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We detected PD-L1 and intra-tumoral CD8+ T lymphocytes (CD8+ TIL) in 19 patients with esophageal carcinosarcoma (ECS). The median follow-up period of these patients was 43 months, and the three- and five-year survival rates were 78.9 and 63.2%, respectively. No statistically significant correlation was observed between PD-L1 and CD8+ TIL in sarcomatous components(SC) (r = −0.262, p = 0.279) and epithelial carcinomatous (EC) (r = 0.055, p = 0.824). This study examined the immunological markers in ECS for the first time. PD-L1 is highly expressed in the SC and is associated with a poorer prognosis. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

Quantum–mechanical transition states can aid in the identification of promising catalysts for methane C–H activation and functionalization. However, only a limited amount of the vast metal–ligand chemical space has been computationally evaluated. To begin to solve this problem, we showcase a workflow that combines automated construction of Pt(II)-ligand combinations and automated transition-state searching with machine learning to maximize the generation of fully optimized transition states. [ABSTRACT FROM AUTHOR]

Thermal decomposition study of diammonium 5,5′-bistetrazole-1,1′-diolate (ABTOX) was investigated by using DSC. The result showed that ABTOX is less thermal sensitive than TKX-50. The kinetic parameters (E = 139.82 kJ mol−1 and lgA = 12.75 s−1) for thermal decomposition reaction of ABTOX were obtained. The compatibility of ABTOX with 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX), 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX), 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaza-isowurtzitane (CL-20), 3-nitro-1,2,4-triazol-5-one (NTO), 1,1-diamino-2,2-dinitroethene (FOX-7), 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105), aluminum powder (Al), Estane-TPU-5702 and two kinds of fluoropolymers (F-2311 and F-2603) were evaluated by using DSC. The results showed that CL-20/ABTOX, FOX-7/ABTOX and F-2603/ABTOX were exhibiting good compatibility and RDX/ABTOX and Al/ABTOX had moderate compatibility. In addition, the compatibility of ABTOX with Estane-TPU-5702 and F-2311 was not good. HMX/ABTOX, NTO/ABTOX and LLM-105/ABTOX had poor compatibility. Furthermore, the self-accelerating decomposition temperature was calculated to be 152 °C and 150 °C in commercial wooden and PE cylinder, respectively. [ABSTRACT FROM AUTHOR]

Dihydroxylammonium 5,5ʹ-bistetrazole-1,1ʹ-diolate (TKX-50) is an energetic ionic salt with excellent properties of low mechanical sensitivity, environment-friendliness, and low toxicity. It meets the requirement of high insensitivity for military high-energy explosives. However, the poor crystal habit of TKX-50 in most solvents, as well as its poor adhesive ability with conventional binders, has limited its application. In the present work, we report a novel strategy to improve the morphology and surface property of TKX-50 using an environmentally friendly anionic polyelectrolyte, carboxymethylcellulose sodium (CMC), by the anti-solvent method. The scanning electron microscope analysis indicates that the morphology of TKX-50 was greatly altered in the presence of CMC, resulting in TKX-50 granules with low aspect ratios. Molecular dynamics simulation was conducted to explore the mechanism of such morphological change. It was found that the combined action of ethanol and CMC promoted the growth of (110) and (011), while the (020) still dominated the crystal growth, resulting in the low aspect ratio of TKX-50. The effects of CMC coating on the particle size of TKX-50 and the interaction between CMC and TKX-50 were investigated with the focused beam reflectance measurement and particle video microscope. Further characterization suggested that the highest coating efficiency (R) could be obtained at the CMC content of 4% with which granular TKX-50 crystals were produced. The non-isothermal kinetic study revealed that the CMC coating also improved the thermal stability of TKX-50. Our work has provided a novel method to improve the properties of TKX-50 for its practical application. [ABSTRACT FROM AUTHOR]

The pressure characteristics and safety performance of dihydroxylammonium 5,5ʹ-bistetrazole-1,1ʹ-diolate (TKX-50) decomposition were studied in confined space by using the accelerating rate calorimeter (ARC). The effects of the heating rate and the sample amount on the safety performance were investigated. The experiment results revealed that high heating rate was harmful to the safety performance of TKX-50. The decomposition mechanism did not change when using different amounts of sample in the range between 47.5 and 72.5 mg. After ignition, TKX-50 exhibited better safe performance than RDX and HMX. [ABSTRACT FROM AUTHOR]

The primary decomposition product (TKX-50-M) of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) was obtained under adiabatic condition by using accelerating rate calorimeter (ARC). Meanwhile, diammonium 5,5′-bistetrazole-1,1′-diolate (ABTOX) was confirmed as the main component of TKX-50-M. Specific heat capacity of TKX-50-M and ABTOX was studied from 0 to 45 °C. In addition, the thermal decomposition of TKX-50-M and ABTOX was studied under adiabatic condition. The experiment results revealed that TKX-50-M were more thermal sensitive than ABTOX. Furthermore, ABTOX exhibited much violent than that of TKX-50-M during decomposition. [ABSTRACT FROM AUTHOR]

TKX-50-based PBX (PBX-T) is prepared by solution–water suspension method using dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) as the explosive. The thermal behavior of PBX-T is investigated under a nonisothermal condition by using TG-DTG and DSC method. The kinetic parameters (Ea = 167.98 kJ mol−1 and A = 1016.05 s−1) for the main thermal decomposition reaction of PBX-T are calculated from the analysis of DSC curves by differential method and integral method, and the nonisothermal kinetic equation of the exothermic process is dα/dT=1016.05/2β51-α-ln1-α3/5exp(-2.0204×104/T), suggesting that the main exothermic decomposition reaction mechanism of PBX-T is classified as Avrami–Erofeev equation. The specific heat capacity (Cp) of PBX-T is measured using continuous Cp mode of C80 micro-calorimeter. Depending on the thermal decomposition parameters and Chinese Military Standards GJB 772A-97 method, the adiabatic time, self-accelerating decomposition temperature, sensitivities, and 5-second flash point on of PBX-T are obtained. [ABSTRACT FROM AUTHOR]

