An anti-freezing and moisturizing conductive hydrogel, capable of harvesting energy from moisture, was developed by incorporating tannic acid and carbon nanotubes into polyvinyl alcohol containing a water–glycerol dispersion.

Hexanitrohexaazaisowurtzitane (CL-20) has a high detonation velocity and pressure, but its sensitivity is also high, which somewhat limits its applications. Therefore, it is important to understand the mechanism and characteristics of thermal decomposition of CL-20. In this study, a ε-CL-20 supercell was constructed and ReaxFF-lg reactive molecular dynamics simulations were performed to investigate thermal decomposition of ε-CL-20 at various temperatures (2000, 2500, 2750, 3000, 3250, and 3500 K). The mechanism of thermal decomposition of CL-20 was analyzed from the aspects of potential energy evolution, the primary reactions, and the intermediate and final product species. The effect of temperature on thermal decomposition of CL-20 is also discussed. The initial reaction path of thermal decomposition of CL-20 is N-NO cleavage to form NO, followed by C-N cleavage, leading to the destruction of the cage structure. A small number of clusters appear in the early reactions and disappear at the end of the reactions. The initial reaction path of CL-20 decomposition is the same at different temperatures. However, as the temperature increases, the decomposition rate of CL-20 increases and the cage structure is destroyed earlier. The temperature greatly affects the rate constants of HO and N, but it has little effect on the rate constants of CO and H.

Cellulose nanopaper (CNP) was successfully demonstrated for enhanced efficiency and effectively wide-angle light capturing of organic solar cells (OSCs).

The explosive detonation reaction occurs when explosives are compressed by different shock strengths, and the degree of compression affects the chemical reaction of the detonation process. The thermal decomposition mechanism of explosives under different compression densities has thus attracted significant research interest, and a better understanding of this mechanism would be helpful for determining the mechanism of the detonation reaction of explosives. In this study, a ε-CL-20 supercell was constructed, and the thermal decomposition was calculated at different compression densities and temperatures using molecular dynamics simulations based on the ReaxFF-lg reactive force field. We analyzed the effect of density on the main elementary reaction, which consists of the initial reaction and the formation of final products. In addition, we studied the effect of density on the generation of clusters and the reaction kinetics of the thermal decomposition. The results indicate that the initial reaction pathway of the CL-20 molecule is the cleavage of the N-NO2 bond at different densities and that the frequency of N-NO2 bond breakage decreases at high density. As the density increases, clusters easily form and are resistant to decomposition at the later stage of thermal decomposition, which eventually leads to a decrease in the number of final products. Increasing the initial density of CL-20 significantly increases the reaction rate of the initial decomposition but hardly changes the activation energy of the decomposition.

Novel host−guest/multicomponent energetic materials can be obtained by embedding hydrogen-or nitrogen-containing oxidizing small molecules between the molecules of high-energy explosives, which can improve their explosive energy. To better understand the mechanism of oxidizing small molecules in the reaction and improve the energy, ReaxFF-lg reactive molecular dynamics simulations were performed to investigate the thermal decomposition reaction at different temperatures of the CL-20/H 2 O 2 solvate formed by embedding H 2 O 2 in the cavity of CL-20. We propose an analytical method to investigate the mechanism of H 2 O 2 in the CL-20 reaction by tracing the interactions between the H and O atoms of H 2 O 2 and the C, H, N, and O atoms of CL-20. During thermal decomposition of CL-20/H 2 O 2 , CL-20 and H 2 O 2 first separately decompose, and then, the decomposition products react. The H atoms, O atoms, and hydroxyl (HO) groups generated by H 2 O 2 decomposition connect with the O atoms of nitro groups, leading to N−O bond cleavage. The O atoms generated by H 2 O 2 decomposition connect with C atoms, leading to C−N bond cleavage, which catalyzes destruction of the CL-20 cage structure and increases the CL-20 decomposition rate. Eventually, the H and O atoms of H 2 O 2 mainly bond to the O and C atoms of CL-20, respectively, which causes generation of greater amounts of H 2 O and CO 2 and increases the heat released. These mechanisms increase the detonation velocity and pressure of explosives. The proposed analytical method can be used to investigate the reaction mechanisms of other host−guest/multicomponent energetic materials.

