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The long-standing performance-stability contradiction issue of high energy density materials (HEDMs) is of extremely complex and multi-parameter nature. Herein, machine learning was employed to handle 28 feature descriptors and 5 ...
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The long-standing performance-stability contradiction issue of high energy density materials (HEDMs) is of extremely complex and multi-parameter nature. Herein, machine learning was employed to handle 28 feature descriptors and 5 properties of detonation and stability of 153 HEDMs, wherein all 21,648 data used were obtained through high-throughput crystal-level quantum mechanics calculations on supercomputers. Among five models, namely, extreme gradient boosting regression tree (XGBoost), adaptive boosting, random forest, multi-layer perceptron, and kernel ridge regression, were respectively trained and evaluated by stratified sampling and 5-fold cross-validation method. Among them, XGBoost model produced the best scoring metrics in predicting the detonation velocity, detonation pressure, heat of explosion, decomposition temperature, and lattice energy of HEDMs, and XGBoost predictions agreed best with the 1,383 experimental data collected from massive literatures. Feature importance analysis was conducted to obtain data-driven insight into the causality of the performance-stability contradiction and delivered the optimal range of key features for more efficient rational design of advanced HEDMs.
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摘要 :
Performance-stability contradiction of high-energy-density materials (HEDMs) is a long-standing puzzle in the field of chemistry and material science. Bridging the gap that exists between detonation performance of new HEDMs and th...
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Performance-stability contradiction of high-energy-density materials (HEDMs) is a long-standing puzzle in the field of chemistry and material science. Bridging the gap that exists between detonation performance of new HEDMs and their stability remains a formidable challenge. Achieving optimal balance between the two contradictory factors is of a significant demand for deep-well oil and gas drilling, space exploration, and other civil and defense applications. Herein, supercomputers and latest quantitative computational strategies were employed and high-throughput quantum calculations were conducted for 67 reported HEDMs. Based on statistical analysis of large amounts of physico-chemical data, in-crystal interspecies interactions were identified to be the one that provokes the performance-stability contradiction of HEDMs. To design new HEDMs with both good detonation performance and high stability, the proposed systematic and comprehensive strategies must be satisfied, which could promote the development of crystal engineering of HEDMs to an era of theory-guided rational design of materials.
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Interaction between an organic molecular solute and its hydrating H_2O molecules is of great importance to processes varying from cryopreservation, denaturation of protein and DNA, and drug-cell interaction, to chemical, healthcar...
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Interaction between an organic molecular solute and its hydrating H_2O molecules is of great importance to processes varying from cryopreservation, denaturation of protein and DNA, and drug-cell interaction, to chemical, healthcare, and food and pharmaceutical sciences and technologies. However, the nature and functionality of the interfacial states, at the sub-molecular level, are particularly poorly known. On the views of solvation charge injection, electronic polarization, and bonding network disruption, we show experimental evidence for the interfacial supersolidity and its functionality on the performance of solutions. The asymmetrically distributed lone pairs and protons of the molecular solute interact with their unlike or alike of its hydrating H_2O molecules to initiate the O:H attraction, H ↔ H repulsion or O:⇔:O compression associated with the molecule dipolar polarization, and solute-solute repulsion, without involvement of charge sharing or regular bond formation. Polarization lengthens the hydrating O:H and shortens the H-O, and repulsion does however the partitioned O:H-O bond contrastingly, which not only enriches the THz phonons but also results in the interfacial supersolidity characterized at H-O oscillating frequency ～3450 cm~(-1). Solvation investigation of acids, alcohols, aldehydes, glycines, and sugars confirmed the prediction of the interfacial supersolidity and estimation of hydration cell size and the involvement of solute-solute repulsion. The solute dipolar polarizability distorts and the interfacial H ↔ H or O:⇔:O repulsivity disrupts the hydrogen bonding network. The bond relaxation, polarization, structure distortion, and network disruption modulate the hydrophilicity, surface stress, solubility, and solution viscosity. Findings not only improve the comprehension of the dynamics of molecular hydration and the functionality of the solutions but also offer efficient spectral means for identification and quantification of the interfacial hydration cell size and its supersolidity.
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Abstract Superlubricity means non-sticky and frictionless when two bodies are set contacting motion. Although this occurrence has been extensively investigated since 1859 when Faraday firstly proposed a quasiliquid skin on ice, th...
