Reorganization of structural brain networks in Parkinson's disease with postural instability/gait difficulty.

The Postural Instability/Gait Difficulty (PIGD) subtype of Parkinson's disease (PD) has a faster disease progression, a higher risk of cognitive and motor decline, yet the alterations of structural topological organization remain unknown. Diffusion Tensor Imaging (DTI) and 3D-TI scanning were conducted on 31 PD patients with PIGD (PD-PIGD), 30 PD patients without PIGD (PD-non-PIGD) and 35 Healthy Controls (HCs). Structural networks were constructed using DTI brain white matter fiber tractography. A graph theory approach was applied to characterize the topological properties of complex structural networks, and the relationships between significantly different network metrics and motor deficits were analyzed within the PD-PIGD group. PD-PIGD patients exhibited increased shortest path length compared with PD-non-PIGD and HCs (P < 0.05, respectively). Additionally, PD-PIGD patients exhibited decreased nodal properties, mainly in the cerebellar vermis, prefrontal cortex, paracentral lobule, and visual regions. Notably, the degree centrality of the cerebellar vermis was negatively correlated with the PIGD score (r = -0.390; P = 0.030) and Unified Parkinson's Disease Rating Scale Part III score (r = -0.436; P = 0.014) in PD-PIGD patients. Furthermore, network-based statistical analysis revealed decreased structural connectivity between the prefrontal lobe, putamen, supplementary motor area, insula, and cingulate gyrus in PD-PIGD patients. Our findings demonstrated that PD-PIGD patients existed abnormal structural connectomes in the cerebellar vermis, frontal-parietal cortex and visual regions. These topological differences can provide a topological perspective for understanding the potential pathophysiological mechanisms of PIGD in PD.

Modulate the Strong Exciton Effect by Na+ Coordination-Induced Trap States: Efficient Photocatalytic H2O2 Production.

Due to the strong Coulomb interaction, in most polymer photocatalysts, electron-hole pairs exist in the form of excitons rather than free charge carriers. The giant excitonic effect is a key obstacle to generating free charge carriers. Therefore, effectively regulating the exciton effect is the first step to achieving optimized carrier separation. Here, we used C-ring/g-C3N4 as the prototypical model system to design a photocatalyst with a Na-coordination-induced trap state. We demonstrate that the excitons can be effectively dissociated into charge carriers by combining with the trap state formed by Na doping sites. Encouragingly, signals from the dissociation of excitons into carriers were observed by ultrafast transient spectroscopy. Benefiting from the enhanced exciton dissociation, Na-C/CN displayed a H2O2 production rate of 17.4 mmol·L-1·h-1 with an apparent quantum efficiency up to 26.9% at 380 nm, which is much higher than many other g-C3N4-based photocatalysts. This work explains the effect of cation doping on the exciton-carrier behavior in polymers. Also, it provides a new way to regulate the exciton effect.

Simulation of thermal hazards risk in octogen based on non-isothermal DSC data.

To evaluate the possible thermal risks associated with the storage of octogen (HMX), non-isothermal differential scanning calorimetry (DSC) experiments were conducted in order to ascertain the kinetic model and parameters governing its thermal decomposition. DSC measurements indicate that HMX underwent a crystal transformation prior to thermal decomposition. A kinetic model for the autocatalytic thermal decomposition process was developed through the analysis of its primary exothermic peaks. Subsequently, numerical simulations were performed using the aforementioned kinetic model to assess the potential thermal explosion hazard of HMX under two distinct storage conditions. The comparison was made between the models of HMX autocatalytic decomposition temperature and thermal explosion critical temperature under two distinct storage conditions. The prediction of the influence of ambient temperature on the critical temperature of thermal explosion is conducted simultaneously. Finally, the thermal hazard parameters of HMX under different package quality are given.

Interfacial Chemical Bond Engineering in a Direct Z-Scheme g-C3N4/MoS2 Heterojunction.