Er 3+ / Yb 3+ doped BaIn 2 O 4 up-conversion (UC) phosphors are synthesized and their UC luminescent properties are characterized. BaIn 2 O 4 has P 21 /c space group but Rietveld refinement suggests it has twice smaller cell parameter (a = 10.3975 Å, b = 5.8295 Å, c = 14.4457 Å) and volume than previous reported structure. Refinement also reveals Er 3+ /Yb 3+ replaces In 3+ ions in lattice because of the existence of InO 6 octahedra. In these BaIn 2 O 4 phosphors, co-doping with Yb 3+ ions changes the predominant UC emission from green ( 2 H 11/2 , 4 S 3/2 → 4 I 15/2 of Er 3+ ) to red (about 665 nm, 4 F 9/2 → 4 I 15/2 of Er 3+ ). By controlling of Er 3+ /Yb 3+ concentrations, the BaIn 2 O 4 phosphors have the potential of generating various UC spectra and color tunability. The pumping powers study shows two-photon process in these phosphors. [ABSTRACT FROM AUTHOR]

Dihydroxylammonium 5,5′- bistetrazole-1,1′-diolate (TKX-50) was used to prepare TKX-50-based polymer bonded explosive (PBX) for the first time in this study. The thermal stabilities and the kinetic parameters of TKX-50 and TKX-50-based PBX were compared via Differential Scanning Calorimetry (DSC), Thermal Gravity-Differential Thermal Gravity (TG-DTG) and Accelerating Rate Calorimeter (ARC). Furthermore, in order to know about their thermal safeties comprehensively, an advanced thermal analysis program based on Friedman method was employed to calculate the thermal safety parameters for TKX-50 and its PBX. With its help, two important safety parameters (time to maximum rate under adiabatic conditions ( TMR ad ) and self-accelerating decomposition temperature ( SADT )) for the two energetic materials were calculated and discussed. Finally, based on the safety parameters, effects of storage conditions and ambient temperatures on the thermal explosions of TKX-50 and TKX-50-based PBX were further studied by using finite element analysis (FEA). [ABSTRACT FROM AUTHOR]

The enthalpies of dissolution for dihydroxylammonium 5, 5′-bistetrazole-1,1′-diolate (TKX-50) in water were measured using a C-80 Calvet microcalorimeter at four different temperatures under atmospheric pressure. Differential enthalpies (Δ H) and molar enthalpies (Δ H) of dissolution were calculated. The corresponding kinetic equations that describe the dissolution rate at the four experimental temperatures are d α/d t = 10(1 − α) ( T = 298.15 K), d α/d t = 10(1 − α) ( T = 303.15 K), d α/d t = 10(1 − α) ( T = 308.15 K), d α/d t = 10(1 − α) ( T = 313.15 K). In addition, the determined values of the activation energy E and pre-exponential factor A for the dissolution process are 25.08 kJ mol and 21.98 s, respectively. [ABSTRACT FROM AUTHOR]

The thermal behavior and decomposition kinetics of CL-20-based plastic-bonded explosives (PBXs) composed of main explosive CL-20 and additives were first time explored by means of DSC, TG and ARC techniques. The DSC study at different heating rates was performed and showed the effect of the additives on the exothermic peaks of CL-20-based PBXs. The thermal stability of CL-20-based PBXs was evaluated by DSC, TG and ARC, indicating that the largest influence on lowering the activation energy is the presence of plasticizer. The kinetic parameters after addition of additives were compared with those of raw CL-20 by means of Kissinger and Ozawa methods. Moreover, the mechanical sensitivities of investigated CL-20-based PBXs were supported, which was well consistent with the data from DSC and ARC measurements. [ABSTRACT FROM AUTHOR]

Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) is a newly synthesized energetic material with excellent comprehensive properties. Cyclotrimethylenetrinitramine (RDX) is currently one of the most widely used energetic materials in the world. TKX-50 and RDX supercell models and TKX-50/RDX cocrystal model were constructed based on their crystal cell parameters and the formation mechanism of cocrystal, respectively, then they were simulated by molecular dynamics (MD) simulations. The maximum trigger bond (N NO 2 ) length(L max ), binding energy (E bind ), radial distribution function (RDF), cohesive energy density(CED) and mechanical properties were simulated at different temperatures based on the simulated equilibrium structures of the models. The simulated results indicate that hydrogen bond and van der Waals force interactions exist in the cocrystal system and the hydrogen bonds are mainly derived from the hydrogen atom of TKX-50 with the oxygen or nitrogen atom of RDX. Moreover, TKX-50/RDX cocrystal structure significantly reduces the sensitivity and improves the thermodynamic stability of RDX, and it also shows better mechanical properties than pure TKX-50 and RDX, indicating that it will vastly expand the application scope of the single compound explosives. [ABSTRACT FROM AUTHOR]

A simple naphthalene based fluorescent probe was first time reported as dual sensing of 2,4,6-trinitrotolune (TNT) and 2,4,6-trinitrophenol (TNP) by distinguishable changes in both solution color change and fluorescence within same sample without any mask agent. Upon addition of TNT and TNP, the strong emission quenching at 412 nm and a new emission band at 530 nm was observed, respectively. In addition, the sensing mechanism was evaluated by DFT calculations by Gaussian 09 software. [ABSTRACT FROM AUTHOR]

A simple naphthalene based chemosensor was designed as a quantitatively operating lab-on-a-molecule for the selective detection of fluoride, cyanide and nitroaromatic explosives, showing significant emission quenching and absorption enhancement in dual channel along with a distinct solution color change. In addition, the sensing mechanism was evaluated by NMR titration and fluorescent titration. [ABSTRACT FROM AUTHOR]

The enthalpies of dissolution for 5,5′-Bistetrazole-1, 1′-dihydroxy ((HO)BTO) and disodium 5,5′-Bistetrazole-1,1′-diolate ([Na(HO)]BTO) in dimethyl sulfoxide (DMSO) at 298.15 K were studied by using a C-80 Calvet microcalorimeter. Empirical formulae for the calculation of the molar enthalpies of dissolution (Δ H), relative partial molar enthalpies (Δ H ), and relative apparent molar enthalpies (Δ H ) were deduced by the experimental results of the dissolution processes of (HO)BTO and [Na(HO)]BTO in DMSO. Finally, the corresponding kinetic equations describing the dissolution processes were dα/dt = 10(1− α) for the dissolution of (HO)BTO in DMSO, and dα/dt = 10(1− α) for the dissolution of [Na(HO)]BTO in DMSO. [ABSTRACT FROM AUTHOR]

