[Ag(1-APZ-5-HCA)(ClO₄)₂]_n (ECPs-1) has a dual structure of ionic salt and coordination compounds. It also has the advantages of high ClO₄⁻ content and oxygen balance, acceptable mechanical stimulation and excellent explosion performance.

To tackle the degradation of sealing performance in nitrile butadiene rubber (NBR) seals due to material aging during long-term service, this study integrates experimental and molecular simulation methods to elucidate the aging mechanism. Experimental results reveal that the contents of C=C and C=O functional groups significantly decrease during aging, accompanied by enhanced hydrophobicity and increased crosslink density of NBR, indicating that crosslinking reactions dominate the aging process with the participation of C=C and C=O groups. Quantum mechanics (QM) and molecular dynamics (MD) simulations further demonstrate that α-H, C=C, and C≡N groups are preferentially oxidized due to their low bond energies. The oxidation of NBR generates unstable epoxy intermediates, which undergo chain scission to form ketones, aldehydes, and ultimately crosslinked structures. Using a multi-dimensional evaluation system based on bond dissociation energy (BDE), solubility parameter (Δδ), and migration coefficient (MSD), four antioxidants (4010NA, 4010, MC, and BHT) were screened. BHT emerges as the optimal choice, exhibiting superior free radical scavenging ability (BDE = 346.3 kJ/mol), good matrix compatibility (Δδ = 2.95), and anti-migration properties. The MD-based screening method established herein provides a theoretical basis for designing antioxidant systems in high-performance rubber materials, facilitating the development of advanced rubber products.

Water molecules adsorb on the surface of PuO₂ in molecular, dissociated, or mixed states, and intermolecular hydrogen bonds play an important role in surface behavior.

The cocrystallization strategy is considered to be an effective means to adjust the properties of explosives. Nevertheless, the underlying mechanism of the effect of the special cocrystal structure on the decomposition process is not clear enough. The present work compares the response processes of a CL-20/TNT cocrystal structure and an amorphous structure under shock waves with different velocities. The thermodynamic evolution, reactant decay, product formation, main initial reactions and cluster evolution are analyzed. As a result, we find that the amorphous structure is easier to compress than the cocrystal structure, achieving higher stress and temperature. These thermodynamic parameters have a strong correlation. For the amorphous structure, the chemical reaction of the system is more intense, the reactants decay faster, the products are more abundant, and the intermediate products can complete the transformation to stable products earlier. Furthermore, NO₂ is the most important intermediate product, and its quantitative change can directly reflect the reaction process. The amorphous structure is more prone to decomposition reaction, and the cocrystal structure is more prone to polymerization reaction. The cluster size in the amorphous structure is smaller and more conducive to decomposition.

Based on density functional theory, a first-principles study of the adsorption behavior of hydrogen atoms on the PuO₂(111) surface is carried out in this work. Models for three different surface morphologies of PuO₂(111) are established. It is found that the surface with the outermost oxygen atom (sub outer Pu atom) morphology has the best stability. Based on this model, the adsorption energy, bader charge, and electronic density of the states of a hydrogen atom at different adsorption sites are calculated. Finally, we analyzed the process of hydrogen dissociation into hydrogen atoms on the surface using the cNEB method. The results indicate that the top position of the outermost oxygen atom and the bridge position of the second outermost plutonium atom are relatively stable adsorption configurations, where hydrogen atoms lose electrons and release heat, forming O-H bonds with oxygen atoms. The density of states of O-p orbital electrons will undergo significant changes, reflecting the hybridization of O-p and H-s orbital electrons, forming a stable bonding effect. The dissociation of hydrogen molecules into two hydrogen atoms adsorbed on the top of oxygen atoms requires crossing an energy barrier of 1.06 eV. The decrease in total energy indicates that hydrogen tends to exist on the PuO₂(111) surface in a hydrogen atom state. The research results lay the foundation for theoretically exploring the hydrogenation corrosion mechanism of the PuO₂(111) surface, providing theoretical support for exploring the corrosion aging of plutonium oxide, predicting the material properties of plutonium oxide under extreme and special environments.

Using the molecular dynamics method based on the ReaxFF force field and combining it with the multi-scale shock technique, the physical and chemical change processes of CL-20/TNT co-crystals under shock loading were studied. Shock waves with velocities of 7, 8, 9 km s⁻¹ were applied to CL-20/TNT co-crystals along the X, Y, and Z directions. The anisotropy brought by the co-crystal structure was analyzed. The results show that the temperature, stress, volume compressibility, decomposition rate, products, and the cluster of CL-20/TNT are strongly related to the direction of shock waves. With the same velocity, the shock wave along the Y direction can make the system more compressed, to obtain higher temperature and greater stress. When the velocities of shock waves are 7 km s⁻¹ and 8 km s⁻¹, systems with a higher degree of compression have a higher degree of chemical reaction, the reactants decompose faster, and richer products are generated. When the shock wave velocity is 9 km s⁻¹, the chemical reactions are more intense, and the differences between reactants and products due to anisotropy are small. The amounts, compositions, sizes, and mass ratios of the cluster are strongly anisotropic due to the special layered structure of the energetic co-crystal, and the evolutionary processes are closely related to the chemical reaction process. The research in this paper can provide certain support for the understanding of the shock response process of energetic co-crystals.