The Z-scheme heterojunction shows great potential in photocatalysis due to its superior carrier separation efficiency and strong photoredox properties. However, how to regulate the charge separation at the nanometric interface of heterostructures still remains a challenge. Here, we take g-C3N4 and MoS2 as models and design the Mo-N chemical bond, which connects exactly the CB of MoS2 and VB of g-C3N4. Thus, the Mo-N bond could act as an atomic-level interfacial "bridge" that provides a direct migration path of charge carriers between g-C3N4 and MoS2. Experiments confirmed that the Mo-N bond and the internal electric field promote greatly the photogenerated carrier separation. The optimized photocatalyst exhibits a high hydrogen evolution rate that is about 19.6 times that of the pristine bulk C3N4. This study demonstrates the key role of an atomic-level interfacial chemical bond design in heterojunctions and provides a new idea for the design of efficient catalytic heterojunctions.

Coupling Effect of Non-Ignition Impact and Heat on the Decay of FOX-7.

Non-ignition impact and heat stimuli are the most common external stimuli loaded on energetic materials. Nevertheless, there is thereby an urgent need, but it is still a significant challenge to comprehend their coupling effects on the decay and safety mechanisms of energetic materials. Then, reactive molecular dynamics simulation was employed to mimic practical situations and reveal the impact heat coupling effect on the decay mechanism of FOX-7. The temperature and the degree of compression of the crystal caused by the impact are considered variables in the simulation. Both increasing the degree of compression and elevating the temperature promotes the decay of FOX-7. However, their underlying response mechanism is not the same. The acceleration of decomposition is due to the elevated potential energy of the FOX-7 molecules because of elevating the temperature. In addition to the elevated potential energy of the molecule, the main contribution to the decomposition from the compression is to change the decomposition path. The results of the analysis show that compression reduces the stability of the C=C bond, so that chemical reactions related to the double bond occur. In addition, interestingly, the compression along the c direction has an almost equal effect on the final product as the compression along the b direction. Finally, the decay reaction networks are proposed to provide insights into the decomposition mechanism on atomic level. All these findings are expected to pave a way to understand the underlying response mechanism for the FOX-7 against external stimuli.

Study on the Effect of NTO on the Performance of HMX-Based Aluminized Cast-PBX.

3-Nitro-1,2,4-triazol-5-one (NTO) is an explosive with broad application prospects. To study the effect of NTO content on the properties of HMX-based cast-PBX (polymer bonded explosive), five different HMX/NTO-based cast-PBXs were prepared and characterized by experiments and simulations. The results show that the addition of NTO is beneficial to reduce the mechanical sensitivity of cast-PBX, but will reduce the energy level of cast-PBX. We then found that with the increase in NTO content, cast-PBX showed a trend of first increasing and then decreasing in terms of mechanical properties, specific heat capacity (Cp) and thermal conductivity (λ). In addition, we found that the Gurney energy (Eg) of N30 is 2.31 kJ/g. Finally, the increase in NTO content greatly improves the thermal safety performance of the cast-PBXs, and numerical simulation of slow cook-off can be used as one reliable method to obtain the ignition location, ignition temperature and the transient temperature distribution.

The influence of temperature environmental on performance of HNIW/FOX-7 based PBXs.

During application, energetic materials may suffer different temperature environmental stimulation. In order to study the influence of temperature environmental on performance of HNIW/FOX-7 based PBXs, HNIW/FOX-7 based PBX modeling powders and PBX columns were treated by LT (low temperature), HT (high temperature), HLC (high-low temperature cycle) and HLS (high-low temperature shock). Then scanning electron microscope (SEM), infrared spectra (IR), X-ray diffraction (XRD) and differential scanning calorimetry (DSC) were used to study the variation of PBX modeling powders after LT, HT, HLC and HLS treatments; in addition, the mass, size and mechanical properties of PBX columns were characterized after different temperature adaptability treatments as well. The results indicate that the change ratios of mass and size of HNIW/FOX-7 based PBX columns are less than 1%, illustrating that mass and size of PBX columns are at acceptable level after different temperature adaptability treatments. The unevenness degree of the surface of PBX modeling powders followed the order of HLC > HT > LT > HLS, which agrees well with mass loss order. Moreover, IR and XRD results indicated that the molecular structure and crystal form of HNIW and FOX-7 did not change after different temperature adaptability treatments. Additionally, thermal stabilities of PBX modeling powders are decreased after different temperature adaptability treatments, among which HLS has the largest influence on HNIW/FOX-based PBX modeling powders. The compression strengths and elastic moduli of HNIW/FOX-based PBX columns are enhanced after different temperature adaptability treatments, among which the strength of PBX columns after HLC has the maximum increase, indicating that HLC has more significant effect on mechanical property.