The heat effects in the case of manufacture process of nitration 1,2,4-triazol-5-one (TO) in nitric acid solution were distinguished and determined using the calorimeters of DSC200F3, C80 and E856; the influence of these heats on the total exothermic effect during manufacture process was examined. Five kinds of thermal effects were differentiated and measured: the heat of process of dosing TO (Δ H ), the heat of dissolution TO (Δ H ), the heat of reaction (Δ H ), the heat of crystallization of NTO (Δ H ) and the heat ( $$\Delta H_{{{\text{HNO}}_{{\text{3}}} }}$$ ) caused by changes in concentration of nitric acid. The data on dissolution heats of TO and NTO in nitric acid with different concentrations in the 0-98.4 % range and isobaric heat capacity of TO over the temperature range of 0-90 °C are determined. The main results of examination showed: The Δ H was the main contribution to the total exothermic effect during synthesis processes in 66-96 % HNO; the contribution ability rank of other four thermal effects varied based on the concentration of HNO adopted. [ABSTRACT FROM AUTHOR]

A simple dual sensing of CN − and Ag + was first time reported by naphthalene based lab-on-a-molecule containing benzothiazole in DMF buffered aqueous solution. With CN − and Ag + , probe 1 showed highly selective and sensitive responses towards CN − and Ag + in both UV–Vis and fluorescence channels over other tested ions. Meanwhile, the sensing mechanism of both title ions was further studied by NMR titration and XPS experiments. [ABSTRACT FROM AUTHOR]

Thermal decomposition study of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) was investigated by using TG-DTG and TG-IR-MS and found that N, NO, NH and HO were the main products during the decomposition process. The kinetic parameters ( Ea = 138.96 kJ mol and A = 10 s) for thermal decomposition reaction of TKX-50 were obtained from DSC profile by differential method and integral method, and the nonisothermal kinetic equation of the exothermic process was $${\text{d}}\alpha /{\text{d}}T = (10^{12.93} /\beta )3(1 - \alpha )[ - \ln (1 - \alpha )]^{2/3} \exp ( - 1.6713 \times 10^{4} /T),$$ suggesting that the main exothermic decomposition reaction mechanism of TKX-50 was classified as Avrami-Erofeev equation. In addition, the theoretical detonation velocity ( D = 8804 m/s) of TKX-50 at 298.15 K was calculated by a simple method. Finally, the safety parameters of TKX-50 (25 kg) including time to maximum rate under adiabatic conditions and self-accelerating decomposition temperature were calculated to be 142.12 and 129.01 °C by using AKTS software. [ABSTRACT FROM AUTHOR]

The dissolution and thermochemical properties of dihydroxylammonium 5,5ʹ-bistetrazole-1,1ʹ-diolate (TKX-50) and its intermedium disodium 5,5ʹ-bistetrazole-1,1ʹ-diolate ([Na2(H2O)4]BTO) in water at 298.15 K were studied using a C-80 Calvet microcalorimeter. Empirical formulae for the calculation of the molar enthalpies of dissolution (ΔdissH), relative partial molar enthalpies (ΔdissHpartial), and relative apparent molar enthalpies (ΔdissHapparent) were deduced by the experimental results of the dissolution processes of TKX-50 and [Na2(H2O)4]BTO in water. Finally, the corresponding kinetic equations describing the dissolution processes weredα/dt = 10−2.95(1 − α)0.64for the dissolution of TKX-50 in water anddα/dt = 10−2.76(1 − α)1.07for the dissolution of [Na2(H2O)4]BTO in water. [ABSTRACT FROM AUTHOR]

[Display omitted] • The TETA-PAO/GF electrode material was prepared by a simple and green method. • The TETA-PAO/GF electrode material exhibits excellent electrocatalytic reduction of U(VI) under electric field conditions. • The TETA-PAO/GF electrode material has good selectivity and reusability. • The TETA-PAO/GF electrode material can electrocatalytically reduce U(VI) in real seawater under electric field conditions. The amidoxime-based material is one of the effective materials for adsorbing uranium. The electrocatalysis can be used as an effective strategy for separating uranium. In this study, conductive graphite felt was used as substrate, amine-amidoxime modified polyacrylonitrile (PAN) graphite felt was prepared by heterogeneous method. With the successful synthesis of the material with bifunctional groups, the bifunctional modified PAN graphite felt (TETA-PAO/GF) had good uranium adsorption performance by the way of electrocatalysis technology. It was characterized by SEM, FT-IR, XPS, XRD, ICP-MS, etc. The adsorption capacity of the electrode material to uranium reached 1 142 mgU·g−1 in unsaturated state in 1 000 mg·L-1 spiked seawater. In real seawater adsorption experiment, 90.08 % uranium was extracted from 16 L seawater. Ultimately, the assessment of the reusability and ion selectivity of TETA-PAO/GF revealed that it has a certain use value for uranium extraction from seawater. [ABSTRACT FROM AUTHOR]

A novel nitroamine/energetic ionic salt cocrystal explosive containing CL-20 and 1-AMTN in a 1 : 1 molar ratio is presented. The structure of this cocrystal is determined by single-crystal X-ray diffraction (SC-XRD). The predicted detonation performance is slightly higher than that of RDX, a state-of-the-art explosive. In small-scale impact drop tests, the cocrystal exhibits a surprisingly low sensitivity relative to CL-20. These features make this cocrystal a very promising explosive to replace RDX. [ABSTRACT FROM AUTHOR]