The research on organic solar cells (OSCs) has made an immense progress over the last one decade because OSCs possess multiple advantages, such as light-weight, efficient, economical and large-area fabrication. [1][2][3] To date, the power conversion efficiency (PCE) at the laboratory scale has reached up to ≈16% by employing novel interfacial and photoactive materials. [4] Prior to the importance of photoactive layer, interfacial layer also plays a vital role to fabricate high-performance OSC by reducing the energy barrier at the interface and improving charge transfer. [5,6] However, it is usually impossible for the conventional single interlayer materials to satisfy all the requirements. In this regard, it is highly desirable to develop novel interfacial materials with suitable modification for highly efficient OSCs.To develop effective cathode interfacial materials, interface barrier should be minimized with improved electron mobility. Generally, interface barrier originates directly from the mismatch of the energy levels between the active layer and electrodes. Therefore, the key is to design suitable interfacial materials which can significantly reduce the interface barrier between the electrodes and active layer. In the past decades, numerous attempts have been made and significant progresses have been achieved for the cathode interface modification of OSCs. For example, few metallic salts, including LiF, CsF, and Cs 2 CO 3 , [7][8][9] have been integrated into OSCs to modify the interface and the devices exhibited enhanced efficiencies. However, the electron transfer ability of these metallic salts is low and these layers are thickness sensitive (<1 nm), which restrict their application on large scale. In this regard, some organic materials are also introduced for the interface modification of OSCs. Generally, organic materials are synthesized easily with high electron mobility and tunable bandgap energy. Some of them (poly [(9,9-bis(3′-(N,N-dimethylamino)propyl)-2,7-fluorene)-alt-2,7-(9,9-dioctyfluorene)], polyethylenimine, and polyethylenimine ethoxylated (PEIE)) were found to be effective interface modifiers with matched performance of these devices, compared to the devices using conventional interlayer materials (Ca/Mg). [10,11] However, OSC devices. However, the limited resources, high-cost, and non-ecofriendly nature of petrochemical-based interface materials restrict their commercial applications. Here, a facile and effective approach to prepare cellulose and its derivatives as a cathode interface layer for OSCs with enhanced performance from rice straw of agroforestry residues is demonstrated. By employing this carboxymethyl cellulose sodium (CMC) into OSCs, a highly efficient inverted OSC is constructed, and a power conversion efficiency (PCE) of 12.01% is realized using poly[(2,6-(4,8-bis(5-(2-ethylhexyl)-thiophen-2-yl)-benzo[1,2-b:4,5-b′] dithiophene))-alt-(5,5-(1′,3′-di-2thienyl-5′,7-bis(2-ethylhexyl)benzo[1′,2′-c: 4′,5′-c′]dithiophene-4,8-dione): 3,9-bis(2-methylene -((3-(1, 1-dicyanomethylen...

The physiological functions of macrophage, which plays a central role in the pathogenesis of tuberculosis, depend on its redox state. System xc-, a cystine-glutamate transporter, which consists of xCT and CD98, influences many ROS-dependent pathways by regulating the production of the antioxidant glutathione. xCT's ability to alter this critical host redox balance by increasing the glutathione synthesis aspect of phagocyte physiology suggested that it might influence tuberculosis pathogenesis. In this study, we found that the xCT expression was increased in peripheral blood monocyte of active tuberculosis. xCT expression in macrophage was induced by Mycobacterium tuberculosis (Mtb) through TLR2/Akt- and p38-dependent signaling pathway. Importantly, xCT deficiency conferred protection against tuberculosis, as xCT knock out mice displayed increased Mtb load and reduced pulmonary pathology in lung compared to wild type mice. xCT disruption enhanced the mycobateriacidal activity of macrophage through increasing the mycothiol oxidation. Importantly, chemical inhibition of xCT with sulfasalazine, a specific xCT inhibitor that is already approved by the FDA for treatment of inflammatory bowel disease, produces similar protective effects in vivo and in vitro, indicating xCT might be a novel and useful target for host-directed TB treatment strategy.

2,2′,4,4′,6,6′-Hexanitrostilbene (HNS) is an explosive with increased heat resistance, and its mechanism of thermal decomposition is of interest. In this paper, the decomposition processes of HNS at various temperatures (2500, 2750, 3000, 3250, and 3500 K) are calculated by large-scale reactive molecular dynamics simulations. The initial reactions and the evolution of clusters (whose molecular weight is larger than HNS) are analyzed. The reaction kinetics parameters are fitted. The results show that the main initial decomposition mechanisms of HNS are C–NO2 bond dissociation and nitro-nitrite (NO2–ONO) isomerization. During decomposition, O atoms are less likely to be released from the cluster than H and N atoms. Low temperatures tend to produce larger clusters, and clusters at higher temperatures tend to decompose. The thermal decomposition of HNS is a combination of single-molecule and bimolecular decomposition mechanisms. The dimerization reaction is clearly weakened, and the C–N bond cleavage is still the main initial reaction path with increase in temperature. Temperature has a great influence on the structure of the clusters. Single-step kinetics is a good approximation for the thermal decomposition of HNS.