First-principles calculations and experimental studies of: XYZ 2 thermoelectric compounds: Detailed analysis of van der Waals interactions

First-principles calculations can accelerate the search for novel high-performance thermoelectric materials. However, the prediction of the thermoelectric properties is strongly dependent on the approximations used for the calculations. Here, thermoelectric properties were calculated with different computational approximations (i.e., PBE-GGA, HSE06, spin-orbit coupling and DFT-D3) for three layered XYZ2 compounds (TmAgTe2, YAgTe2, and YCuTe2). In addition to the computations, the structural, electrical and thermal properties of these compounds were measured experimentally and compared to the computations. An enhanced prediction of the crystal structure and heat capacity was achieved with the inclusion of van der Waals interactions due to more accurate modeling of the interatomic forces. In particular, a large shift of the acoustic phonons and low-frequency optical phonons to lower frequencies was observed from the dispersion-optimized structure. From the phonon dispersion curves of these compounds, the ultralow thermal conductivity in the investigated XYZ2 compounds could be described by a recent developed minimum thermal conductivity model. For the prediction of the electrical conductivity, a temperature-dependent relaxation time was used, and it was limited by acoustic phonons. While HSE06 has only a small influence on the electrical properties due to a computed band gap energy of >0.25 eV, the inclusion of both van der Waals interactions and spin-orbit coupling leads to a more accurate band structure, resulting in better prediction of electrical properties. Furthermore, the experimental thermoelectric properties of YAgTe2, TmAg0.95Zn0.05Te2 and TmAg0.95Mg0.05Te2 were measured, showing an increase in zT of TmAg0.95Zn0.05Te2 by more than 35% (zT = 0.47 ± 0.12) compared to TmAgTe2

Quantum fluctuations in high field magnetization of 2D square lattice J1-J2 antiferromagnets

The J1-J2 square lattice Heisenberg model with spin S=1/2 has three phases with long-range magnetic order and two unconventionally ordered phases depending on the ratio of exchange constants. It describes a number of recently found layered vanadium oxide compounds. A simple means of investigating the ground state is the study of the magnetization curve and high-field susceptibility. We discuss these quantities by using the spin-wave theory and the exact diagonalization in the whole J1-J2 plane. We compare both results and find good overall agreement in the sectors of the phase diagram with magnetic order. Close to the disordered regions the magnetization curve shows strong deviations from the classical linear behaviour caused by large quantum fluctuations and spin-wave approximation breaks down. On the FM side (J1<0) where one approaches the quantum gapless spin nematic ground state this region is surprisingly large. We find that inclusion of second order spin-wave corrections does not lead to fundamental improvement. Quantum corrections to the tilting angle of the ordered moments are also calculated. They may have both signs, contrary to the always negative first order quantum corrections to the magnetization. Finally we investigate the effect of the interlayer coupling and find that the quasi-2D picture remains valid up to |J_\perp/J1| ~ 0.3.Comment: 13 pages, 6figure

Ellagic acid, a phenolic compound, exerts anti-angiogenesis effects via VEGFR-2 signaling pathway in breast cancer

Anti-angiogenesis targeting VEGFR-2 has been considered as an important strategy for cancer therapy. Ellagic acid is a naturally existing polyphenol widely found in fruits and vegetables. It was reported that ellagic acid interfered with some angiogenesis-dependent pathologies. Yet the mechanisms involved were not fully understood. Thus, we analyzed its anti-angiogenesis effects and mechanisms on human breast cancer utilizing in-vitro and in-vivo methodologies. The in-silico analysis was also carried out to further analyze the structure-based interaction between ellagic acid and VEGFR-2. We found that ellagic acid significantly inhibited a series of VEGF-induced angiogenesis processes including proliferation, migration, and tube formation of endothelial cells. Besides, it directly inhibited VEGFR-2 tyrosine kinase activity and its downstream signaling pathways including MAPK and PI3K/Akt in endothelial cells. Ellagic acid also obviously inhibited neo-vessel formation in chick chorioallantoic membrane and sprouts formation of chicken aorta. Breast cancer xenografts study also revealed that ellagic acid significantly inhibited MDA-MB-231 cancer growth and P-VEGFR2 expression. Molecular docking simulation indicated that ellagic acid could form hydrogen bonds and aromatic interactions within the ATP-binding region of the VEGFR-2 kinase unit. Taken together, ellagic acid could exert anti-angiogenesis effects via VEGFR-2 signaling pathway in breast cancer. © 2012 The Author(s).published_or_final_versio