The abrasive wear tests were performed on the prepared SiC p –Sialon composite refractories with quartz particles as abrasives. The study aims to explore the effects of load and wear time on wear loss of SiC p –Sialon composite refractories as well as the mechanism of material removal. SiC p –Sialon composite refractories prepared by nitriding reaction sintering consisted of α-SiC, β-Si 3 N 4 , and Si 4 Al 2 O 2 N 6 . The wear loss of SiC p –Sialon composite refractories increased significantly with the increases in test load and test time. The primary wear mechanism of SiC p –Sialon composite refractories is micro-cutting. The mechanism of material removal mainly involves the matrix. The micro-cutting occurred firstly in the matrix and caused the loss of the matrix. Without the protection from the surrounding matrix, the SiC aggregates were eventually stripped. [ABSTRACT FROM AUTHOR]

Abstract: Pentanitromonoformylhexaazaisowurtzitane (PNMFIW) was synthesized by the nitrolysis of tetraacetyldiformylhexaazaisowurtzitane (TADFIW) in mixed nitric and sulfuric acids and structurally characterized by element analysis, FT-IR, MS and 1H NMR. Single crystals of PNMFIW were grown from aqueous solution employing the technique of controlled evaporation. PNMFIW belongs to the orthorhombic system having four molecules in the unit cell, with space group P2(1)2(1)2(1) and the lattice parameters a =8.8000(18)Å, b =12.534(2)Å, and c =12.829(3)Å. The calculated density reaches 1.977g/cm3 at 93K, while the experimental density is 1.946g/cm3 at 20°C. The calculated detonation velocity and pressure of PNMFIW according to the experimental density are 9195.76m/s and 39.68GPa, respectively. PNMFIW is insensitive compared with ɛ-HNIW through drop hammer impact sensitivity test. [Copyright &y& Elsevier]

Uranyl ion (UO22+) is both radiotoxic and chemically toxic, which has harmful effects on the ecological environment and human health. This work presents a novel material called two-dimensional photonic crystal polyacrylic acid hydrogel (2D-PCPAAH), which contains massive carboxyl groups that can bind to UO22+ by strong coordination interaction. UO22+ can be combined with multiple ligand groups, causing the shrinkage of the 2D-PCPAAH which results in a reduction in particle spacing and a color change. Via measuring the Debye diffraction ring diameter using a ruler, the particle spacing can be easily obtained and the UO22+ concentration can be determined. [ABSTRACT FROM AUTHOR]

3-Nitro-1,2,4-triazole-5-one (NTO) has received wide attention and has applications owing to its excellent detonation performance and low sensitivity. A new crystal form of NTO was prepared via the solvent evaporation method and named γ-NTO. Its crystal properties were studied through single-crystal X-ray diffraction, and the results indicated that the unit cell of γ-NTO belongs to the monoclinic space group Pc, with eight molecules in the single unit cell. The density of this crystal is calculated to be 1.907 g cm−3, which is higher than that of β-NTO and similar to that of α-NTO. The crystal morphology was calculated to be a polygonal shape with a symmetrical growth pattern using the reactive force field. Based on the analysis of reactive molecular dynamics, the thermal decomposition mechanism of different crystal forms of NTO was elucidated, and the results showed that γ-NTO demonstrates higher gas production, providing a successful way to enhance detonation performance. The results of IR and differential thermal analysis (DTA) support the above conclusions. [ABSTRACT FROM AUTHOR]

• PDA and PEI co-deposition combined with electrostatic self-assembly realizes mild surface modification. • The membrane with 3 functional layers exhibits the best adsorption performance (adsorption capacity = 142.25 mg·g−1). • This membrane can achieve over 90 % uranium removal within 90 min in dynamic filtration. • DFT calculation results indicate that the PEI/PA-U mode exhibits the most stable structure. Developing simple and efficient new strategies for uranium extraction from seawater (UES) is crucial for addressing the energy crisis. Here, we proposed a mild strategy to prepare a layer-by-layer assembly membrane (LAM) by polydopamine (PDA) and polyethyleneimine (PEI) co-deposition coupled with polyethyleneimine/phytic acid self-assembly for efficient uranium extraction. By regulating the number of self-assemblies, the performance of the membrane could be easily adjusted. The functional coating's rich active groups (–NH 2 , -PO 4 3-, –OH) provided a good adsorption performance for the modified membrane, with a static adsorption capacity of 142.25 mg·g−1. Meanwhile, it possessed excellent dynamic removal rate, which could achieve over 90 % uranium removal within 90 min. The LAM also exhibited exceptional adsorption selectivity, boasting a remarkable 9:1 ratio in extracting uranium and vanadium. Furthermore, the strong adhesion of PDA endowed the material with good stability, and the adsorption capacity only decreased by 23 % after 5 cycles. DFT calculations proved that PEI/PA-U was the most stable model. Particularly, the adsorption capacity of LAM in natural seawater can reach 0.99 mg·g−1. With the simple and mild preparation process, along with the excellent adsorption performance, the LAM membrane holds great promise for seawater uranium enrichment. [ABSTRACT FROM AUTHOR]

1,1-Diamino-2,2-dinitroethylene (FOX-7) is well-known as one high-energy insensitive material. The size effect of the nano-crystal on the pyrolysis are extremely important for ignition and reaction pathways under extreme conditions. The thermal decomposition of nano-FOX-7 was investigated utilizing molecular dynamics method with reactive force field. The pyrolysis simulation showed that the potential barrier of nano-FOX-7 at 3000 K are higher than that at 2000 K. The temperature distribution of nano-FOX-7 in the temperature-rise periods shows that the decomposition occurs first at the central part of the crystal. Based on the analysis of chemical species, three types of initial reaction pathways were identified, among which the fission of the C–NH2 bond may be a new reaction pathway. A decomposition network from initial reactant to the main products was proposed to provide insights into the decomposition mechanism on atomic level. The mass distribution of products showed that the clusters among the decomposition products can inhibit the violent reaction to a certain extent. In addition, the analysis of the nano-crystal effect on the FOX-7 decay shows that the numbers of N2 and CO2 are related to the nanoparticle size. [ABSTRACT FROM AUTHOR]

Covalent organic frameworks (COFs) are a new class of functional solids featuring several fantastic structural characteristics, including a great diversity of building units and cross-linking patterns, precise integration of building blocks, and adjustable topology of porous architecture. In addition to the above features, some COF samples are constructed with high-density conjugated fragments, which have unique potential advantages in fluorescence imaging, and thus may have great potential applications in bioimaging. Herein, this article summarizes the recent progress in the design and preparation of fluorescent covalent organic frameworks. We investigate the systemic correlation between the structural qualities of COF networks and biological sensors. Finally, the significant advantages, major challenges, and future opportunities of fluorescent covalent organic frameworks are discussed for the development of next-generation porous materials for sensing applications. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

