory (DFT) and classical Molecular Dynamics (MD) simulations to study graphene-boron nitride (BN) hybrid monolayers spanning a wide range of sizes (from 2 nm to 100 nm). Our simulations show that the elastic properties depend on the fraction of BN contained in the monolayer, with Young's modulus values decreasing as the BN concentration increases. Furthermore, our calculations reveal that the mechanical properties are weakly anisotropic. We also analyze the evolution of the stress distribution during our MD simulations. Curiously, we find that stress does not concentrate on the graphene-BN interface, even though fracture always starts in this region. Hence, we find that fracture is caused by the lower strength of C-N and C-B bonds, rather than by high local stress values. Still, in spite of the fact that the weaker bonds in the interface region become a lower fraction of the total as size increases, we find that the mechanical properties of the hybrid monolayers do not depend on the size of the structure, for constant graphene/BN concentrations. Our results indicate that the mechanical properties of the hybrid monolayers are independent of scale, so long as the graphene sheet and the h-BN nanodomain decrease or increase proportionately.

Tuning the Schottky barrier height in graphene/monolayer-GeI2 van der Waals heterostructure.

We use first-principles simulations to investigate the structural and electronic properties of a heterostructure formed by graphene and monolayer GeI2 (m-GeI2). While graphene has been extensively studied in the last 15 years, m-GeI2 has been recently proposed to be a stable 2D semiconductor with a wide-band gap, Liu et al (2018 J. Phys. Chem. C 122 22137). By staking both structures we obtain a metal-semiconductor junction, with great potential for applications in the designing of new (opto)electronic devices. The results show that the graphene Dirac cone is preserved in the graphene/m-GeI2 heterostructure. We find that there are no chemical bonds at the graphene and m-GeI2 interface, thus the heterostructure interactions are ruled by van der Waals (vdW) forces. The interface between graphene and m-GeI2 results in a n-type Schottky contact. Furthermore, we show that a transition from n-type to p-type Schottky contact can be obtained by decreasing the interlayer distance. We also modulated the Schottky barrier heights by applying a perpendicular external electric field through the vdW heterostructure. In particular, positive values resulted in an increase of the n-type Schottky barrier height, while negative electric field values induced a transition from n-type to p-type Schottky contact. From our results, we show that m-GeI2 is an interesting material to design new electronic Schottky devices based on graphene vdW heterostructures.

NMR quadrupolar system described as Bose-Einstein-condensate-like system.

This paper presents a description of nuclear magnetic resonance (NMR) of quadrupolar systems using the Holstein-Primakoff (HP) formalism and its analogy with a Bose-Einstein condensate (BEC) system. Two nuclear spin systems constituted of quadrupolar nuclei I=3/2 ((23)Na) and I=7/2 ((133)Cs) in lyotropic liquid crystals were used for experimental demonstrations. Specifically, we derived the conditions necessary for accomplishing the analogy, executed the proper experiments, and compared with quantum mechanical prediction for a Bose system. The NMR description in the HP representation could be applied in the future as a workbench for BEC-like systems, where the statistical properties may be obtained using the intermediate statistic, first established by Gentile. The description can be applied for any quadrupolar systems, including new developed solid-state NMR GaAS nanodevices.

Enhanced NMR relaxation of fluids confined to porous media: A proposed theory and experimental tests.

We propose a theory to account for the NMR relaxation of water protons in situations in which the fluid is confined to porous structures exhibiting a scarce distribution of paramagnetic centers on their surface. Though much of what is stated and assumed concerns the response of water, the model has sufficiently general features to be able to explain proton relaxation of other polar fluids under similar conditions. One of the main results of the paper is to show that the local anisotropy introduced by the dominant dipolar coupling in the relaxation rates of active surface elements induces a measurable dependence on sample orientation in the overall relaxation rates of the saturating fluid provided its confining structure is not statistically isotropic. Measurements of T_{1} proton relaxation on water saturating microcapillary tubes are performed to reveal the effect.