[en] Highlights: • Developed a post-disruption management (PODIM) framework to improve resilience. • Developed a mathematical programming model that coordinates recovery agents. • Employed stochastic optimization techniques to handles uncertainties in restoration. • Applied risk-averse optimization to derive more reliable random outcomes. • Demonstrated the efficacy of the PODIM framework with a power system case study. With the growth of complexity and extent, large scale interconnected network systems, e.g., transportation networks or infrastructure networks, become more vulnerable to external disturbances. Hence, managing potential disruptive events during the design, operating, and recovery phase of an engineered system and therefore improving the system’s resilience is an important yet challenging task. To ensure system resilience after the occurrence of failure events, this study proposes a mixed-integer linear programming (MILP) based restoration framework using heterogeneous dispatchable agents. The scenario-based stochastic optimization (SO) technique is adopted to deal with the inherent uncertainties imposed on the recovery process from nature. Moreover, different from conventional SO using deterministic equivalent formulations, the CVaR risk measure is implemented for this study because of the temporal sparsity of the decision making in applications such as the recovery from extreme events. The resulting restoration framework involves a large-scale MILP problem and thus an adequate decomposition technique i.e. modified Lagrangian dual decomposition, is also employed to achieve tractable computational complexity. Case study results based on the IEEE 37-bus test feeder demonstrate the benefits of using the proposed framework for resilience improvement as well as the advantages of adopting SO formulations.

[en] Highlights: • Errors are found in the published coefficients for modified Apelblat equation. • Larger difference is found between our back-calculated data and that given in published paper. • Correct parameter’s values for the modified Apelblat equation are presented. -- Abstract: Errors are discovered regarding the published equation coefficients of Fan and co-workers [J. Chem. Thermodynamics 58 (2013) 288–291] for mathematically describing the solubility behavior of evodiamine in neat solvents using the modified Apelblat equation. The back-calculated values using the published equation coefficients are not the mole fraction solubility as stated in the published paper. What’s more, the parameters in the modified Apelblat equation were re-analysed according to the experimental solubility data.

[en] We investigated the electronic properties of arsenene and antimonene heterobilayer under strain and external electric field by the first-principles calculation method. The appropriate biaxial strain(ε = −5%) and E-field(E = −1.0 and 0.07 V Å⁻¹) of As/Sb bilayer convert the heterostructure from semiconductor to metal. The transition is caused by the sensitivity of the interlayer coupling and charge distribution on each layer of As/Sb heterobilayer. With the change of biaxial strain, the alterations of the orbital states in each layer present synchronous tendency. In contrast, the electronic occupation under E-field intensities is mostly contributed by the layer of Sb atoms. It is remarkable that a double-peak curve is occurred in band gaps as the function of intensities when negative E-field applied. The mechanism of tuning band structures affected by strain and electric field is also discussed. (paper)

[en] Highlights: • Errors are found in model coefficients for mathematical representations. • Jouyban-Acree model coefficients fail to describe solubility for ethyl acetate + DMF. • λh equation coefficients give very poor back-calculations for neat ethyl acetate. • Coefficients of Jouyban-Acree model and λh equation were re-ananlyzed. -- Abstract: The published model coefficients of Zhang and co-workers [J. Chem. Thermodynamics 94 (2016) 1–6] were discussed for mathematically describing the solubility of rivaroxaban (form I) by using the Jouyban-Acree model in binary mixture of ethyl acetate with N,N-dimethylformamide and Buchowski (λh) equation in the three solvent mixtures. The published model coefficients fail to describe the mole fraction solubility as stated in the published paper. The model coefficients are re-analyzed by using the Jouyban-Acree model and Buchowski (λh) equation based on the authors’ experimental solubility data.

[en] Highlights: • Dinitolmide solubility in twelve neat and three mixed solvents was determined and correlated. • Solvent effect was studied based on solute-solvent and solvent-solvent interactions. • Preferential solvation of dinitolmide in mixtures were derived by IKBI method. • Transfer properties were derived based on the solubility data. -- Abstract: The dinitolmide solubility in twelve pure solvents such as methanol, ethanol, n-propanol, isopropanol, n-butanol, ethylene glycol (EG), ethyl acetate, dimethyl sulfoxide (DMSO), acetonitrile, cyclohexane, 1,4-dioxane and water and co-solvent mixtures of ethanol (1) + water (2), isopropanol (1) + water (2) and EG (1) + water (2) was studied by using a saturation shake-flask method over the temperatures from 283.15 K to 328.15 K under local atmospheric pressure p = 101.2 kPa. It was highest in solvent DMSO and lowest in solvent water. The achieved solubility data in monosolvents was mathematically described through the modified Apelblat equation; and in the binary mixtures, the Jouyban-Acree model. For the monosolvents, the maximum values of root-mean-square deviation and relative average deviation were 2.71 × 10⁻⁴ and 1.27%, respectively; and for the binary solvent mixtures, 0.276 × 10⁻⁴ and 1.46%. The solubility was correlated to KAT parameters and cavity term based on linear solvation energy relationships concept to investigate on the solvent effect. Results showed that the solubility in monosolvents depended significantly upon the Hildebrand parameter and nonspecific dipolarity/polarizability interactions. Quantitative values for the local mole fraction of ethanol (isopropanol or EG) and water around the dinitolmide were computed by using the Inverse Kirkwood–Buff integrals method. Dinitolmide was preferentially solvated by water in water-rich compositions; while in the intermediate and co-solvent-rich compositions for the aqueous mixtures of ethanol (isopropanol or EG), dinitolmide is preferentially solvated by the co-solvent. The preferential solvation magnitude of dinitolmide was higher in isopropanol mixtures than that in the other two solvent mixtures. Furthermore, transfer Gibbs free energy (Δ_trG^o), enthalpy (Δ_trH^o), and entropy (Δ_trS^o) were deduced, demonstrating that the solubilization capacity was more favorable in the intermediate concentration of ethanol (isopropanol or EG).