Crystalline porous covalent frameworks (COFs) have been considered as a platform for uranium extraction from seawater and nuclear waste. However, the role of rigid skeleton and atomically precise structures of COFs is often ignored in the design of defined binding configuration. Here, a COF with an optimized relative position of two bidentate ligands realizes full potential in uranium extraction. Compared with the para-chelating groups, the optimized ortho-chelating groups with oriented adjacent phenolic hydroxyl groups on the rigid skeleton endow an additional uranyl binding site, thereby increasing the total number of binding sites up to 150%. Experimental and theoretical results indicate that the uranyl capture is greatly improved via the energetically favored multi-site configuration and the adsorption capacity reaches up to 640 mg g−1, which exceeds that of most reported COF-based adsorbents with chemical coordination mechanism in uranium aqueous solution. This ligand engineering strategy can efficiently advance the fundamental understanding of designing the sorbent systems for extraction and remediation technology. [Display omitted] • The COFs were used as bio-inspired folded scaffold structure to regulate the configuration of chelating groups. • The COFs with different configurations were synthesized by introducing isomeric building units. • The optimized configuration provides more UO 2 2+ binding sites without redundant chelating groups introduced. • 2,3-DhaTat-COF achieved high uranium adsorption capacity of 640 mg∙g−1 and short adsorption equilibrium time. • Selectivity for capturing uranium from nuclear wastewater and seawater. [ABSTRACT FROM AUTHOR]

Thermogravimetric-differential scanning calorimeter and accelerating rate calorimeter (ARC) were performed to study the thermal characteristics and kinetics of energetic 5,5′-bistetrazole-1,1′-diolate (1,1-BTO). The DSC measurements showed one endothermic peak and one exothermic peak with decomposition occurring at 219.1, 227.2, 234.0 and 244.1 °C at different heating rates (2, 4, 8 and 15 °C min). The value of critical temperature of thermal explosion ( T ) and kinetics parameters was calculated, suggesting that 1,1-BTO is stable below the temperature of 175.36 °C. The thermal behavior under adiabatic condition was studied by ARC, depicting that onset temperature was 176.61 °C and the thermal decomposition ended at 215.93 °C, within the time span of 49.04 min. In addition, the thermo-kinetic parameters such as the activation energy E and pre-exponential factor A under adiabatic condition were also obtained. [ABSTRACT FROM AUTHOR]

A novel solvent‐free energetic coordination polymer [Ag(3,4‐dnp)] was performed by dehydration. The structure was confirmed by single‐crystal X‐ray crystallography and the Ag(I) ions are coordinated in bidentate‐bridging mode. The results of thermal analysis (thermogravimetric and accelerating rate calorimeter) show that this compound has higher thermal stability than that of the traditional CHON‐containing energetic materials, RDX, HMX and CL‐20. The detonation velocity and detonation pressure of [Ag(3,4‐dnp)] are 5.532 km s−1, 15.88 GPa, respectively, which is lower than that HMX, RDX and TNT, and comparable with the 2D MOFs [Ag(Mtta)] based on the Ag ions and 5‐methyl tetrazole. The impact and friction sensitivities of this compound are infinitely close to RDX, state‐of‐the‐art explosive. The coordination polymers based on metal ions and nitropyrazole are promising potential as energetic materials. [ABSTRACT FROM AUTHOR]

[Display omitted] • A π-electron conjugation system was designed on natural bamboo strips. • oBS-AO with superhydrophilic, antibacterial, and macroscopically programmable properties. • The π-electron conjugated system can improve the adsorption performance of uranium. • The double bridging effect of hydrogen bond can stabilize the coordination structure. Commencing with the goal of establishing a more stable coordination structure for uranium, our approach drew inspiration from the alternating single and double bonds found in benzene rings and amidoxime groups. A uranium adsorption material featuring a π-electron conjugated system is devised. This system is designed by grafting 2-cyanobenzaldehyde, 3-cyanobenzaldehyde, and 4-cyanobenzaldehyde onto bamboo strips (BS) via aldol condensation and hydrolysis reactions, resulting in the creation of 2-amidoxime phenyl BS (oBS-AO), 3-amidoxime phenyl BS (mBS-AO), and 4-amidoxime phenyl BS (pBS-AO). Among these, oBS-AO exhibits not only the highest uranium adsorption performance (224.6 mg g−1 at pH = 6 and 1.3 mg g−1 in artificial simulated seawater) but also features the most robust π-electron conjugated system, as confirmed by computational and simulation data. Notably, the uranium adsorption capacity of mBS-AO is approximately 46.7 times that of vanadium in ion competition experiments simulating seawater conditions. To delve further into the adsorption mechanism, the role of electrostatic interactions and optimized simulated coordination structures is explored. It becomes evident that the primary adsorption mechanism relies on the formation of a pentacoordination structure, and the stability of this coordination structure iss directly influenced by the strength of the π-electron conjugated system. Furthermore, the double bridging effect of hydrogen bonds serves to further stabilize the coordination structure, facilitating the specific and selective adsorption of uranium. [ABSTRACT FROM AUTHOR]

As a new structural motif, an interesting 3D energetic metal – framework of silver ions and 3,4-diaminofurazan, [Ag+(daf)NO3 −]n, is successfully synthesized and the structure is determined by single-crystal X-ray diffraction. The effects of hydrogen bond, coordination bond, adsorption and filling interactions make this compound have a high density (2.694 g·cm−3 at 293 K). The calculated detonation velocity and the sensitivities are all comparable with trinitrotoluene (TNT). The onset decomposition temperature is equal to hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), state-of-the-art explosive. This framework provides a potential superiority of E-MOFs for energetic materials. [ABSTRACT FROM AUTHOR]