Construction of a physically cross-linked carrageenan/chitosan/calcium ion double-network hydrogel for 3-Nitro-1, 2, 4-triazole-5-one removal.

3-Nitro-1, 2, 4-triazole-5-one (NTO) is an important insensitive explosive. The discharge of NTO wastewater not only pollutes the environment but also causes the economic loss of the valuable explosive. Currently, the NTO wastewater in industrial production is often treated with activated carbon adsorbents. There are no green, efficient and specific adsorption materials for the NTO treatment yet. In the present work, polymer materials suitable for NTO adsorption were screened by molecular dynamics simulation. With the optimized materials, a carrageenan/chitosan/calcium ion physically cross-linked double network hydrogel (KC/CTS/Ca2+ PCDNH) was successfully prepared by the semi-soluble-acidified sol-gel conversion method. The structure and NTO adsorption performance of the hydrogel were investigated by scanning electron microscopy (SEM), Fourier-transform infrared spectroscopy (FTIR), and X-ray photoelectron spectroscopy (XPS). The NTO adsorption kinetics, isotherm, and thermodynamics were further studied to understand the adsorption behavior and mechanism. In addition, the adsorbed NTO was successfully released and recovered by soaking the hydrogel in NaOH solution. Our work has provided an environmentally friendly and targeted preparation method of NTO adsorbent materials for NTO wastewater treatment.

A Mosaic Method for Side-Scan Sonar Strip Images Based on Curvelet Transform and Resolution Constraints.

Due to the complex marine environment, side-scan sonar signals are unstable, resulting in random non-rigid distortion in side-scan sonar strip images. To reduce the influence of resolution difference of common areas on strip image mosaicking, we proposed a mosaic method for side-scan sonar strip images based on curvelet transform and resolution constraints. First, image registration was carried out to eliminate dislocation and distortion of the strip images. Then, the resolution vector of the common area in two strip images were calculated, and a resolution model was created. Curvelet transform was then performed for the images, the resolution fusion rules were used for Coarse layer coefficients, and the maximum coefficient integration was applied to the Detail layer and Fine layer to calculate the fusion coefficients. Last, inverse Curvelet transform was carried out on the fusion coefficients to obtain images in the fusion area. The fusion images in multiple areas were then combined in the registered images to obtain the final image. The experiment results showed that the proposed method had better mosaicking performance than some conventional fusion algorithms.

Initial Decomposition Mechanism of 3-Nitro-1,2,4-triazol-5-one (NTO) under Shock Loading: ReaxFF Parameterization and Molecular Dynamic Study.

We report a reactive molecular dynamic (ReaxFF-MD) study using the newly parameterized ReaxFF-lg reactive force field to explore the initial decomposition mechanism of 3-Nitro-1,2,4-triazol-5-one (NTO) under shock loading (shock velocity >6 km/s). The new ReaxFF-lg parameters were trained from massive quantum mechanics data and experimental values, especially including the bond dissociation curves, valence angle bending curves, dihedral angle torsion curves, and unimolecular decomposition paths of 3-Nitro-1,2,4-triazol-5-one (NTO), 1,3,5-Trinitro-1,3,5-triazine (RDX), and 1,1-Diamino-2,2-dinitroethylene (FOX-7). The simulation results were obtained by analyzing the ReaxFF dynamic trajectories, which predicted the most frequent chain reactions that occurred before NTO decomposition was the unimolecular NTO merged into clusters ((C2H2O3N4)n). Then, the NTO dissociated from (C2H2O3N4)n and started to decompose. In addition, the paths of NO2 elimination and skeleton heterocycle cleavage were considered as the dominant initial decomposition mechanisms of NTO. A small amount of NTO dissociation was triggered by the intermolecular hydrogen transfer, instead of the intramolecular one. For α-NTO, the calculated equation of state was in excellent agreement with the experimental data. Moreover, the discontinuity slope of the shock-particle velocity equation was presented at a shock velocity of 4 km/s. However, the slope of the shock-particle velocity equation for ß-NTO showed no discontinuity in the shock wave velocity range of 3-11 km/s. These studies showed that MD by using a suitable ReaxFF-lg parameter set, could provided detailed atomistic information to explain the shock-induced complex reaction mechanisms of energetic materials. With the ReaxFF-MD coupling MSST method and a cheap computational cost, one could also obtain the deformation behaviors and equation of states for energetic materials under conditions of extreme pressure.

