Determination of the Initiating Capability of Detonators Containing TKX‐50, MAD‐X1, PETNC,DAAF, RDX,HMX or PETN as a Base Charge,by Underwater Explosion Test

A comprehensive investigation to determine the initiation power of detonators containing as a base charge the novel explosives: dihydroxylammonium 5,5′‐bis(tetrazolate‐1N‐oxide) – TKX‐50, dihydroxylammonium 5,5′‐bis(3‐nitro‐1,2,4‐triazolate‐1N‐oxide) – MAD‐X1, pentaerythritol tetranitrocarbamate – PETNC and 3,3′‐diamino‐4,4′‐azoxyfurazan – DAAF in comparison with RDX, HMX and PETN was undertaken. In order to estimate the initiation power of the detonators, the underwater initiating capability test was used. The total energy as a sum of the primary shock wave energy and the bubble gas energy was determined for each of these explosives, by measuring the overpressure of the shock waves generated in water. Moreover, the complete synthesis for novel explosives is presented. The thermal behavior of the explosives was investigated using DSC (differential scanning calorimetry). The gas phase absolute molar enthalpies at 298 K and 10⁵ Pa were calculated theoretically using the modified complete basis set method (CBS‐4M; M referring to the use of minimal population localization) with the Gaussian 09 software. Gas phase standard molar enthalpies of formation (ΔH_f°_(g)) at 298 K were computed using the atomization energy method. Standard molar enthalpies of formation (▵H_(s)°) were calculated using ΔH_f°_(g) and the standard molar enthalpies of sublimation by applying Trouton’s rule. The Chapman‐Jouguet (CJ) characteristics based on calculated ▵H_(s)° values were computed using the EXPLO5 V6.01 thermochemical computer code. For the calculations the theoretical maximum densities and densities obtained during the experiments presented in this work were used.     

Covalent and Ionic Insensitive High‐Explosives

Ongoing research into new insensitive energetic materials with low sensitivity toward accidental stimuli, high thermal stability and high performance characteristics is undertaken in many research groups worldwide. In order to obtain promising compounds, which fulfil the sensitivity, stability, and performance requirements, researchers use many different strategies. One of the most promising approaches is the synthesis of novel explosives with tailored physico‐chemical properties. In this review the synthesis and properties of some both covalent (NTO, TEX, FOX‐7, ADNP, DNPPs) and ionic (salts of ANDP and DNPP) insensitive explosives are presented, which are of high interest to this field of research.     

Aromatic volatile organic compounds absorption with phenyl-based deep eutectic solvents: A molecular thermodynamics and dynamics study

The suitability of phenyl-based deep eutectic solvents (DESs) as absorbents for toluene absorption was investigated by means of thermodynamic modeling and molecular dynamics (MD). The thermodynamic models perturbed-chain statistical associating fluid theory (PC-SAFT) and conductor-like screening model for real solvents (COSMO-RS) were used to predict the vapor–liquid equilibrium of DES–toluene systems. PC-SAFT yielded quantitative results even without using any binary fitting parameters. Among the five DESs studied in this work, [TEBAC][PhOH] consisting of triethyl benzyl ammonium chloride (TEBAC) and phenol (PhOH), was considered as the most suitable absorbent. Systems with [TEBAC][PhOH] had lowest equilibrium pressures of the considered DES–toluene mixtures, the best thermodynamic characteristics (i.e., Henry's law constant, excess enthalpy, Gibbs free energy of solvation of toluene), and the highest self-diffusion coefficient of toluene. The molecular-level mechanism was explored by MD simulations, indicating that [TEBAC][PhOH] has the strongest interaction of DES–toluene compared to the other DESs under study. This work provides guidance to rationally design novel DESs for efficient aromatic volatile organic compounds absorption.     

Enrichment of stable carbon and hydrogen isotopes during anaerobic biodegradation of MTBE: microcosm and field evidence

The conventional approach to evaluate biodegradation of organic contaminants in groundwater is to demonstrate an increase in the concentration of transformation products. This approach is problematic for MTBE from gasoline spills because the primary transformation product (TBA) can also be a component of gasoline. Compound-specific stable isotope analysis may provide a useful alternative to conventional practice. Changes in the delta13C and deltaD of MTBE during biodegradation of MTBE in an anaerobic enrichment culture were compared to the delta13C and deltaD of MTBE in groundwater at nine gasoline spill-sites. The stable isotopes of hydrogen and carbon were extensively fractionated during anaerobic biodegradation of MTBE. The stable isotope enrichment factor for carbon (epsilonC) in the enrichment cultures was -13 (-14.1 to -11.9 at 95% confidence level), and the hydrogen enrichment factor (epsilonH) was -16 (-21 to -11 at 95% confidence level). The isotope enrichment factors for carbon and hydrogen during anaerobic biodegradation indicate that the first reaction is enzymatic hydrolysis of the O-Cmethyl bond. The ratio of epsilonH to epsilonC was consistent between the enrichment culture and the field site that provided the inoculum, and with the other eight sites, suggesting a common degradation pathway. Compound-specific isotope evidence is discussed in terms of its utility for monitoring in situ biodegradation, in particular, for measuring how much MTBE was degraded. For the studied field sites, significant biodegradation of the original mass of MTBE is suggested, in some cases exceeding 90%.     