[Display omitted] • The hydrogel synthesized with supermacroporous structure for uranium adsorption. • The hydrogel exhibits high hydrophilicity, mechanical strength, and anti-bacteria. • The hydrogel could obtain 12.95 mg g−1 of uranium in seawater. • Zwitterions have a synergistic effect in uranium adsorption. Carboxymethylcellulose-based zwitterionic cryogels (AO-PAM/CMC) with a supermacroporous pore structure were prepared through cryo-polymerization and post-modification strategies. The hydrogel exhibited a supermacroporous structure, excellent hydrophilicity, superior mechanical properties, and resistance to biological contamination. Through a comprehensive investigation of the U(VI) adsorption process, it was observed that the AO-PAM/CMC hydrogel was predominantly characterized by chemisorption, wherein uranyl ions were adsorbed on the surface in the form of a monolayer. Under the conditions of 45 °C and pH = 5.0, the hydrogel demonstrated remarkable adsorption performance, with the maximum adsorption capacity reaching 1223.6 mg∙g−1, showcasing a high degree of selectivity for U(VI). In real seawater, the hydrogel's adsorption capacity for uranium reached 12.95 mg∙g−1 after 25 days of exposure, with the adsorption equilibrium being essentially reached in about 10 days. The adsorption mechanism of U(VI) by the hydrogel was confirmed through XPS spectroscopy and DFT calculations. The synergistic interplay between guanidino and zwitterionic moieties within the AO-PAM/CMC hydrogel enhanced U(VI) adsorption capacity and facilitated rapid uranium extraction from seawater. (UES). Therefore, the AO-PAM/CMC hydrogel presents a novel solution to address the inefficiencies of existing technologies for uranium extraction from seawater, contributing an innovative approach to the sustain-able development of nuclear energy. [ABSTRACT FROM AUTHOR]

Sodium 3,3′-dinitrimino-5,5′-bis(1H-1,2,4-triazole) (Na2DNABT) and rubidium 3,3′-dinitrimino-5,5′-bis(1H-1,2,4-triazole) (Rb2DNABT) were synthesized and characterized by IR spectroscopy and 1H/13C NMR. Rb2DNABT was characterized by single-crystal X-ray diffraction. The thermal decomposition kinetics and thermal hazards of Na2DNABT and Rb2DNABT were investigated by difference scanning calorimeter (DSC) and accelerating rate calorimeter (ARC). The thermal decomposition kinetics (activation energy, pre-exponent, reaction model) were evaluated by Thermal Safety Software (TSS) on DSC and ARC tests. The activation energy of Na2DNABT and Rb2DNABT by DSC test was also calculated by Starink method, which consistent with the simulated activation energy by TSS. Time to maximum rate (TMR), reaction temperature at which TMR is 24 h (TD24) and time conversion limit (TCL) were simulated by TSS, too. The TD24 of Na2DNABT and Rb2DNABT were calculated as 215.86 and 141.95 °C, respectively, and their TCL at 200 °C was calculated as 24.00 and 4.56 h, respectively. Na2DNABT is a stable and safety compound compared with Rb2DNABT. [ABSTRACT FROM AUTHOR]

Ammonium 3,3′-dinitrimino-5,5′-bis(1H-1,2,4-triazole) (ADNABT) was synthesized and characterized by IR spectroscopy, 1H/13C NMR and single-crystal X-ray diffraction. The thermal decomposition of ADNABT was investigated by thermogravimetry–differential thermal analysis (TG–DTA) and accelerating rate calorimeter (ARC). The kinetic parameters (activation energy, pre-exponential factor, mechanism functions) by DTA and ARC tests were simulated by Thermal Safety Software (TSS). The simulated results revealed that the exothermic decomposition of ADNABT under non-isothermal and adiabatic conditions all followed a full autocatalysis model. In order to ensure the safety of production, transportation and storage, several thermal hazard indicators such as time to maximum rate (TMR), reaction temperature at which TMR is 24 h (TD24), time to conversion limit and self-accelerating decomposition temperature (SADT) were also simulated by TSS on the kinetic model. The TD24 and SADT50 kg were calculated as 183.37 and 167.00 °C, respectively. [ABSTRACT FROM AUTHOR]

Molecular dynamics (MD) simulation has been used to investigate the new explosive 5,5ʹ-dinitramino-3,3ʹ-bi[1,2,4-triazolate] carbohydrazide salt (CBNT) and its polymer-bonded explosives (PBXs) with polymethyl methacrylate (PMMA), polyisobutylene (PIB), cellulose acetate butyrate (CAB) and polyurethane (Estane 5703). The binding energy, isotropic mechanical properties (tensile modulus, bulk modulus, shear modulus, and Poisson's ratio) and moldability are reported for CBNT and its based PBXs. Moreover, the detonation parameters (detonation velocity, detonation pressure, detonation temperature, and detonation heat) of CBNT and CBNT-based PBXs are calculated using EXPLO5. The binding energy between each of the crystalline surfaces and each polymer is different, of which the descending order is CBNT/CAB > CBNT/Estane5703 > CBNT/PMMA > CBNT/PIB. The obtained mechanical properties results indicate that the mechanical properties of the CBNT can be effectively improved by adding a tiny amount of polymer binders and the ability of different polymer binders improving the plasticity and moldability of CBNT in the descending order of Estane 5703 > CAB > PMMA > PIB. The calculated detonation performances show that when 5% binders are added, the detonation velocity and detonation pressure of PBXs are lower than those of pure CBNT, of which the detonation velocity is higher than 8500 m/s and the detonation pressure is higher than 26 GPa. Due to the high enthalpy of formation, the detonation temperature and detonation heat of CBNT/CAB are larger than those of pure CBNT. [ABSTRACT FROM AUTHOR]