Approximation Strategies for Incomplete MaxSAT

Incomplete MaxSAT solving aims to quickly find a solution that attempts to minimize the sum of the weights of the unsati sfied soft clauses without providing any optimality guarantees. In th is paper, we propose two approximation strategies for improving incomp lete MaxSAT solving. In one of the strategies, we cluster the weights and approximate them with a representative weight. In another strategy, we b reak up the problem of minimizing the sum of weights of unsatisfiable clauses into multiple minimization subproblems. Experimental res ults show that approximation strategies can be used to find better solution s than the best incomplete solvers in the MaxSAT Evaluation 2017

ISO LWS observations of planetary nebula fine-structure lines

We have obtained 43–198 μm far-infrared (IR) spectra for a sample of 51 Galactic planetary nebulae (PN) and protoplanetary nebulae (PPN), using the Long Wavelength Spectrometer (LWS) on board the Infrared Space Observatory (ISO). Spectra were also obtained of the former PN candidate Lo 14. The spectra yield fluxes for the fine-structure lines [N II] 122 μm, [N III] 57 μm and [O III] 52 and 88 μm emitted in the ionized regions and the [O I] 63- and 146-μm and [C II] 158-μm lines from the photodissociation regions (PDRs), which have been used to determine electron densities and ionic abundances for the ionized regions and densities, temperatures and gas masses for the PDRs. The strong [N III] and [O III] emission lines detected in the LWS spectrum taken centred on Lo 14 could be associated with the nearby strong radio and infrared source G 331.5–0.1. We find that the electron densities yielded by the [O III] 88 μm/52 μm doublet ratio are systematically lower than those derived from the optical [Ar IV] λ4740/λ4711 and [Cl III] λ5537/λ5517 doublet ratios, which have much higher critical densities than the 52- and 88-μm lines, suggesting the presence of density inhomogeneities in the nebulae. Ionic abundances, N+/H+,N2+/H+ and O2+/H+, as well as the N2+/O2+ abundance ratio, which provides a good approximation to the N/O elemental abundance ratio, are derived. Although ionic abundances relative to H+ deduced from the far-IR fine-structure lines are sensitive to the adopted electron density and the presence of density inhomogeneities, the strong dependence on the nebular physical conditions is largely cancelled out when N2+/O2+ is calculated from the 57 μm/(52 μm+88 μm) flux ratio, owing to the similarity of the critical densities of the lines involved. The temperatures and densities of the PDRs around 24 PN have been determined from the observed [O I] and [C II] line intensity ratios. Except for a few objects, the deduced temperatures fall between 200 and 500 K, peaking around 250 K. The densities of the PDRs vary from 104–105 cm−3, reaching 3×105 cm−3 in some young compact PN. With a derived temperature of 1600 K and a density of 105 cm−3, the PDR of NGC 7027 is one of the warmest and at the same time one of the densest amongst the nebulae studied. For most of the PN studied, the [C II]-emitting regions contain only modest amounts of material, with gas masses ≲0.1 M⊙. Exceptional large PDR masses are found for a few nebulae, including NGC 7027, the bipolar nebulae M2-9 and NGC 6302, the young dense planetary nebulae BD+30°3639, IC 418 and NGC 5315, and the old, probably recombining, nebulae IC 4406 and NGC 6072

Neutralisation of SARS-CoV-2 by monoclonal antibody through dual targeting powder formulation