Transmucosal Delivery of Self-Assembling Photosensitizer-Nitazoxanide Nanocomplexes with Fluorinated Chitosan for Instillation-Based Photodynamic Therapy of Orthotopic Bladder Tumors.

Theoretically, on account of improved local bioavailability of photosensitizers and attenuated systemic phototoxicity, intravesical instillation-based photodynamic therapy (PDT) for bladder cancer (BCa) would demonstrate significant advantages in comparison with the intravenous route. Actually, the low transmucosal efficiency, hypoxia regulation deficiency, as well as the biosafety risks of intravesical drug agents all have greatly limited the clinical development of instillation-based PDT for BCa. Herein, based on our recent findings on bladder intravesical vectors and photodynamic treatment, we explore and find that the conventional antiparasitic agent nitazoxanide (NTZ) by mixing with chlorine e6 (Ce6) conjugated human serum albumin (HSA), HSA-Ce6, is capable of forming self-assembled HSA-Ce6/NTZ nanoparticles (NPs). Then, the HSA-Ce6/NTZ complexes further fabricate with fluorinated chitosan (FCS), the synthesized transmucosal carrier, to form a biocompatible nanoscale system HSA-Ce6/NTZ/FCS NPs, which exhibit remarkably improved transmucosal delivery and uptake capacities compared with HSA-Ce6/NTZ alone or non-fluorinated HSA-Ce6/NTZ/CS NPs. Meanwhile, due to the metabolic regulation of tumor cells by NTZ, the tumor hypoxia could be efficaciously ameliorated to further favor PDT. This work represents a new photosensitizer nanomedicine formulation for the perfection of PDT performance through the modulation of tumor hypoxia by clinically approved agents. Thus, intravesical instillation of HSA-Ce6/NTZ/FCS NPs with favorable biocompatibility, followed by cystoscope-mediated PDT, could achieve a dramatically improved therapeutic effect to ablate orthotopic bladder tumors.

Molecular design of energetic tetrazine-triazole derivatives.

Nitrogen-rich compounds are promising candidates for preparing high energetic density materials (HEDMs) and show the potential in the application of propellants, explosives, and pyrotechnics. Two kinds of typical nitrogen-rich compounds, such as tetrazine and triazole, have attracted the attentions in recent years owing to their high densities, good thermal stabilities, and excellent energetic performances. In this work, four series of innovative energetic compounds based on the conjugates of tetrazine and triazole bearing various substituents (-NH2, -NO2, and -NHNO2) were designed. The optimized structures, crystal densities, heats of formation (HOFs) in gas phase and in condensed phase, detonation properties, bond dissociation energies (BDEs), and impact sensitivity (h50) of these compounds were studied systematically via density functional theory (DFT) method. The detonation velocities of four series of compounds are in the range between 7.03 and 8.59 km s-1 and their detonation pressures are in the range between 20.6 and 33.1 GPa. Results indicated that the linkage of -N=N- bond contributed significantly to HOFs and energy density of the energetic molecules, and 1,2,3-triazole showed better performances than 1,2,4-triazole slightly. As for the same series compounds with different substituents, the compounds with -NHNO2 possessed the highest HOFs (such as A6, B6, C6, D6). In terms of the energetic properties (D and P), four compounds (A7, B7, C7, and D7) exhibited the comparable performance with the widely used hexa-hydro-1,3,5-trinitro-1,3,5-triazine (RDX) and in the meanwhile displayed superior thermal stability and sensitivity to RDX, which indicated their potential application in the insensitive energetic materials.