The conventional electrospinning process for the preparation of fibers usually require complex equipment and complicated preparation processes, as well as chemical crosslinkers and organic solvents, which limits its application in the preparation of biomedical materials. In the current study, carboxymethyl cellulose/N-2-hydroxylpropyl trimethyl ammonium chloride chitosan (CMC/HACC) composite fibers were fabricated by polyelectrolyte complexation (PEC) and freeze drying coupled method in both pure water and NaCl solution. The structures of the as-prepared fibers and the effects of NaCl concentration on the structures of fibers were studied by FTIR, solid 13C NMR, XRD, XPS and SEM. The formation mechanism of the composite fiber and the effects of NaCl concentration on structure and properties of the composite fiber were simulated in the Materials Studio software and discussed. The swelling properties and the thermal decomposition kinetics of the composite fiber were studied. The results suggest that the addition of NaCl electrolyte to the complexing system significantly affects the structure and properties of the PEC fiber. Our work has provided a new preparation route to the composite fibers of natural polymers with controllable structures and properties by the combination of PEC and freeze drying techniques using NaCl with desired concentration as the electrolyte. • CMC/HACC composite fibers were prepared by PEC-freeze drying coupled method; • MS simulation was used to discuss formation mechanism of the PEC fibers; • Adding of electrolyte affects the structure and properties of the PEC fiber; • The route to prepare controllable PEC fibers was explored. [ABSTRACT FROM AUTHOR]

To study the influence of twinned crystals on the performance of TKX-50, normal TKX-50 (N-TKX-50) and twinned TKX-50 (T-TKX-50) supercells are constructed, and ReaxFF-lg reactive molecular dynamics simulations are performed to study the thermal decomposition and oxidation of N-TKX-50 and T-TKX-50 at 1000, 2000 and 3000 K. The mechanism of thermal decomposition and oxidation of N-TKX-50 and T-TKX-50 are analyzed in terms of potential energy evolution, primary reaction paths, and the intermediate and final products. We find that T-TKX-50 possesses higher decomposition and consumption rate than N-TKX-50 at the same temperature conditions, while the decomposition and the oxidation end-products of N-TKX-50 and T-TKX-50 are the same. These results confirm that the T-TKX-50 crystal is unfavorable for the thermal stability of TKX-50. We believe that this work can provide some guidance for investigating the decomposition and oxidation of other materials. [ABSTRACT FROM AUTHOR]

Highlights • MD simulation was used to study the effect of solution conditions on β -HMX habit. • The effect of model dimension was studied, and a reasonable model size was obtained. • All the simulation results have a good agreement with the experimental results. Abstract To research the influence of solution conditions on β -HMX crystal morphology in acetone-ethyl acetate-water ternary system, attachment energy (AE) model was adopted to simulate the morphology of β -HMX with the water mass fraction of 5%, 10%, 15% and 20% respectively. In acetone-ethyl acetate-water ternary system, the ratio of acetone and ethyl acetate was fixed on 4:3. Moreover, the effects of different temperatures and supersaturations on β -HMX morphology in acetone-ethyl acetate-water ternary system (5% water) were also examined. In addition, the influence of model dimension on the attachment energy was studied, and a reasonable model size was obtained. The simulated results reveal that the difference of water ratio, temperature and supersaturation can affect β -HMX morphology. The simulation results will provide some guidance for the crystallization process of β -HMX. [ABSTRACT FROM AUTHOR]

The crystal morphology of Hexanitrohexaazaisowurtzitane (HNIW) in vacuum and ethyl acetate was investigated by attachment energy (AE) model through molecular dynamics (MD). The simulated solvent-affected outcome agrees well with the experimental crystal habit cultivated from ethyl acetate. The influence of model size on the modified AE was discussed, and a reasonable model size was obtained. The model size can be broadened to calculate the morphology of other compounds. The radial distribution function (RDF) analyses and diffusion coefficient analyses were performed to explore the adsorption and diffusion behaviors of ethyl acetate molecules on HNIW surfaces. The simulation results can provide some guidance for the further crystallization process of HNIW. [ABSTRACT FROM AUTHOR]

The vacuum, water-effect and ethanol-effect morphology of 3-nitro-1,2,4-triazole-5-one (NTO) is simulated using the attachment energy model by the molecular dynamics (MD) simulation method. The model size of the boundary layer dramatically influences the time and accuracy of the simulation. To study the crystal habit of NTO in a solvent within a short time and with high accuracy, the model size is first discussed. As the outcomes of NTO in water and ethanol are unsatisfactory, we propose the study of morphology control, which is performed by adding water to ethanol to adjust the growth rate of NTO surfaces. Based on the growth rate of each surface, we obtain a suitable mass ratio of ethanol/water, in which NTO is recrystallized and the crystal morphology is ameliorated. Besides, the radial distribution function (RDF) analysis shows that the solvent molecule adsorption on NTO molecules is mainly via solvent-crystal face interactions of hydrogen bonding. The simulation results can provide some guidance for the crystallization process of NTO, and the model size can also be applied in the morphology control of other compounds. [ABSTRACT FROM AUTHOR]

Attachment energy model was adopted to research the influence of external growth environments on ε-HNIW crystal morphology. The morphology of ε-HNIW crystal in acetone-cyclohexane binary systems was simulated with cyclohexane mass fraction of 0.05, 0.10, 0.15 and 0.20, respectively. The influences of 0.80 acetone on ε-HNIW morphology were studied in the acetone-toluene, acetone-benzene and acetone-dichloromethane binary system. Besides, the effects of the temperature and supersaturation on ε-HNIW crystal morphology were also examined in the acetone-cyclohexane system. The simulation results reveal that ε-HNIW crystal morphology almost maintains consistent with the increase in cyclohexane ratio. Contrarily, the variations of the anti-solvent, the temperature and the supersaturation affect ε-HNIW crystal morphology dramatically. Furthermore, the influence of model dimension on the attachment energy was discussed, and a reasonable model size was obtained. The radial distribution function analysis was performed to explore the adsorption and diffusion behaviours of the solvent molecules on the ε-HNIW surfaces. Overall, the simulation results can provide some guidance for the crystallization process of ε-HNIW. [ABSTRACT FROM AUTHOR]

