Negative thermal expansion in NbF_3 and NbOF_2:A comparative theoretical study

Thermal expansion control is always an obstructive factor and challenging in high precision engineering field. Here,the negative thermal expansion of Nb F_3 and Nb OF_2 was predicted by first-principles calculation with density functional theory and the quasi-harmonic approximation(QHA). We studied the total charge density, thermal vibration, and lattice dynamic to investigate the thermal expansion mechanism. We found that the presence of O induced the relatively strong covalent bond in Nb OF_2, thus weakening the transverse vibration of F and O in Nb OF_2, compared with the case of Nb F_3.In this study, we proposed a way to tailor negative thermal expansion of metal fluorides by introducing the oxygen atoms.The present work not only predicts two NTE compounds, but also provides an insight on thermal expansion control by designing chemical bond type.     

Solution combustion synthesis,energy and environment: Best parameters for better materials

Solution combustion synthesis (SCS) is a worldwide used methodology for the preparation of inorganic ceramic and composite materials with controlled properties for a wide number of applications, from catalysis to photocatalysis and electrocatalysis, from heavy metal removal to sensoristics and electronics. The high versatility and efficiency of this technique have led to the introduction of many variants, which allowed important optimization to the prepared materials. Moreover, its ecofriendly nature encouraged further studies about the use of sustainable precursors for the preparation of nanomaterials for energy and environment, according to the concept of circular economy. On the other hand, the large variety of expressions to define SCS and the often-contradictory definitions of the SCS parameters witnessed a scarce consciousness of the potentiality of this methodology. In this review article, the most important findings about SCS and the selection criteria for its main parameters are critically reviewed, in order to give useful guidelines to those scientists who want to use this methodology for preparing materials with improved or new functional properties. This review aims as well (i) to bring more clarity in the SCS terminology (ii) to increase the awareness of the SCS as a convenient tool for the synthesis of materials and (iii) to propose a new perspective in the SCS, with special attention to the use of ecofriendly procedures. Part of the review is also dedicated to precautions and limitations of this powerful methodology.     

Electronic and ligating properties of carbocyclic carbenes: A theoretical investigation

Carbocyclic carbenes (CCCs) are a class of nucleophilic carbenes which are very similar to N-heterocyclic carbenes (NHCs) in terms of their reactivity, but they do not contain a stabilizing heteroatom in their cyclic ring system. In this study, 17 representative known CCCs and 34 newly designed CCCs are evaluated using quantum chemical methods, and the results are compared in terms of their stability, nucleophilicity, and proton affinity (PA) parameters. The results are divided on the basis of ring size of the known and reported CCCs. The stability, nucleophilicity, PA, complexation energy, and bond strength–related parameters were estimated using M06/6-311++G(d,p) method. The results indicated that the CCCs known in the literature are strong σ-electron donating species and have considerable π-accepting properties. This study led to the design and identification of a few new CCCs with dimethylamine and diaminomethynyl substituents which can be singlet stable and are substantially nucleophilic. © 2018 Wiley Periodicals, Inc.     

New lower bounds on 2-spontaneous emission error designs

The combinatorial object named $t$-spontaneous emission error design ($t$-SEED) was proposed by Beth et al. in 2003 in order to correct errors caused by quantum jumps. The newly rising category of $t$-SEEDs has been studied extensively in recent years. Especially, the maximal possible dimensions for 2-SEEDs with block size 3 were determined completely; lower bounds on 2-SEEDs were established by applying affine groups. In this paper we utilize the action of twisted affine groups on finite fields and obtain new lower bounds on the dimensions of 2-$(q^2,k;m)$ SEEDs, some of which outperform the known ones.     

Enhanced oral bioavailability through nanotechnology in Saudi Arabia: A meta-analysis

Oral administration represents the most suitable mean among different means of administering drugs because it ensures high compliance by patients. Nevertheless, the lacking aqueoussolubility, as well as, inadequate metabolic/enzymatic stability of medicines are leading obstacles to successful drug administration by oral route. Among different systems, drug administration systems based on nanotechnology have the potential to surmount the problems associated with oral drug administration. Drug delivery systems based on nanotechnology offer an alternative to deliver antihypertensive agents with enhanced therapeutic effect and bioavailability. In this study, meta-analysis was utilized in combining data relating to oral bioavailability (area under plasma concentration time curve, AUC) enhancement through nanotechnology from multiple studies. Twenty-one studies of the total 37articles included in this study were from the kingdom of Saudi Arabia and were included in a specific meta-analysis. From the analysis conducted, the overall enhancement power of the nanotechnology based formulations on drug bioavailability was found to be 7.94% (95 %CI [5.809, 10.064]). Haven utilized comprehensive and recent data of the confirmed the enhancement of bioavailability using nanotechnology which for this study was grouped into five: solid lipid nanoparticles; polymer based nanoparticles; SNEEDS/Nanoemulsion; liposomes/proliposomes and; nanostructured lipid carriers. Furthermore, the meta-analysis, provided evidence of insignificant differences between APG Bio-SNEDDS and its free drug suspension (Apeginin, APG), though with relative bioavailabiilty of 1.91. Notwithstanding most of the treatment showed a substantial relative bioavailability.     

