Formation of topological defects in nematic shells with a dumbbell-like shape.

The present study investigates dumbbell-shaped nematic liquid crystal shells. Using molecular dynamics (MD) simulations, we consider the effects of an external electric field on nematic ordering by computing the average molecular alignment's time evolution and equilibrium configuration. We show that the number and location of topological defects are strongly affected by the external field, with the orientational ordering's equilibrium configuration depending on field direction about the shell's long axis. For a transverse external field, it is verified that the defect rearrangement presents a non-linear dynamics, with a field independent characteristic time scale delimiting the short and long time regimes. Effects associated with varying the shell's Gaussian curvature are also analyzed.

Feed-out rate used as a tool to manage the aerobic deterioration of corn silages in tropical and temperate climates.

There is an increasing recognition throughout the world that many of the feeding problems of dairy herds are linked to the presence of aerobically deteriorated parts on a silo face, causing farmers to pose questions on what amount of silage should be removed daily to feed their animals. Since an adequate feed-out rate helps to prevent silage spoilage, a simple tool is needed to manage the aerobic deterioration of corn silages during feed-out. The aims of this study were to develop an unloading rate index, which we have called the mass feed-out rate (MFR), expressed in kilograms of fresh matter silage unloaded daily per square meter of silo face, to better predict the aerobic deterioration of silage and to offer management solutions to help prevent spoilage, through a survey on 97 commercial dairy farms in Italy and Brazil. Silages were sampled and analyzed for their main microbial, fermentative, and nutritional characteristics, whereas silage temperatures were measured in the core and peripheral areas of the silo working face. Moreover, a detailed questionnaire on silo management and silage utilization was administered to the farmers during each farm visit. The size and silage density of the silos presented a wide variability in the 2 countries, thus indicating that different management practices were adopted during corn harvesting, silo filling, and silage compaction. The differences between pH and temperature in the peripheral areas and in the core of the silage (dpH and dT, respectively) were tested as a single indicator to identify any aerobic deteriorated areas on the silo face, associated with the yeast and mold counts. Both indicators correctly identified aerobic deterioration in 86.6% and 93.8% of the studied silos, respectively. The lactic acid and ethanol increased as the MFR increased, whereas the starch, dT, and the yeast and mold counts decreased with increasing MFR. A daily removal rate of over 250 kg of silage/m2 markedly reduced the risk of spoilage in corn silages at a farm level in both temperate and tropical environments. The new MFR index can substitute for the commonly used linear feed-out rate as it includes the silage density and can be obtained from 1 single recording.

Volatile and permanent optical gratings recorded in Bi2TeO5 photorefractive crystal under high cw intensity.

We report the recording of optical gratings on photorefractive $ {{\rm Bi}_2}{{\rm TeO}_5} $Bi2TeO5 crystals using $ \lambda = 532\,\,{\rm nm} $λ=532nm wavelength light. We studied the behavior of this material under high light intensity and found the presence of fast and slow gratings, both of photorefractive nature and exhibiting quite significant light intensity dependence for the $ 1 - 13\,\,{\rm kW}/{{\rm m}^2} $1-13kW/m2 range. A permanent grating was found after the complete erasure of fast and slow holograms recorded at room temperature. The experimental results show that the diffraction efficiency of the permanent grating increases with the recorded light intensity. The permanent grating performance as an optical Bragg filter was characterized by measuring the angular selectivity approximately 1.0 mrad. We also show that the diffraction efficiency of the permanent grating is quite dependent on the direction of light polarization.

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.

FTIR study of secondary structure changes in Epidermal Growth Factor by gold nanoparticle conjugation.

Conformation of protein is vital to its function, but may get affected when processing to manufacture products. It is therefore important to understand structural changes during each step of production. In this study, we investigate secondary structure changes in the targeting protein Epidermal Growth Factor (EGF) during synthesis of theranostic bifunctional nanoparticle, devised for Photodynamic therapy of breast cancer. We acquired FTIR spectra of EGF; unconjugated, post treatment with α-lipoic acid, attached to gold nanoparticle, and bound to the bifunctional nanoprobe. We observed decreasing disordered structures and turns, and increasing loops, as the synthesis process progressed. There was an overall increase in ß-sheets in final product compared to pure EGF, but this increase was not linear and fluctuated. Previous crystal structure studies on EGF-EGFR complex have shown loops and ß-sheets to be important in the binding interaction. Since our study found increase in these structures in the final product, no adverse effect on binding function of EGF was expected. This was confirmed by functional assays. Such studies may help modify synthesis procedures, and thus secondary structures of proteins, enabling increased functionality and optimum results.