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Abstract Superlubricity means non-sticky and frictionless when two bodies are set contacting motion. Although this occurrence has been extensively investigated since 1859 when Faraday firstly proposed a quasiliquid skin on ice, the mechanism behind the superlubricity remains uncertain. This report features a consistent understanding of the superlubricity pertaining to the slipperiness of ice, self-lubrication of dry solids, and aqueous lubricancy from the perspective of skin bond-electron-phonon adaptive relaxation. The presence of nonbonding electron polarization, atomic or molecular undercoordination, and solute ionic electrification of the hydrogen bond as an addition, ensures the superlubricity. Nonbond vibration creates soft phonons of high magnitude and low frequency with extraordinary adaptivity and recoverability of deformation. Molecular undercoordination shortens the covalent bond with local charge densification, which in turn polarizes the nonbonding electrons making them localized dipoles. The locally pinned dipoles provide force opposing contact, mimicking magnetic levitation and hovercraft. O:H?O bond electrification by aqueous ions has the same effect of molecular undercoordination but it is throughout the entire body of the lubricant. Such a Coulomb repulsivity due to the negatively charged skins and elastic adaptivity due to soft nonbonding phonons of one of the contacting objects not only lowers the effective contacting force but also prevents charge from being transited between the counterparts of the contact. Consistency between theory predictions and observations evidences the validity of the proposal of interface elastic Coulomb repulsion that serves as the rule for the superlubricity of ice, wet and dry frictions, which also reconciles the superhydrophobicity, superlubricity, and supersolidity at contacts.
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Capacitive micromachined ultrasonic transducer (MUT) technology is a prime candidate for next generation imaging systems. Medical and underwater imaging and the nondestructive evaluation (NDE) societies have expressed growing inte...
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Capacitive micromachined ultrasonic transducer (MUT) technology is a prime candidate for next generation imaging systems. Medical and underwater imaging and the nondestructive evaluation (NDE) societies have expressed growing interest in cMUTs over the years. Capacitive micromachined ultrasonic transducer technology is expected to make a strong impact on imaging technologies, especially volumetric imaging, and to appear in commercial products in the near future. This paper focuses on fabrication technologies for cMUTs and reviews and compares variations in the production processes. We have developed two main approaches to the fabrication of cMUTs: the sacrificial release process and the recently introduced wafer-bonding method. This paper gives a thorough review of the sacrificial release processes, and it describes the new wafer-bonding method in detail. Process variations are compared qualitatively and quantitatively whenever possible. Through these comparisons, it was concluded that wafer-bonded cMUT technology was superior in terms of process control, yield, and uniformity. Because the number of steps and consequent process time were reduced (from six-mask process to four-mask process), turn-around time was improved significantly.
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We report experimental results from a comparative study on collapsed region and conventional region operation of capacitive micromachined ultrasonic transducers (CMUTs) fabricated with a wafer bonding technique. Using ultrasonic p...
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We report experimental results from a comparative study on collapsed region and conventional region operation of capacitive micromachined ultrasonic transducers (CMUTs) fabricated with a wafer bonding technique. Using ultrasonic pulse-echo and pitch-catch measurements, we characterized single elements of 1-D CMUT arrays operating in oil. The experimental results from this study agreed with the simulation results: a CMUT operating in the collapsed region produced a higher maximum output pressure than a CMUT operated in the conventional region at 90% of its collapse voltage (3 kPa/V vs. 16.1 kPa/V at 2.3 MHz). While the pulse-echo fractional bandwidth (126%) was higher in the collapsed region operation than in the conventional operation (117%), the pulse-echo amplitude in collapsed region operation was 11 dB higher than in conventional region operation. Furthermore, within the range of tested bias voltages, the output pressure monotonously increased with increased bias during collapsed region operation. It was also found that in the conventional mode, short AC pulses (larger than the collapse voltage) could be applied without collapsing the membranes. Finally, while no significant difference was observed in reflectivity of the CMUT face between the two regions of operation, hysteretic behavior of the devices was identified in the collapsed region operation
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Diabetic kidney disease (DKD) is a major microvascular complication of diabetes mellitus (DM) and is closely associated to programmed cell death. However, the complex mechanisms of necroptosis, an alternative cell death pathway, i...
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Diabetic kidney disease (DKD) is a major microvascular complication of diabetes mellitus (DM) and is closely associated to programmed cell death. However, the complex mechanisms of necroptosis, an alternative cell death pathway, in DKD pathogenesis are yet to be elucidated. This study indicates that necroptosis is involved in DKD induced by high glucose (HG) both in vivo and in vitro. HG intervention led to the activation of RIPK1/RIPK3/MLKL signaling, resulting in renal tissue necroptosis and proinflammatory activation in streptozotocin/high-fat diet- (STZ/HFD-) induced diabetic mice and HG-induced normal rat kidney tubular cells (NRK-52E). We further found that in HG-induced NRK-52E cell, necroptosis might, at least partly, depend on the levels of reactive oxygen species (ROS). Meanwhile, ROS participated in necroptosis via a positive feedback loop involving the RIPK1/RIPK3 pathway. In addition, blocking RIPK1/RIPK3/MLKL signaling by necrostatin-1 (Nec-1), a key inhibitor of RIPK1 in the necroptosis pathway, or antioxidant N-acetylcysteine (NAC), an inhibitor of ROS generation, could effectively protect the kidney against HG-induced damage, decrease the release of proinflammatory cytokines, and rescue renal function in STZ/HFD-induced diabetic mice. Inhibition of RIPK1 effectively decreased the activation of RIPK1-kinase-/NF- κ B-dependent inflammation. Collectively, we demonstrated that high glucose induced DKD via renal tubular epithelium necroptosis, and Nec-1 or NAC treatment downregulated the RIPK1/RIPK3/MLKL pathway and finally reduced necroptosis, oxidative stress, and inflammation. Thus, RIPK1 may be a therapeutic target for DKD.