Neutralising monoclonal antibody (mAb) is an important weapon in our arsenal for combating respiratory viral infections. However, the effectiveness of neutralising mAb has been impeded by the rapid emergence of mutant variants. Early administration of broad-spectrum mAb with improved delivery efficiency can potentially enhance efficacy and patient outcomes. WKS13 is a humanised mAb which was previously demonstrated to exhibit broad-spectrum activity against SARS-CoV-2 variants. In this study, a dual targeting formulation strategy was designed to deliver WKS13 to both the nasal cavity and lower airways, the two critical sites of infection caused by SARS-CoV-2. Dry powders of WKS13 were first prepared by spray drying, with cyclodextrin used as stabiliser excipient. Two-fluid nozzle (TFN) was used to produce particles below 5 μm for lung deposition (C-TFN formulation) and ultrasonic nozzle (USN) was used to produce particles above 10 μm for nasal deposition (C-USN formulation). Gel electrophoresis and size exclusion chromatography studies showed that the structural integrity of mAb was successfully preserved with no sign of aggregation after spray drying. To achieve dual targeting property, C-TFN and C-USN were mixed at various ratios. The aerosolisation property of the mixed formulations dispersed from a nasal powder device was examined using a Next Generation Impactor (NGI) coupled with a glass expansion chamber. When the ratio of C-TFN in the mixed formulation increased, the fraction of particles deposited in the lung increased proportionally while the fraction of particles deposited in the nasal cavity decreased correspondingly. A customisable aerosol deposition profile could therefore be achieved by manipulating the mixing ratio between C-TFN and C-USN. Dual administration of C-TFN and C-USN powders to the lung and nasal cavity of hamsters, respectively, was effective in offering prophylactic protection against SARS-CoV-2 Delta variant. Viral loads in both the lung tissues and nasal wash were significantly reduced, and the efficacy was comparable to systemic administration of unformulated WKS13. Overall, dual targeting powder formulation of neutralising mAb is a promising approach for prophylaxis of respiratory viral infections. The ease and non-invasive administration of dual targeting nasal powder may facilitate the widespread distribution of neutralising mAb during the early stage of unpredictable outbreaks

5D gravity and the discrepant G measurements

It is shown that 5D Kaluza-Klein theory stabilized by an external bulk scalar field may solve the discrepant laboratory G measurements. This is achieved by an effective coupling between gravitation and the geomagnetic field. Experimental considerations are also addressed.Comment: 13 pages, to be published in: Proceedings of the 18th Course of the School on Cosmology and Gravitation: The gravitational Constant. Generalized gravitational theories and experiments (30 April-10 May 2003, Erice). Ed. by G. T. Gillies, V. N. Melnikov and V. de Sabbata, (Kluwer), 13pp. (in print) (2003

Impact of inhaled corticosteroids on growth in children with asthma: systematic review and meta-analysis

Background: Long-term inhaled corticosteroids (ICS) may reduce growth velocity and final height of children with asthma. We aimed to evaluate the association between ICS use of >12 months and growth. Methods: We initially searched MEDLINE and EMBASE in July 2013, followed by a PubMed search updated to December 2014. We selected RCTs and controlled observational studies of ICS use in patients with asthma. We conducted random effects meta-analysis of mean differences in growth velocity (cm/year) or final height (cm) between groups. Heterogeneity was assessed using the I2 statistic. Results: We found 23 relevant studies (twenty RCTs and three observational studies) after screening 1882 hits. Meta-analysis of 16 RCTs showed that ICS use significantly reduced growth velocity at one year follow-up (mean difference -0.48 cm/year (95% CI -0.66 to -0.29)). There was evidence of a dose-response effect in three RCTs. Final adult height showed a mean reduction of -1.20 cm (95% CI -1.90 cm to -0.50 cm) with budesonide versus placebo in a high quality RCT. Meta-analysis of two lower quality observational studies revealed uncertainty in the association between ICS use and final adult height, pooled mean difference -0.85 cm (95% CI -3.35 to 1.65). Conclusion: Use of ICS for >12 months in children with asthma has a limited impact on annual growth velocity. In ICS users, there is a slight reduction of about a centimeter in final adult height, which when interpreted in the context of average adult height in England (175 cm for men and 161 cm for women), represents a 0.7% reduction compared to non-ICS users