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.

Photodynamic inactivation of Paracoccidioides brasiliensis helps the outcome of oral paracoccidiodomycosis.

The antifungal drug therapy often employed to treat paracoccidiodomycosis (PCM), an important neglected fungal systemic infection, leads to offensive adverse effects, besides being very long-lasting. In addition, PCM compromises the oral health of patients by leading to oral lesions that are very painful and disabling. In that way, photodynamic therapy (PDT) arises as a new promising adjuvant treatment for inactivating Paracoccidioides brasiliensis (Pb), the responsible fungus for PCM, and also for helping the patients to deal with such debilitating oral lesions. PDT has been linked to an improved microbial killing, also presenting the advantage of not inducing immediate microbial resistance such as drugs. For the present study, we investigated the generation of reactive oxygen species (ROS) by using the fluorescent probes hydroxyphenyl fluorescein (HPF) and aminophenyl fluorescein (APF) after toluidine blue (TBO-37.5 mg/L)-mediated PDT (660 nm, 40 mW, and 0.04 cm2 spot area) and the action of TBO-PDT upon Pb cultures grown for 7 or 15 days in semisolid Fava Netto's culture medium; we also targeted oral PCM manifestations by reporting the first clinical cases (three patients) to receive topic PDT for such purpose. We were able to show a significant generation of hydroxyl radicals and hypochlorite after TBO-PDT with doses around 90 J/cm2; such ROS generation was particularly useful to attack and inactivate Pb colonies at 7 and 15 days. All three patients reported herein related an immediate relief when it came to pain, mouth opening, and also the ability to chew and swallow. As extracted from our clinical results, which are in fact based on in vitro outcomes, TBO-PDT is a very safe, inexpensive, and promising therapy for the oral manifestations of PCM.

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.

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.

Haplotype TGTG from SNP 45T/G and 276G/T of the adiponectin gene contributes to risk of polycystic ovary syndrome.

BACKGROUND: Haplotypes of adiponectin gene single nucleotide polymorphisms (SNP) might be related to metabolic disorders. AIM: To assess whether the prevalence of SNP 45T/G and 276G/T of the adiponectin gene and their haplotypes differ between polycystic ovary syndrome (PCOS) and non-hirsute cycling controls and to investigate the relationship between these haplotypes and risk factors for cardiovascular disease. SUBJECTS AND METHODS: In this case-control study, 80 women with PCOS and 1500 non-hirsute controls with regular cycles underwent clinical and laboratory measurements. Genotype distribution was analyzed by conventional PCR-restriction fragment length polymorphism. RESULTS: Compared to controls, PCOS women had greater body mass index (BMI) (31.0±7.9 kg/m² vs 23.4±4.6 kg/m²; p<0.001), waist circumference (92.2±18.8 cm vs 74.5±10.2 cm; p<0.001), and systolic and diastolic blood pressure (124.6±19.9 vs 111.5±13.0 mmHg and 79.2±12.5 vs 71.8±10.6 mmHg; p<0.025), as well as a worse lipid profile (p<0.007), even after adjustment for age and BMI. Genotype distribution was similar in PCOS and controls (45T/G: p=0.399; 276G/T: p=0.135). Six haplotypes were inferred and their frequencies differed significantly between the groups (p=0.001). The TGTG haplotype was more frequent in PCOS than controls (41.3 vs 18.9%). In PCOS, the GG genotype for SNP 276 (p=0.031) and the TGTG haplotype (p=0.023) were associated with higher systolic blood pressure vs other genotypes and haplotypes. Body composition, glucose, insulin, and lipid profile were similar across genotypes and haplotypes in both groups. CONCLUSIONS: Haplotype TGTG from adiponectin gene variants 45T/G and 276G/T is related to susceptibility to PCOS, and might be associated with increased blood pressure in PCOS.

Impact of Treatment on Host Responses in Young Individuals with Periodontitis.