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Capacitive micromachined ultrasonic transducers (CMUTs) featuring piston-shaped membranes (piston CMUTs) were developed to improve device performance in terms of transmission efficiency, reception sensitivity, and fractional bandw...
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Capacitive micromachined ultrasonic transducers (CMUTs) featuring piston-shaped membranes (piston CMUTs) were developed to improve device performance in terms of transmission efficiency, reception sensitivity, and fractional bandwidth (FBW). A piston CMUT has a relatively flat active moving surface whose membrane motion is closer to ideal piston-type motion compared with a CMUT with uniformly thick membranes (classical CMUT). Piston CMUTs with a more uniform surface displacement profile can achieve high output pressure with a relatively small electrode separation. The improved device capacitance and gap uniformity also enhance detection sensitivity. By adding a center mass to the membrane, a large ratio of second-order resonant frequency to first-order resonant frequency was achieved. This improved the FBW. Piston CMUTs featuring membranes of different geometric shapes were designed and fabricated using wafer bonding. Fabricating piston CMUTs is a more complex process than fabricating CMUTs with uniformly thick membranes. However, no yield loss was observed. These devices achieved ~100% improvement in transduction performance (transmission and reception) over classical CMUTs. For CMUTs with square and rectangular membranes, the FBW increased from ~110% to ~150% and from ~140% to ~175%, respectively, compared with classical CMUTs. The new devices produced a maximum output pressure exceeding 1 MPa at the transducer surface. Performance optimization using geometric membrane shape configurations was the same in both piston CMUTs and classical CMUTs.
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Introduces a new method for fabricating capacitive micromachined ultrasonic transducers (CMUTs) that uses a wafer bonding technique. The transducer membrane and cavity are defined on an SOI (silicon-on-insulator) wafer and on a pr...
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Introduces a new method for fabricating capacitive micromachined ultrasonic transducers (CMUTs) that uses a wafer bonding technique. The transducer membrane and cavity are defined on an SOI (silicon-on-insulator) wafer and on a prime wafer, respectively. Then, using silicon direct bonding in a vacuum environment, the two wafers are bonded together to form a transducer. This new technique, capable of fabricating large CMUTs, offers advantages over the traditionally micromachined CMUTs. First, forming a vacuum-sealed cavity is relatively easy since the wafer bonding is performed in a vacuum chamber. Second, this process enables better control over the gap height, making it possible to fabricate very small gaps (less than 0.1 /spl mu/m). Third, since the membrane is made of single crystal silicon, it is possible to predict and control the mechanical properties of the membrane to within 5%. Finally, the number of process steps involved in making a CMUT has been reduced from 22 to 15, shortening the device turn-around time. All of these advantages provide repeatable fabrication of CMUTs featuring predictable center frequency, bandwidth, and collapse voltage.
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The aim of this study was to investigate the hypoglycemic activity of phenols extracted from Pleioblastus amarus Keng shells PASs , and to isolate and identify the possible components.of which o-coumaric acid, ferulic acid, querce...
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The aim of this study was to investigate the hypoglycemic activity of phenols extracted from Pleioblastus amarus Keng shells PASs , and to isolate and identify the possible components.of which o-coumaric acid, ferulic acid, quercetin-3-0-rhamnoside, and apigenin-7-0-glucoside exhibited a strong affinity with α-glucosidase and were identified as potential The results revealed that, Pleioblastus amarus Keng shell phenols PASP displayed hypoglycemic activity in vitro, inhibiting α-glucosidase IC50?=?0.158?±?0.002?mg/mL while improving glucose consumption in insulin-resistant IR HepG2 cells, as well as the intracellular glycogen content and hexokinase HK and pyruvate kinase PK activity. Twelve phenolic compounds were detected by UHPLC-Q-TOF-MS, α-glucosidase inhibitors AGIs . This study suggests that PASs, as a by-product, has the potential to become a new raw material source for hypoglycemic functional food, providing an application prospect for commonly considered waste product.
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