[en] Lithium-oxygen batteries possess an extremely high theoretical energy density, rendering them a prime candidate for next-generation secondary batteries. However, they still face multiple problems such as huge charge polarization and poor life, which lay a significant gap between laboratory research and commercial applications. In this work, we adopt 15-crown-5 ether (C15) as solvent to regulate the generation of discharge products in lithium-oxygen batteries. The coronal structure endows C15 with strong affinity to Li${}^{+}$, firmly stabilizes the intermediate LiO${}_2$ and discharge product Li${}_2$O${}_2$. Thus, the crystalline Li${}_2$O${}_2$ is amorphized into easily decomposable amorphous products. The lithium-oxygen batteries assembled with 0.5 M C15 electrolyte show an increased discharge capacity from 4.0 mAh cm${}^{-<!--\; ???\; -->2}$ to 5.7 mAh cm${}^{-<!--\; ???\; -->2}$ and a low charge overpotential of 0.88 V during the whole lifespan at 0.05 mA cm${}^{-<!--\; ???\; -->2}$. The batteries with 1 M C15 electrolyte can cycle stably for 140 cycles. Furthermore, the amorphous characteristic of Li${}_2$O${}_2$ product is preserved when matched with redox mediators such as LiI, with the charge polarization further decreasing to 0.74 V over a cycle life of 190 cycles. This provides new possibilities for electrolyte design to promote Li${}_2$O${}_2$ amorphization and reduce charge overpotential in lithium-oxygen batteries. (© 2024 Wiley-VCH GmbH)

[en] Highlights: • Constructed a system to implement a process of low temperature oxidation of coal. • Selected back propagation neural network and Bayesian Regularization algorithm. • Predicted the temperature and CO concentration fields. To prevent coal spontaneous combustion, it is critical to accurately simulate and predict the low-temperature oxidation process of coal. In this study, an experiment system was constructed to investigate the temperature and gas concentration of two typical coals during low temperature oxidation. The back propagation neural network (BPNN) was proposed to simulate this process under six factors, including activation energy, void fraction, moisture content, air flow rate, stacking time and location of measuring point. The average relative error of oxygen concentration, temperature and CO concentration are 1.34 %, 1.09 % and 1.15 %, respectively. Besides, the statistical performance indicators are precise. Most importantly, the predicted temperature and gas concentration fields can be utilized to analyze coal spontaneous combustion process which allows us to track down the crucial factors on spontaneous combustion. By applying our BPNN modeling method, the odds of coal spontaneous combustion can be lowered.

[en] Powdery hexagonal boron nitride (h-BN), as an important material for electrochemical energy storage, has been typically synthesized in bulk and one/two-dimensional (1/2D) nanostructured morphologies. However, until now, no method has been developed to synthesize powdery three-dimensional (3D) h-BN. This work introduces a novel NaCl-glucose-assisted strategy to synthesize micron-sized 3D h-BN with a honeycomb-like structure and its proposed formation mechanism. We propose that NaCl acts as the template of 3D structure and promotes the nitridation reaction by adsorbing NH${}_3$. Glucose facilitates the homogeneous coating of boric acid onto the NaCl surface via functionalizing the NaCl surface. During the nitridation reaction, boron oxides (BO${}_4$ and BO${}_3$) form from a dehydration reaction of boric acid, which is then reduced to O${}_2$-B-N and O-B-N${}_2$ intermediates before finally being reduced to BN${}_3$ by NH${}_3$. When incorporated into polyethylene oxide-based electrolytes for Li metal batteries, 5 wt % of 3D h-BN significantly enhances ionic conductivity and mechanical strength. Consequently, this composite electrolyte demonstrates superior electrochemical stability. It delivers 300 h of stable cycles in the Li//Li cell at 0.1 mA cm${}^{-<!--\; ???\; -->2}$ and retains 89 % of discharge capacity (138.9 mAh g${}^{-<!--\; ???\; -->1}$) after 100 cycles at 1 C in the LFP//Li full cell. (© 2024 The Authors. Angewandte Chemie International Edition published by Wiley-VCH GmbH)