Grade C periodontitis in young individuals is characterized by severe/rapid periodontal destruction, usually early onset, in systemically healthy individuals. An individual's host response, triggered by a dysbiotic subgingival biofilm, has been reported as a contributor to the tissue destruction, although mechanisms of this response and contributions to such disease remain poorly understood. Nonsurgical treatment has resulted in positive clinical responses for both localized (now molar-incisor pattern) and generalized forms of grade C periodontitis, especially when adjunctive systemic antibiotics are used. Nonsurgical treatment may also affect host responses, although mechanisms leading to significant changes in this response remain unclear. Significant effects on inflammatory response to antigens/bacteria have been described posttreatment, but evidence for long-term effects remains limited. Nonsurgical treatment in these individuals may also modulate a variety of host markers in serum/plasma and gingival crevicular fluid along with clinical parameter improvements. The impact of other adjuncts to nonsurgical treatment focusing on controlling exacerbated immunoinflammatory responses needs to be further explored in grade C periodontitis in young individuals. Recent evidence suggests that nonsurgical treatment with adjunctive laser therapy may modulate host and microbial responses in those subjects, at least in the short term. Available evidence, while very heterogeneous (including variations in disease definition and study designs), does not provide clear conclusions on this topic yet provides important insights for future studies. In this review, studies within the past decade evaluating the impact of nonsurgical treatment on systemic/local host responses in young individuals with grade C periodontitis, as well as long-term clinical responses posttreatment, will be critically appraised and discussed.

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.

Efficacy of the trial-based thought record, a new cognitive therapy strategy designed to change core beliefs, in social phobia.

WHAT IS KNOWN AND BACKGROUND: Social anxiety disorder (SAD) often follows a chronic course and is associated with substantial impairment in functioning. Although results from clinical trials clearly establish evidence for efficacy of cognitive behavioural therapy in treating this disorder, up to 50% of patients with SAD show little or no improvement. Thus, new approaches that have promised in improving the efficacy of treatment for SAD are needed. One such approach is the trial-based thought record (TBTR), which targets the restructuring of patients' core beliefs. OBJECTIVE: To determine whether patients receiving TBTR would report fewer symptoms of social anxiety and general psychiatric distress following treatment, relative to conventional cognitive therapy (CCT). METHODS: A two-arm randomized trial comparing TBTR (n = 17) with a set of CCT techniques (n = 19), which included the standard seven-column dysfunctional thought record and the positive data log in SAD patients according to DSM-IV. RESULTS: Scores on many outcome measures decreased significantly across the course of treatment in both groups (P < 0·001), including the Liebowitz Social Anxiety Scale, Fear of Negative Evaluation Scale (FNE), Social Avoidance and Distress Scale (SADS), Beck Anxiety Inventory, and Clinical Global Impression - Improvement. In addition, a one-way ancova, taking baseline values as covariates, showed that TBTR was significantly more efficacious than CCT in reducing the scores of FNE (P = 0·01 at mid-treatment and P = 0·004 at post-treatment), and SADS (P = 0·03 at post-treatment). WHAT IS NEW AND CONCLUSION: This study provides preliminary evidence that TBTR is at least as efficacious as CCT in reducing symptoms of SAD, pointing to the need for additional studies of TBTR in SAD and other psychiatric disorders.

Broadband single-polarization guidance in hybrid photonic crystal fibers.

We present hybrid photonic crystal fibers that provide broadband single-polarization guidance based on two different propagation mechanisms, namely, total internal reflection and the photonic bandgap effect. Experimental results demonstrate polarization dependent loss as high as 26.7 dB and the bandwidth of single-polarization behavior over 225 nm.

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.

A molecular dynamics study of ferroelectric nanoparticles immersed in a nematic liquid crystal.

A large number of interesting phenomena related to the insertion of colloidal particles in liquid crystals (LC) have recently been reported. Here, we investigate effects caused by the addition of spherically shaped ferroelectric nanoparticles to a nematic liquid crystal. Using molecular dynamics (MD) simulations, the density of LC molecules, the orientational order parameter, and the polar and azimuthal angle profiles are calculated as functions of the distance to the center of the immersed nanoparticle for different temperatures of the system. We observe that the assembly of ferroelectric nanoparticles enhances the nematic order in the LC medium changing many properties of its host above the nematic-isotropic transition temperature T (*) (NI) .

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.

Nematic reorientation effects on resonant modes, wavelength mismatch, and slow-light phenomena in one-dimensional magnetophotonic crystals with a dual anisotropic defect.

The present study is devoted to the investigation of spectral properties of an alternated sequence of magnetic and dielectric layers containing a dual defect based on magnetic and nematic layers. Combining the Hydrodynamic Continuum Theory for nematic liquid crystals and Berreman's formalism, we determine how the nematic ordering affects the light localization, polarization rotation, and slow-light phenomena observed in the magnetophotonic system. In particular, we analyze the effects associated with a field-induced reorientation of the director in a nematic defect with strong planar boundary conditions. Our results reveal that field-induced reorientation of the nematic ordering can be used as an efficient mechanism to tune and control the spectral properties of magnetophotonic structure, anomalies in group velocity, and the wavelength mismatch between resonant mode and maximum polarization. The effects of nematic layer thickness are also analyzed.