Inorganics

Prediction of the Strength of Energetic Materials Using the Condensed and Gas Phase Heats of Formation
The strength of energetic materials is one of the principal parameters to express their performance. Two new methods were introduced for the prediction of the strength of CaHbNcOd energetic materials through the Trauzl test. They are based on elemental composition and the condensed or gas phase heats of formation of energetic compounds. The model is based on the gas phase heat of formation, use...


Investigation of HMX-Based Nanocomposites
Advanced munition systems require explosives which are more insensitive, powerful, and reactive. For this reason, nano-crystalline explosives present an attractive alternative to conventional energetics. In this study, formulations consisting of 95 % octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and 5 % polyvinyl alcohol (PVOH) were prepared with mean crystal sizes ranging from 300...
Curing of Glycidyl Azide Polymer (GAP) Diol Using Isocyanate, Isocyanate-Free, Synchronous Dual, and Sequential Dual Curing Systems
Glycidyl azide polymer (GAP) is an important energetic binder candidate for new minimum signature solid composite rocket propellants, but the mechanical properties of such GAP propellants are often limited. The mechanical characteristics of composite rocket propellants are mainly determined by the nature of the binder system and the binder-filler interactions. In this work, we report a detailed...


O–S Bond Activation in Structures Isoelectronic with Ferric Peroxide Species Known in O–O-Activating Enzymes: Relevance for Sulfide Activation and Sulfite Reductases
The interactions of H2S with FeIVO porphyrin radical-cation structures and of peroxide-like H2OS systems with ferric heme have been investigated by DFT. The data are relevant for the formation of sulfheme in globins and for the catalytic cycle of sulfite reductases. Heme FeOS systems (and their protonated versions) feature relatively accessible potential energy surfaces for O–S bond formation...
Acyl-Functionalized Molybdenum Compounds [(η3-C3H5)(η5-Cp′)Mo(CO)2]: An Experimental Study Including the X-ray Structure of a Rare endo Conformer
A series of new acyl-functionalized molybdenum(II) complexes [(η3-C3H5)(η5-C5H4COR)Mo(CO)2] have been successfully synthesized and crystallographically characterized, and the relationship between the reactivity and electronic properties of these organometallic compounds has been studied in detail. The X-ray analysis revealed [(η3-C3H5)(η5-C5H4COCF3)Mo(CO)2] to exist as a rare endo conformer...


Slow Exchange of Bidentate Ligands between Rhodium(I) Complexes: Evidence of Both Neutral and Anionic Ligand Exchange
The phosphine double exchange process involving [RhCl(COD)(TPP)] and [Rh(acac)(CO)(TMOPP)] (TPP = PPh3, TMOPP = P(C6H4-4-OMe)3) to yield [RhCl(COD)(TMOPP)] and [Rh(acac)(CO)(TPP)] is very rapid but is followed by a much slower process where the bidentate ligands are exchanged to yield [Rh(acac)(COD)] and a mixture of [RhCl(CO)(TPP)2], [RhCl(CO)(TMOPP)2], and [RhCl(CO)(TPP)(TMOPP)]. The exchange...
Conversion of CuS thin films to structured nanosheet CuyS (1 < y ≦ 2) by vacuum annealing
In this study, large-area and uniform thickness novel nano-sheet structured CuS thin films on ITO glass have been prepared by the one-step electrodeposition method from a dimethyl sulfoxide solution. Thin films of completely preserved nano-sheet like morphology of CuyS (y = 1.75, 1.8, 1.95, and 2.0) are grown by vacuum annealing CuS thin films at 500°C for different lengths of time. The 500°C...

Studies on growth and nucleation kinetics of Piperazinium L-Tartrate (PPLT) single crystal
Single crystal of piperazinium L-tartrate (PPLT) was grown by slow cooling technique. The crystallanity of grown single crystal was characterized by powder XRD analysis. The solubility, metastable zonewidth and induction period were determined experimentally by adopting gravimetric, polythermal and isothermal method respectively. The experimentally determined interfacial energies agree very wel...
Nonstoichiometry of AIIBVI semiconductors
Homogeneity regions of ZnTe, CdTe, CdSe, and CdS were determined by the direct physic-chemical “extraction” technique combined with the high temperature equilibrium freezing technique. The general scheme of homogeneity range for all studied compounds has been constructed according to which “wurtzite-zincblende” transition occurred by peritectic reactions from both Metal and Chalcogen ri...

Single-Molecule Magnet Behavior and Magnetocaloric Effect in Ferromagnetically Coupled LnIII-NiII-NiII-LnIII (LnIII = DyIII and GdIII) Linear Complexes
New types of linear tetranuclear LnIII-NiII-NiII-LnIII (LnIII = Dy (1), Gd ) complexes have been prepared using the multidentate ligand N,N′-bis(3-methoxysalicylidene)-1,3-diaminobenzene, which has two sets of NO and OO′ coordination pockets that are able to selectively accommodate NiII and LnIII ions, respectively. The X-ray structure analysis reveals that the NiII ions are bridged by phen...
Assessment of Technology Acceptance in Intensive Care Units
The process of deploy a technology in critical services need to be very careful planned and processed. As an example it is the Intensive Care Unit (ICU). In the ICU the patients are in critically ill conditions and there are not available time to make experiences or to develop incomplete systems. With the objective to improve the implementation process, the same should be accompanied in order t...

Multilevel Clustering of Induction Rules
The tremendous size of data in nowadays world web invokes many data mining techniques. The recent emergence of some new data mining techniques provide also many interesting induction rules. So, it's important to process these induction rules in order to extract some new strong patterns called meta-rules. This work explores this concept by proposing a new support for induction rules clustering. ...
Laser Driven Compression to Investigate Shock-Induced Melting of Metals
High pressure shock compression induces a large temperature increase due to the dissipation within the shock front. Hence, a solid sample subjected to intense shock loading can melt, partially or fully, either on compression or upon release from the shocked state. In particular, such melting is expected to be associated with specific damage and fragmentation processes following shock propagatio...
New capabilities for `colouring in' the chemistry of crystal defects atom-by-atom
The latest generation of scanning transmission electron microscopes equipped with high-efficiency energy-dispersive X-ray detectors are breaking new ground with respect to high-resolution elemental imaging of materials. In this issue, Paulauskas et al. [Acta Cryst. (2014), A70, 524531] demonstrate impressive results when applying this technique to improve understanding of CdTe dislocation struc...
New Insights into the Mechanisms Controlling the Rate of Crystal Growth
Our understanding of the fundamental mechanisms controlling the rate of crystal growth is largely based on the groundbreaking works done in the first half of the 20th century. There are however still aspects of crystal growth that are not satisfactorily explained with the present state-of-the-art models. One is the effect of solution stoichiometry on the crystal growth rate of ionic compounds, ...