Strategies to Get Drugs across Bladder Penetrating Barriers for Improving Bladder Cancer Therapy.

Bladder cancer is a significant public health concern and social burden due to its high recurrence risk. Intravesical drug instillation is the primary therapy for bladder cancer to prevent recurrence. However, the intravesical drug therapeutic effect is limited by bladder penetrating barriers. The inadequate intravesical treatment might cause the low drug concentration in lesions, resulting in a high recurrence/progression rate of bladder cancer. Many strategies to get drugs across bladder penetrating barriers have been developed to improve intravesical treatment, including physical and chemical methods. This review summarizes the classical and updated literature and presents insights into great therapeutic potential strategies to overcome bladder penetrating barriers for improving the intravesical treatment of bladder cancer.

Facile mass preparation and characterization of Al/copper ferrites metastable intermolecular energetic nanocomposites.

In the present work, a novel Al/copper ferrites metastable intermolecular energetic nanocomposite was prepared by a simple and mild sol-gel method followed by low temperature calcination, and characterized by various analytical techniques. The X-ray diffraction (XRD) analysis suggests that the products contain crystal forms of aluminum and spinel-type ferrite crystal forms which are CuFe2O4 with many crystal defects. The scanning electron microscopy (SEM) and nitrogen adsorption-desorption analyses reveal that the prepared Al/copper ferrites are mesoporous structures with large specific surface areas of up to 184.47 m2 g-1 and further reveal the pore construction of this material. Its crystal defects and large specific surface area provide the possibility for its excellent catalytic performance. Al/copper ferrites have 45% better exothermic properties with higher energy output efficiency, faster burning rate, and higher reactivity than traditional Al/Fe2O3 prepared by the same method. Due to the synergistic catalytic effect of Cu-Fe oxides, Al/copper ferrites have a better catalytic effect on AP thermal decomposition and can reduce the HTD peak temperature of AP 33% more than Al/Fe2O3. The catalytic mechanism of Al/copper ferrites for the thermal decomposition of AP is obtained based on the electron transfer theories, synergistic catalytic mechanism, and the porous structure of Al/copper ferrites. Due to the mild reaction conditions and low calcination temperature, dozens of grams of product can be safely obtained at one time with low cost and easily available raw materials to meet the requirements of propellant up to several kilograms or other industrial applications.

Synthesis of a Series of Dual-Functional Chelated Titanate Bonding Agents and Their Application Performances in Composite Solid Propellants.

Titanate-based bonding agents are a class of efficient bonding agents for improving the mechanical properties of composite solid propellants, a kind of special composite material. However, high solid contents often deteriorate the rheological properties of propellant slurry, which limits the application of bonding agents. To solve this problem, a series of long-chain alkyl chelated titanate binders, N-n-octyl-N, N-dihydroxyethyl-lactic acid-titanate (DLT-8), N-n-dodecyl-N, N-dihydroxyethyl-lactic acid-titanate (DLT-12), N-n-hexadecyl-N, N-Dihydroxyethyl-lactic acid-titanate (DLT-16), were designed and synthesized in the present work. The infrared absorption spectral changes of solid propellants caused by binder coating and adhesion degrees of the bonding agents on the oxidant surface were determined by micro-infrared microscopy (MIR) and X-ray photoelectron spectroscopy (XPS), respectively, to characterize the interaction properties of the bonding agents with oxidants, ammonium perchlorate (AP) and hexogen (RDX), in solid propellants. The further application tests suggest that the bonding agents can effectively interact with the oxidants and effectively improve the mechanical and rheological properties of the four-component hydroxyl-terminated polybutadiene (HTPB) composite solid propellants containing AP and RDX. The agent with longer bond chain length can improve the rheological properties of the propellant slurry more significantly, and the propellant of the best mechanical properties was obtained with DLT-12, consistent with the conclusion obtained in the interfacial interaction study. Our work has provided a new method for simultaneously improving the processing performance and rheological properties of propellants and offered an important guidance for the bonding agent design.

