Explosive chemistry: Simulating the chemistry of energetic materials at extreme conditions

In this article, we review recent atomistic computational techniques to study the electronic structure aspects and chemistry of energetic materials at high-pressure and/or high temperature. While several mechanisms have been proposed for the initial events of energetic materials at high-pressure, we explore the validity of a proposed shear-induced local metallization via molecular bond bending in the insensitive explosive TATB. We study the effect of high-stress (both uniform and uniaxial) on the electronic energy band-gap and the first chemical event of a prototypical energetic material, that of nitromethane. We also determine chemical reactions rate laws and decomposition mechanisms from a quantum-based molecular dynamics simulation of HMX, a widely used explosive material, at conditions of high density and temperature similar to that encounter under detonation. Finally, we review a new multi-scale computational tool recently developed to model the shock-induced chemistry of energetic materials at the atomistic level, and report its applicability to shocked solid nitromethane. This revised version was published online in June 2006 with corrections to the Cover Date.     

Spectroscopic investigation of Nd ion in LiNbO3, MgO:LiNbO3 and LiTaO3 single crystals relevant for laser applications

The polarized absorption and luminescence properties of Nd³⁺ doped isostructural LiNbO₃, MgO:LiNbO₃ and LiTaO₃ nonlinear bulk single crystals are reported. Pump-probe experiments associated with the Judd-Ofelt approach are used to estimate two types of room temperature cross sections: polarized emission cross sections of the dominant ⁴F_3/2 → ⁴I_1//2 transition near 1085 and 1093 nm and polarized excited-state absorption cross sections in the same spectral domain and in the green spectral range corresponding to self frequency doubling. Self frequency-doubling results are also given in Nd:LiNbO₃ and Nd:MgO:LiNbO₃ versus sample temperature.     

Optical limiting in hydrogenated amorphous silicon-selenium thin films

Hydrogenated amorphous silicon-selenium alloy thin films grown by capacitively coupled radio-frequency glow-discharge are investigated. Nonlinear absorptive effects are evaluated with the help of open aperture z-scan technique in the 525 to 580 nm spectral range. The nonlinear absorption coefficient is found to be very large and reaching the value of 5.14 × 10^− 3 cm/W at 525 nm. The origin of the optical nonlinearities is studied and found to be due mainly to two photon absorption in the case of pulsed excitation, whereas thermal effects are thought to be dominant when the sample is excited with a continuous wave laser. Optical limiting potentialities of the thin film are experimentally observed and their thresholds are found to be very low.     

Fabrication of Worm-Like Mesoporous Silica Monoliths as an Efficient Sorbent for Thorium Ions from Nitrate Media

Radiochemistry - Mesostructured silica monoliths were synthesized using a simple reproducible strategy of an instant direct templating with nonionic Brij-35 copolymer surfactant and C12 alkane...     

Orthorhombic (LiNbGeO5): efficient stimulated Raman scattering and tunable near-infrared laser emission from chromium doping

The structural, optical, spectroscopic, and laser properties of pure and chromium-doped lithium–niobium germanate (LiNbGeO₅) single crystals are discussed in this paper. Efficient stimulated Raman scattering (SRS), investigated with the one-micron fundamental and second harmonic wave of a picosecond Nd³⁺:Y₃Al₅O₁₂ laser, reveals the potential of this new cubic non-linear susceptible (χ⁽³⁾) optical material for realizing effective solid state Raman shifters. The data are analyzed and compared with spectroscopic data from spontaneous Raman scattering. Pulsed tunable laser action of chromium-doped LiNbGeO₅ crystals was demonstrated in the spectral range between 1.3 and 1.52 μm at cryogenic temperature and around 1.4 μm at room temperature. Due to its excellent crystalline and optical properties, LiNbGeO₅ is a promising material for tunable near-infrared lasers with integrated frequency converters.     

Platinum degradation mechanisms in proton exchange membrane fuel cell (PEMFC) system: A review

Proton Exchange Membrane Fuel Cells (PEMFCs) have the perspective to intensely decrease global emission through environmentally-friendly potential. This review paper summarizes the degradation of platinum catalyst layer that has become a significant issue in the improvement of PEMFCs. The review intends to categorise and provide a clear understanding between disintegration and agglomerate that occurs during platinum degradation. In each process, different degradation mechanisms and their migration processes are presented. The improvement in platinum degradation as a function of increasing the performance of PEMFC is established. Prospects for addressing platinum degradation through the exploration of further experimental and numerical research are recommended. Lastly, this paper through recommendation attempts to prevent platinum degradation and reduces high costs associated with the replacement of catalysts in the PEMFCs.     

Fluorescence and nonlinear optical properties of non-aggregating hexadeca-substituted phthalocyanine

Highly non-aggregating hexadeca-substituted phthalocyanine (Pc) complexes were prepared and their fluorescence and nonlinear optical properties were studied. Three visible fluorescence bands were observed when the Pc complexes were excited at 355 nm and found to be concentration dependent. They are attributed to the optical transitions S₂ → S₀ at 415 nm, T₂ → T₁ at 630 nm, and S₂ → S₁ at 755 nm. Nonlinear absorptive and refractive effects were measured with the help of Z-scan technique. Saturation absorption was observed at 632.8 nm where the nonlinear absorption coefficient is found to be very large (β = −2.8 × 10⁻² cm/W) and the refractive nonlinear coefficient γ = −9.5 × 10⁻¹¹ cm²/W. In the transparency domain at 532 nm, reverse absorption saturation is observed and β and γ are found to be 17.5 and 15.5 times smaller, respectively. Optical limiting performances are measured in the absorption and transparency domains. Purely refractive-based optical limiting at 632.8 nm is found to have a threshold of 0.16 kW/cm², lower than the reverse absorption saturation and refractive-based optical limiting of 0.90 kW/cm² at 532 nm.     

Breast Cancer Detection in Saudi Arabian Women Using Hybrid Machine Learning on Mammographic Images

Breast cancer (BC) is the most common cause of women’s deaths worldwide. The mammography technique is the most important modality for the detection of BC. To detect abnormalities in mammographic images, the Breast Imaging Reporting and Data System (BI-RADs) is used as a baseline. The correct allocation of BI-RADs categories for mammographic images is always an interesting task, even for specialists. In this work, to detect and classify the mammogram images in BI-RADs, a novel hybrid model is presented using a convolutional neural network (CNN) with the integration of a support vector machine (SVM). The dataset used in this research was collected from different hospitals in the Qassim health cluster of Saudi Arabia. The collection of all categories of BI-RADs is one of the major contributions of this paper. Another significant contribution is the development of a hybrid approach through the integration of CNN and SVM. The proposed hybrid approach uses three CNN models to obtain ensemble CNN model results. This ensemble model saves the values to integrate them with SVM. The proposed system achieved a classification accuracy, sensitivity, specificity, precision, and F1-score of 93.6%, 94.8%, 96.9%, 96.6%, and 95.7%, respectively. The proposed model achieved better performance compared to previously available methods.