Polymethyl methacrylate (PMMA) and dibutyl phthalate (DBP) binary system was simulated by molecular dynamics (MD) simulations with the COMPASS force field to predict properties of PMMA/DBP blends such as the miscibility, the glass transition temperature ( T g ) and mechanical properties of polymer/plasticizer blends. Results show that PMMA/DBP is a miscible system, which can be predicted by comparing the difference of the solubility parameters value (|Δ δ |<2.0 MPa 0.5 ) between PMMA and DBP. The free volumes ( V F ) and density ( ρ ) of PMMA/DBP system were simulated to study the T g . It is found that the V F and ρ of PMMA/DBP change regularly along with the increase of DBP mass fraction and the transition occurred at the turning point. We also predicted the effects of temperature and DBP on the mechanical properties of PMMA including Young's modulus ( E ), Bulk modulus ( K ), Shear modulus ( G ) and Poisson's ratio ( v ). The mechanical properties can be effectively improved by the temperature and the addition of DBP plasticizer, which may provide a more flexible mixture with a lower E , K , G and an increased ductility. Accordingly, the method used in this work is not only a useful tool to provide properties of a given polymer/plasticizer blend but also a promising technique to help screen the formulations of polymer bonded explosive (PBX) and propellants before experiments. [ABSTRACT FROM AUTHOR]

Molecular dynamic (MD) simulations were applied to investigate the binding energies and mechanical properties of 1,1-diamino-2,2-dinitroethene (FOX-7) based polymer bonded explosives (PBXs) with ethylenevinylacetate copolymer (EVA), fluorine (F2641), hydroxyl-terminated polybutadiene (HTPB), and styrene butadiene styrene block copolymer (SBS). The binding energies between FOX-7 and the four polymer binders are different, of which the descending order is FOX-7/HTPB ≈ FOX-7/SBS > FOX-7/EVA > FOX-7/F2641. Furthermore, the (002) surface of FOX-7 has the strongest interaction with the four polymers. The mechanical properties (elastic moduli and Poisson’s ratio) of pure FOX-7 and FOX-7 based PBXs were obtained. The results show that the descending order of the ability of polymer binders to improve plasticity of PBXs is SBS > F2641 > EVA > HTPB. The formability of FOX-7 based PBXs is better than that of pure FOX-7, as the order of FOX-7/SBS > FOX-7/EVA > FOX-7/F2641 > FOX-7/HTPB > FOX-7 shows. Poisson’s ratio of SBS is the highest. The calculated detonation performances for pure FOX-7 and FOX-7 based PBXs show that the detonation properties of explosives slightly decreases when the mass ratio of binder is about 5%. All the theoretical detonation velocities of FOX-7 based PBXs are higher than 8500 m/s. [ABSTRACT FROM AUTHOR]

A pair of uranyl complexes incorporating tetrahydrosalen and N,N-dimethyltetrahydrosalen ligands are synthesized and studied. These new ligands, with saturated secondary and tertiary amines, exhibit higher chemostability than the prototype Schiff base (salen) structure, especially under acidic conditions. As shown by X-ray diffraction crystallography, the coordination geometry of uranium in these new complexes is a distorted pentagonal bipyramid. Interestingly, UO2([H4]-salen), comprising the tetrahydrosalen ligand, forms a dimeric structure in the crystals, with two subunits held together by sharing one of the two phenoxy oxygen atoms from each subunit, whereas UO2([H2Me2]-salen) with the N,N-dimethyltetrahydrosalen ligand is in the monomer state, with a solvent molecule coordinated to uranium to complete the penta-coordination configuration. Moreover, as revealed by UV/Vis spectroscopy using the colorimetry method, these hydrogenated salen ligands exhibit comparable, or even higher, binding affinities toward uranyl than the prototype Schiff base salen ligand in weakly basic solution. [ABSTRACT FROM AUTHOR]

• The radial distribution function analyses and σ-profile were performed to explore the interactions between solvents and β-HMX and behavior of molecules in solvents. • The effect of solvent system on the morphology of β-HMX was systematically studied. • The simulation results were in good agreement with the microscopic morphologies of β-HMX characterized by SEM. Based on the effect of different solvents on the growth rate of crystal surfaces, the binary and ternary systems exhibited the advantage of controlling the morphology of the crystals by adjusting the solvent ratio. Inspired by this idea, the crystal morphologies of β-HMX in the binary systems (propylene carbonate-water, acetone–water, dimethyl sulfoxide-water) and ternary systems (propylene carbonate-acetone–water, propylene carbonate-dimethyl sulfoxide-water) are predicted based on the modified attachment energy (MAE) model. The morphological simulation results of β-HMX were in good agreement with the microscopic morphologies obtained by SEM. The σ-profile peaks of HMX are distributed in the HB-donor and the nonpolar regions, and indicates HMX can provide hydrogen bonding. The radial distribution function (RDF) analysis shows that solvent molecule adsorption on β-HMX molecules is via solvent-crystal face interactions of van der Waals interaction, hydrogen bonding and electrostatic interaction. [ABSTRACT FROM AUTHOR]

Hydrophobic AlCoCrFeNi high-entropy alloy (HEA) was prepared by electrochemical dealloying using 5% of weight percent H 2 SO 4 aqueous solution at low temperature. The results of energy-dispersive spectrometer (EDS), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) analyses revealed that the element contents of Al and Ni were greatly reduced after dealloying treatment, leading to the increase of body centered cubic (BCC, Fe-Cr) phase and consequently, the achievement of the protective barrier of Cr- enriched oxide film on the substrate surface. The static water contact angle increased with the extension of dealloying period and reached a maximum value of 127 ± 1°, showing pronounced hydrophobic performance after dealloying treatment. Meanwhile, the AlCoCrFeNi HEA specimens showed excellent mechanical properties involved compressive strength and micro-hardness. Compared with the as-cast AlCoCrFeNi HEA, the HEA specimens after dealloying treatment exhibited superior corrosion resistance in an acidic aqueous solution of 3-nitro-1, 2, 4-triazole-5-one (NTO) aqueous solutions confirmed by potentiodynamic polarization tests and electrochemical impedance spectra (EIS) analyses, which was credited to the Cr- and Fe- enriched oxide and hydrophobic surface. The raw/processed data required to reproduce these findings cannot be shared at this time as the data also forms part of an ongoing study. [Display omitted] • Hydrophobic AlCoCrFeNi HEAs with superior corrosion resistance were prepared. • Aggregation of nanoscale rod-like particles enhance the surface hydrophobicity. • Structures with the "lotus effect" were found to prevent detection of H 2 O and NTO. • The protective barrier of Cr-rich oxides against NTO aqueous solution was proved. [ABSTRACT FROM AUTHOR]