Organic-Inorganic Artificial Ion Channel Polyvinylidene Fluoride Membranes for Controllable Selectivity Transport of Alkali Metal Cations.

In this article, organic-inorganic hybrid materials with different functional groups were used to form organic-inorganic hybrid dense membranes for selective separation of mono/divalent ions by blending these materials and polyvinylidene fluoride (PVDF) in dimethylacetamide with HCl as the catalyst. The membranes prepared by 3-(ureido benzene) propyltriethoxysilane (H1), 3-(ureido-4-methoxyphenyl) propyltriethoxysilane (H2), 3-(ureido-3-chloro-4-methoxyphenyl) propyltriethoxysilane (H3), 3-(ureidoindazolyl) propyltrieth-oxysilane (H4), or 3-(ureidopentanol) propyltriethoxysilane (H5) were labeled as HM1-HM5, respectively. The transport properties of different chlorides were tested. The effects of different anions on sodium cation transport were also tested. The results showed that HM1-HM4 could transport monovalent Li+, Na+, and K+ except Ca2+ and Mg2+, and the permeability of Li+, Na+, and K+ through the hybrid membranes followed the order of PNa+ > PK+ > PLi+. Moreover, membranes with different H2 content were also prepared due to HM2 having the best ion transport performance. The ion transport performance increased accordingly with the mass ratio of H2 to PVDF, and the permeability of Na+ was twice that of Li+ and K+ when the mass ratio was 15/10. Under this condition, it was also proved that NH4+ could not transport through the hybrid membrane with various selectivity for different anions as Cl- > NO3- > HCO3- > SO42-.

Density Functional Theory (DFT) Study on the Structures and Energetic Properties of Isomers of Tetranitro-bis-1,2,4-triazoles.

A series of isomers of tetranitro-bis-1,2,4-triazoles were designed, and their electronic structures, heats of formation, densities, detonation performances, thermal stabilities, and impact sensitivities were investigated by density functional theory (DFT). The structure and energetic properties of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) were also calculated at the same level. On comparing with the detonation velocity and pressure and bond dissociation energy (BDE) of HMX, it was found that four isomers (BT2, BT5, BT6, BT7) have higher detonation performances than HMX and three isomers (BT5, BT6, BT7) have better thermal stabilities than HMX. The calculated results of impact sensitivities indicated that all of the designed isomers have more sensitivity than HMX. The calculated results of energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) indicated that all of the designed isomers were more easily excited than HMX in the chemical reaction process. In particular, 3,3',5,5'-tetranitro-1,1'-bis-1,2,4-triazoles (BT5) exhibited excellent detonation performances (9464 m s-1, 39.44 GPa) and good thermal stability (BDE 256.81 kJ mol-1). The results indicated that the isomerization of tetranitro-bis-1,2,4-triazoles could improve their detonation performance or thermal stability and might lead to a promising isomer possessing both good performance and high thermal stability.

Synthesis and Microwave Absorption Properties of Sulfur-Free Expanded Graphite/Fe3O4 Composites.

In this study, sulfur-free expanded graphite (EG) was obtained by using flake graphite as the raw material, and EG/Fe3O4 composites with excellent microwave absorption properties were prepared by a facile one-pot co-precipitation method. The structure and properties of as-prepared EG/Fe3O4 were investigated by scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transform infrared (FT-IR), X-ray diffraction (XRD), Raman, X-ray photoelectron spectrometry (XPS), thermogravimetric (TG), and vibrating sample magnetometry (VSM) characterizations. The Fe3O4 intercalated between the layers of expanded graphite forms a sandwich-like structure which is superparamagnetic and porous. When applied as a microwave absorber, the reflection loss (RL) of EG/Fe3O4 reaches -40.39 dB with a thickness of 3.0 mm (10 wt% loading), and the effective absorption bandwidth (EAB < -10 dB) with RL exceeding -10 dB is 4.76-17.66 GHz with the absorber thickness of 1.5-4.0 mm. Considering its non-toxicity, easy operation, low cost, suitability for large-scale industrial production, and excellent microwave absorbing performance, EG/Fe3O4 is expected to be a promising candidate for industrialized electromagnetic absorbing materials.

Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization.

Cellulose acetate butyrate (CAB) is a widely used binder in polymer bonded explosives (PBXs). However, the mechanical properties of PBXs bonded with CAB are usually very poor, which makes the charge edges prone to crack. In the current study, seven plasticizers, including bis (2,2-dinitro propyl) formal/acetal (BDNPF/A or A3, which is 1:1 mixture of the two components), azide-terminated glycidyl azide (GAPA), n-butyl-N-(2-nitroxy-ethyl) nitramine (Bu-NENA), ethylene glycol bis(azidoacetate) (EGBAA), diethylene glycol bis(azidoacetate) (DEGBAA), trimethylol nitromethane tris (azidoacetate) (TMNTA) and pentaerythritol tetrakis (azidoacetate) [PETKAA], were studied for the plasticization of CAB. Molecular dynamics simulation was conducted to distinguish the compatibilities between CAB and plasticizers and to predict the mechanical properties of CAB/plasticizer systems. Considering the solubility parameters, binding energies and intermolecular radical distribution functions of these CAB/plasticizer systems comprehensively, we found A3, Bu-NENA, DEGBAA and GAPA are compatible with CAB. The elastic moduli of CAB/plasticizer systems follow the order of CAB/Bu-NENA>CAB/A3>CAB/DEGBAA>CAB/GAPA, and their processing property is in the order of CAB/Bu-NENA>CAB/GAPA>CAB/A3>CAB/DEGBAA. Afterwards, all the systems were characterized by FT-IR, differential scanning calorimetry (DSC), differential thermogravimetric analysis (DTA) and tensile tests. The results suggest A3, GAPA and Bu-NENA are compatible with CAB. The tensile strengths and Young's moduli of these systems are in the order of CAB/A3>CAB/Bu-NENA>CAB/GAPA, while the strain at break of CAB/Bu-NENA is best, which are consistent with simulation results. Based on these results, it can be concluded that A3, Bu-NENA and GAPA are the most suitable plasticizers for CAB binder in improving mechanical and processing properties. Our work has provided a crucial guidance for the formulation design of PBXs with CAB binder.

Design and properties of N,N'-linked bis-1,2,4-triazoles compounds as promising energetic materials.

N,N'-linked bis-1,2,4-trizaoles compounds substituted with different groups such as -NH2, -NO2, -NHNO2, -OH and -CH(NO2)2 were designed and studied by density functional theory (DFT) at B3LYP/6-311+G(2df, 2p) level. The calculated results of heats of detonation, detonation velocities, detonation pressures, bond dissociation energy and impact sensitivity (h50) indicated that -NO2, -NHNO2 and -CH(NO2)2 groups play an important role in elevating the detonation performances of designed compounds, and -NO2 group play an important role in elevating the thermal stability of designed compounds, and the designed compounds with -NO2 and -NHNO2 groups were less sensitivity than that of -CH(NO2)2 group. The calculated detonation performances, thermal stability and impact sensitivity of designed compounds were compared with those of some classical explosives such as 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). The computed results show that 3,5,3'-trinitro-4,4'-bis-1,2,4-triazoles (B3) possess higher detonation performances and thermal stability than that of RDX, but more sensitivity than that of RDX; 3,5,3',5'-tetradinitromethyl-4,4'-bis-1,2,4-triazoles (E4) possess higher detonation performances than that of RDX, but lower thermal stability and more sensitivity than that of RDX; 3,5,3',5'-tetranitro-4,4'-bis-1,2,4-triazoles (B4) possess higher detonation performances and thermal stability than that of HMX, but more sensitivity than that of HMX; 3,5,3',5'-tetranitramine-4,4'-bis-1,2,4-triazoles (C4) possess higher detonation performances than that of HMX, and similar sensitivity to HMX, but lower thermal stability than that of and HMX.