For many applications ranging from catalysis to sensors to energetic materials, it is desirable to produce intimate mixtures of nanoparticles. For instance, to improve the reaction rates of energetic materials, the oxidizing agent and the fuel need to be mixed as intimately as possible, ideally at the nanoscopic level. In this context, the acidity of a hydrated CuCl(2) solution reacting toward a network of CuO nanoparticles (a good oxidant) is used to induce one-pot cogelation of a nanostructured network of a resorcinol-formaldehyde resin (RF, the fuel). The resulting wet gels are dried to aerogels, and upon pyrolysis under Ar, the interpenetrating CuO/RF network undergoes a smelting reaction toward metallic Cu. Upon ignition in the open air, pure RF aerogels do not burn, while CuO/RF composites, even with substoichiometric CuO, sustain combustion, burning completely leaving only a solid residue of CuO whose role then has been that of a redox mediator through the smelting reaction.
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http://dx.doi.org/10.1021/ja809746t | DOI Listing |
Unlabelled: Cytoplasmic proteins must recruit to membranes to function in processes such as endocytosis and cell division. Many of these proteins recognize not only the chemical structure of the membrane lipids, but the curvature of the surface, binding more strongly to more highly curved surfaces, or 'curvature sensing'. Curvature sensing by amphipathic helices is known to vary with membrane bending rigidity, but changes to lipid composition can simultaneously alter membrane thickness, spontaneous curvature, and leaflet symmetry, thus far preventing a systematic characterization of lipid composition on such curvature sensing through either experiment or simulation.
View Article and Find Full Text PDFJ Mol Model
January 2025
Department of Chemistry, Military Institute of Engineering, Praça General Tibúrcio 80, Rio de Janeiro, Brazil.
Context: Nitrocellulose, widely used in energetic materials, is prone to thermal and chemical degradation, compromising safety and performance. Stabilizers are molecules used in the composition of nitrocellulose-based propellants to inhibit the autocatalytic degradation process that produces nitrous gases and free nitric acids. Curcumin, (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione, known for its antioxidant properties and a potential green stabilizer, was investigated using Density Functional Theory (DFT) focusing on its interaction with nitrogen dioxide.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
School of Physics and Electronic Technology, Liaoning Normoal University, Dalian 116081, People's Republic of China.
Photolysis of energetic materials offers safer and more controllable advantages compared to traditional ignition methods. Tracking the group and electron dynamics during the photolysis of energetic materials is currently a hot and challenging topic. In this work, we used a time-dependent density functional theory (TDDFT) to study the high-order Harmonic generation (HHG) dynamics induced by strong laser interaction with an isolated CHNO molecule with varying C-N bond lengths.
View Article and Find Full Text PDFSmall
January 2025
Jiangsu Key Laboratory of New Power Batteries, Jiangsu Collaborative Innovation Centre of Biomedical Functional Materials, School of Chemistry and Materials Science, Nanjing Normal University, Nanjing, 210023, P. R. China.
Electrochemical reduction of CO is an efficient strategy for CO utilization under mild conditions. Tin (Sn) single-atom catalysts (SACs) are promising candidates due to their controllable CO/formate generation via asymmetric coordination engineering. Nevertheless, the factors that govern the selectivity remain unclear.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya, (A Central University), Sagar, India.
We report a direct application of the molecular tailoring approach-based (MTA-based) method to calculate the individual hydrogen bond (HB) energy in molecular crystal. For this purpose, molecular crystals of nitromalonamide (NMA) and salicylic acid (SA) were taken as test cases. Notably, doing a correlated computation using a large molecular crystal structure is difficult.
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