Molecular dynamics simulations of polyphosphazenes: poly[bis(chloro)phosphazene][NPCl2] n

Suitable parameter sets for the CHARMm force field were derived for the structural units in polychlorophosphazene [P=N, P N, P Cl] using the Dinur Hagler energy second derivative procedure based on quantum mechanical SCI calculations using the 6–31G^* basis set. To validate the reliability of the parameter set, structural results obtained with CHARMm for the adopted model compounds (OP₂NCl₅ and OP₃N₂Cl₅) were compared with those derived fromab initio quantum mechanics using the 6–31G^* basis set. Application of molecular dynamics (MD) simulations in combinatioin with the available X-ray diffraction data provided structural and conformational information on the polymer. The calculation made using the periodic boundary conditions (PBC) agree well with the polychlorophosphazene ordered in a monoclinic unit cell (a=5.98,b=12.99,c=4.92 A; β=111.7). This model was stabilized mainly by the image atoms contribution to the electrostatic energy term and had aquasi-planar conformation of the backbone chain (glide symmetry). The MD calculations also provided evidence that the difference between single and double PN bonds is less marked than that measured experimentally. This result is, however, in agreement with more recent and accurate X-ray studies on poly(methylphosphazene). Validation of the polymer model provided a complete picture, otherwise experimentally inaccessible, of the internal fluctuations of the polymeric chains.     

Influence of chloride ions and pH level on the durability of high performance cement pastes

The resistance to chemical attack of low water to binder ratio pastes containing silica fume was studied by soaking small paste disks in three different pH controlled solutions, with or without sodium chloride, for periods of up to three months. The pastes were made using water to binder ratios of 0,25 and 0,38. The three solutions in which the paste disks were soaked were the following: 3% NaCl (by weight) at a pH level of 8,5,0% NaCl at 8,5, and 0% NaCl at 4,5. After three months of exposure, the results show that the pH level of the aggressive solution is the most important factor controlling the durability of cement pastes subjected to chemical attack. The total porosity and the depth of decalcification was found to increase with the decrease of the pH level. It was also found that the3water to binder ratio does not significantly affect the deterioration processes, but only influences the kinetics of these processes. The decrease of the water to binder ratio reduces significantly the rate of deterioration. Chloroaluminate crystals were observed only in the cement pastes having a water to binder ratio of 0,38.     

Synthesis and Cell Growth Inhibitory Activity of Six Non-glycosaminoglycan-Type Heparin-Analogue Trisaccharides

The design and synthesis of heparin mimetics with high anticancer activity but no anticoagulant activity is an important task in medicinal chemistry. Herein, we present the efficient synthesis of five Glc-GlcA-Glc-sequenced and one Glc-IdoA-Glc-sequenced non-glycosaminoglycan, heparin-related trisaccharides with various sulfation/sulfonylation and methylation patterns. The cell growth inhibitory effects of the compounds were tested against four cancerous human cell lines and two non-cancerous cell lines. Two d -glucuronate-containing tetra-O-sulfated, partially methylated trisaccharides displayed remarkable and selective inhibitory effects on the growth of ovary carcinoma (A2780) and melanoma (WM35) cells. Methyl substituents on the glucuronide unit proved to be detrimental, whereas acetyl substituents were beneficial to the cytostatic activity of the sulfated derivatives.     

Yield estimation and forecasting for winter wheat in Hungary using time series of MODIS data

Wheat is one of the most important crops in Hungary, which represents approximately 20% of the entire agricultural area of the country, and about 40% of cereals. A robust yield method has been improved for estimating and forecasting wheat yield in Hungary in the period of 2003–2015 using normalized difference vegetation index (NDVI) derived from the data of the Moderate Resolution Imaging Spectroradiometer. Estimation was made at the end of June – it is generally the beginning of harvest of winter wheat in Hungary – while the forecasts were performed 1–7 weeks earlier. General yield unified robust reference index (GYURRI) vegetation index was calculated each year using different curve-fitting methods to the NDVI time series. The correlation between GYURRI and country level yield data gave correlation coefficient (r) of 0.985 for the examined 13 years in the case of estimation. Simulating a quasi-operative yield estimation process, 10 years’ (2006–2015) yield data was estimated. The differences between the estimated and actual yield data provided by the Hungarian Central Statistical Office were less than 5%, the average difference was 2.5%. In the case of forecasting, these average differences calculated approximately 2 and 4 weeks before the beginning of harvest season were 4.5% and 6.8%, respectively. We also tested the yield estimation procedure for smaller areas, for the 19 counties (Nomenclature of Territorial Units for Statistics-3 level) of Hungary. We found that, the relationship between GYURRI and the county level yield data had r of 0.894 for the years 2003–2014, and by simulating the quasi-operative forecast for 2015, the resulting 19 county average yield values differed from the actual yield as much as 8.7% in average.     