Tuning Emission Wavelength of Polymorphous Crystal via Controllable Alkyl Chain Stacking and Its Vapor- and Thermo-Responsive Fluorescence

Tuning fluorescence colour of solid-state materials has become a topic of increasing interest for both fundamental mechanism study and practical applications such as sensors, optical recording and security printing. In this work, a fluorescent colour tuneable molecule BA-C16 is rationally designed and facilely synthesized by attaching flexible long alkyl chains to 2-hydroxybenzophenone azine ( BA ), which shows both aggregation-induced emission (AIE) and excited-state intramolecular proton transfer (ESIPT) characteristics. Compared to BA , the simple introduction of long alkyl chains in BA-C16 leads to an emission wavelength redshift from 542 to 558 nm. This strategy of extending emission wavelength is rarely reported, and is ascribed to the enlarged through-space π-conjugation between interplanar molecules in the aggregate of BA-C16 . Three crystals of BA-C16 are obtained with green, yellowish green and yellow emission. According to characterization by X-ray crystallography, X-ray powder diffraction and differential scanning calorimetry, alkyl chains play an important role in inducing different stacking modes of the three crystals, which further leads to polymorph-dependent fluorescence colour. BA-C16 exhibits tuneable solid-state fluorescence upon vapor fumigation, or annealing based on a transition between a “near-monomer” crystalline state and a “dimer” crystalline state. BA-C16 is further applied for rewritable fluorescence printing tuned by vapor- and thermal-treatment.     

Synthesis and Characterization of Liquid-Crystalline Tetraoxapentacene Derivatives Exhibiting Aggregation-Induced Emission

A series of new tetrakis(dialkoxyphenyl) dicyanotetraoxapentacene derivatives ( 1 a – c ) were prepared by reaction of the appropriate terphenyl diols with tetrafluoroterephthalonitrile in good yields. Compounds 1 b and 1 c , which bear hexyloxy and decyloxy side chains, exhibited columnar hexagonal mesophases, as shown by polarized optical microscopy, variable-temperature powder X-ray diffraction, and differential scanning calorimetry. Single-crystal X-ray diffraction of methoxy-substituted 1 a revealed that the dicyanotetraoxapentacene core is highly planar, consistent with the notion that these molecules are able to stack in columnar mesophases. A detailed photophysical characterization showed that these compounds exhibit aggregation-induced emission in solution, emission in nonpolar solvents, weak emission in polar solvents, and strong emission in the solid state both as powder and in thin films. These observations are consistent with a weakly emissive charge-transfer state in polar solvents and a more highly emissive locally excited state in nonpolar solvents.     

Loading rate and confining pressure effect on dilatancy,acoustic emission,and failure characteristics of fissured rock with two pre-existing flaws

Investigating the dilatancy, acoustic emission and failure characteristics of fissured rock are significant to ensure their geotechnical stability. In this paper, the uniaxial and triaxial compression experiments with AE monitoring under different loading rates were carried out on fissured rock specimens with the same geometrical distribution of two pre-existing flaws. The dilatancy and AE activity of these specimens were discussed, and the effects of the confining pressure and loading rate on the mechanical parameters and failure characteristics were analyzed. The results show that the exponential strength criterion is more suitable than the Mohr–Coulomb strength criterion to characterize the strength characteristics of fissured rock. The crack evolution and failure characteristics of fissured rock specimens are more complicated than those of intact rock specimens. The failure characteristics of the fissured rock follow the tensile shear coalescence model, crack branching occurs with increasing the loading rate, and the multi-section coalescence model is verified with increasing the confining pressure. The phenomena of stress drop and yield platform usually occur after the dilatancy onset, the specimen does not fail instantaneously, and the propagation and coalescence of cracks cause a sharp increase in the AE signals, circumferential strain, and volumetric strain.