Enhancing gas phase Fischer-Tropsch synthesis catalyst design

This paper presents the results on the research in the development of a Fe-based catalyst with Co as a co-catalyst, and Ru and ZnO as promoters. The catalytic performance of these materials for FT synthesis was investigated in the gas phase employing a fixed bed reactor system. The Fe-Zn-K/γ-Al₂O₃ catalyst performance was used as the benchmark. The data show that by varying the process conditions (T, P, flow rate), it is possible to achieve a narrow distribution of the liquid products. The effect of co-catalysts and promoters such as K and Zn are also presented. The results from a series of Fe₄Co₁Zn_0.04 based catalysts for Fischer-Tropsch (FT) synthesis, in which the different amounts of Ru are incorporated showed that the addition of Ru suppressed the CH₄ formation at the cost of increasing the CO₂ selectivity. The newly designed catalysts showed significantly high activity towards CO conversion (>70%), along with low selectivity towards CO₂ (5-15%) and methane (ND - 3%). It is also shown that the support material plays a role in the selectivities obtained.     

The effect of Al–O substitution for Si–N on the luminescence properties of YAG:Ce phosphor

The present paper describes the effect of various Si–N substitution degree on the crystal structure and optical properties of yellow YAG:Ce phosphor commonly used with combination of InGaN in white LEDs. It has been found that the course of silicon/nitrogen YAG:Ce garnet doping as well as formation of the liquid phase and its chemical composition controlled formation of the side phase besides YAG:Ce. Substitution of Al–O for Si–N chemical bonds according to the general formula Y_2.94Ce_0.06Al_(5?x)Si_xO_(12?x)N_x was confirmed by changes of the unit cell parameter and formation of the Si–N bonds as detected by FT-IR studies. Formation of the nitrogen ligand in cerium arrangement resulted in a red shift in emission spectrum of trivalent cerium if nominal x value was in the range of 0.2–0.3. Above x = 0.3 only decrease of emission intensity was observed because of the secondary phase precipitation but further solution of Si–N in YAG:Ce crystal lattice cannot be excluded.     

Simplified modeling strategies for surrogate validation with multivariate failure-time data

The linear mixed effects model has become a standard tool for the analysis of continuous hierarchical data such as, for example, repeated measures or data from meta-analyses. However, in certain situations the model does pose unavoidable computational problems. In the context of surrogate markers, this problem has appeared when using an estimation and prediction-based approach for the evaluation of surrogate endpoints. Convergence problems can occur mainly due to small between-trial variability or small number of trials. A number of alternative strategies has been proposed and studied for normally distributed data, but not such study has been conducted for other types of endpoints. The idea is to study if such simplified strategies, which always ignore individual level surrogacy, can also be applied when both surrogate and true endpoints are of failure-time types. It is shown via simulations that the 3 simplified strategies produced biased estimates, especially for the cases in which the strength of individual level association is different from the strength of trial level association. For this reason, it is recommended not to use simplified strategies when dealing with failure-time data, in contrast to the case of normally distributed data, for which simplified strategies are recommended. Possible reasons for this discrepancy might be that, in this case, ignoring the individual level association influences estimates of the mean structure parameters, what results in distorted estimates of the trial level association.     

Coralyne Radiosensitizes A549 Cells by Upregulation of CDKN1A Expression to Attenuate Radiation Induced G2/M Block of the Cell Cycle

Coralyne is a synthetic analog of berberine related to protoberberine-isoquinoline alkaloids. Isoquinoline derivatives and analogs are renowned as potent radiosensitizers with potential medical application. In the present study, we investigated the effect of coralyne on the cell death, cytoskeletal changes and cell cycle progression of irradiated A549 cells. A clonogenic assay revealed that coralyne pretreatment decreased the viability of A549 cells in a time- and dose-dependent manner. Moreover, exposure to coralyne and ionizing radiation (IR) markedly altered the filamentous actin cytoskeletal architecture and integrin-β binding sites of A549 cells. Treatment with 1–25 µM coralyne in combination with 2 Gy of IR significantly reduced the percentage of cells in G2/M phase compared with 2 Gy IR alone. These results indicate that coralyne is a potent radiosensitizing agent that may find an application in medicine.     

DMajor—Application Programming Interface for Database Mining

In the process of rule generation from databases, the volume of generated rules often greatly exceeds the size of the underlying database. Typically only a small fraction of that large volume of rules is of any interest to the user. We believe that the main challenge facing database mining is what to do with the rules after having generated them. Rule post-processing involves selecting rules which are relevant or interesting, building applications which use the rules and finally, combining rules together to form a larger and more meaningful statements. In this paper we propose an application programming interface which enables faster development of applications which rely on rules. We also provide a rule query language which allows both selective rule generation as well as retrieval of selected categories of rules from the pre-generated rule collections.