Dissolution Behavior of Electrodeposited Ni–W Alloys

Nickel (Ni)–Tungsten (W) alloys were electrodeposited galvanostatically (at–10 mA cm^–2) on copper substrate with 3 different W contents under the controlled hydrodynamic conditions and then the anodic dissolution behaviors of the alloys were observed by potentiodynamic polarization and electrochemical quartz crystal microbalance (EQCM) techniques. While the structure of the electrodeposited Ni–W alloy with low W content (15.90% W) was crystalline, that of the alloy with high W content (50.80% W) was nano-crystalline according to X-ray diffraction patterns. The increase in the W content of the electrodeposited Ni–W alloy resulted decrease at pH 3 and increase at pH 7 and 12.5 in the anodic currents of the alloy. The pH dependent dissolutions caused electrodeposited alloy surface to have W—enrichment at pH 3 and Ni—enrichment at pH 7 and 12.5. These observations indicated that the selective dissolution of Ni or W was the main mechanism in the anodic dissolution of the electrodeposited Ni–W alloys. The EQCM experiments conducted at pH 7 supported the presence of the selective dissolution mechanism that the anodic dissolution potential of W was 0.42 V lower than that of Ni in the electrodeposited Ni–W alloys.     

Effect of Nitric Acid “Washing” Procedure on Electrochemical Behavior of Carbon Nanotubes and Glassy Carbon μ-Particles

The electroanalytic performances of glassy carbon paste electrode (GCPE), multi-walled carbon nanotube (MWCNT)-GCPE and double-walled carbon nanotube (DWCNT)-GCPE, which include HNO₃ washed/unwashed materials, were compared by monitoring cyclic voltammograms of potassium ferricyanide and catechol. Electrodes were prepared by introducing proper amount of DWCNT and MWCNT into GCPE. First untreated materials (DWCNT, MWCNT, GC μ-particles) were used in the electrodes and then HNO₃-treated materials were utilized for comparing difference in electrochemical performances. The effect of treatment procedure was also examined by applying Raman spectroscopy to treated and untreated materials. Moreover, TEM images were obtained for further investigation of MWCNT and DWCNT.     

The emotional impact of MS diagnosis

127 patients were observed: 65 schizophrenic patients and 62 patients with vascular mental disorders. The treatment by hyperbaric oxygenation (HBO) was applied in such patients to overcome resistance to psychopharmacotherapy. A positive clinical effect was marked in 72.5% of cases (in 67.4% of schizophrenic patients and in 77.4% of patients with vascular diseases). The conclusion was made that HBO enabled to shorten the time of hospital treatment as well as to improve both clinical and social prognosis.     

On minimizing the system information age in vehicular ad-hoc networks via efficient scheduling and piggybacking

Recent advances in vehicular networks have enforced researchers to focus on various information dissemination techniques. Exchanging information among the vehicles is imperative due to the ever-changing network topology in vehicular networks. However, random transmitter selection in traditional CSMA based channel access mechanism limits the delay performance. Data, such as state information, is often time critical, and hence, efficient information dissemination techniques to improve delay performance are essential. In this work, we aim to minimize the average system age which is the mean number of time slots old a vehicle’s information is at all other vehicles in the network. To achieve this, we explore the benefits of simultaneous transmission along with piggybacking of information for multi-hop communication. While allowing simultaneous transmission guarantees faster dissemination of information, piggybacking facilitates dissemination of more information per transmission, thereby keeping the network more updated. We have also analysed the relationship between piggybacked information and number of vehicles in the network. Simulation results show improvement in network performance. Our analytical results are in good agreement with the simulation results.     

Photoactive Lanthanide-Based Upconverting Nanoclusters for Antimicrobial Applications

Developing photoactive nanosystems against microbial infection and its therapeutic application is compromised by the lack of suitable materials or molecular dyes activatable at biofriendly NIR light. In this direction, the upconverting nanoparticles based on core–shell lanthanide-doped nanoclusters are developed synthetically to achieve a broad range of NIR-active phototherapeutic antimicrobial agents. This review illustrates antimicrobial photodynamic therapy (aPDT) and multimodal therapy by NIR photoirradiation, generated by lanthanum doped upconverting nanoparticles (UCNPs). The objective herein is to discuss the insights in developing the UCNPs for designing efficient aPDTs and their efficacies against emerging antibiotic-resistant bacterial colonies and their biofilms, drug-resistant fungi, and viruses. The biosafety and biocompatibility of UCNPs at both in vitro and in vivo level are also presented in detail. Finally, our perspectives on the ways of future material engineering needed for the effective translation into their real-world applications are also commented.