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Various subsets of a new thermodynamic perturbation expansion for simple liquids [PHYSICAL REVIEW E83, 021203 (2011)] is summed up by a new method to all orders which yield explicit formulas for the structure and thermodynamic of simple fluids. The formulas then have been tested successfully against computer simulations results for hard-core Yukawa potential. [ABSTRACT FROM AUTHOR]

Sluice gates are widely used for flow control in open channels. Flow under a gate is complicated with a rapidly varying free surface and dynamic pressure distribution. Due to this complexity, most of the studies to date are based on physical models. In the present study the flow under sluice gates on a at bed is modeled numerically. Owing to the capabilities of SPH model, in simulating rapidly varied free surface flows, this Lagrangian method was applied in the present study. The SPH model was further developed by introducing IXSPH and an innovative method was proposed to simulate the constant in flow discharge. The present model results for free surface profile, as well as velocity and pressure field indicated good agreement with experimental and existing Eulerian numerical results. In the present work, the contraction and discharge coefficients were also captured for different opening ratios and gate inclinations. This study shows the ability of the developed SPH model as a useful tool in designing hydraulic structures. [ABSTRACT FROM AUTHOR]

Previous studies on syntheses of metal-organic frameworks (MOFs) for photocatalytic CO 2 reduction are mainly focused on the exquisite control over the net topology and the functionality of metal clusters/organic building blocks. This contribution demonstrates that the rational design of MOF-based photocatalyst can be further extended to the hierarchical structure at micrometer scales well beyond the conventional MOF design at the molecular level. By taking advantage of the disparity of two selective MOFs in nucleation kinetics, a hierarchical core-shell MOF@MOF structure is successfully constructed through a simple one-pot synthesis. Besides inheriting the high porosity, crystallinity, and robustness of parent MOFs, the obtained heterojunction exhibits extended photoresponse, optimized band alignment with large overpotential, and greatly enhanced photogenerated charge separation, which would be hardly realized by the merely molecular-level assembly. As a result, the challenging overall CO 2 photoreduction is achieved, which generates a record high HCOOH production (146.0 µmol/g/h) without using any sacrificial reagents. Moreover, the core-shell structure exhibits a more effective use of photogenerated electrons than the individual MOFs. This work shows that harnessing the hierarchical architecture of MOFs present a new and effective alternative to tuning the photocatalytic performance at a mesoscopic level., (© 2022 Wiley-VCH GmbH.)

Porous materials have been investigated as efficient photochromic platforms for detecting hazardous radiation, while the utilization of hydrogen bonded organic frameworks (HOFs) in this field has remained intact. Herein, two HOFs were synthesized through self-assembly of tetratopic viologen ligand and formic acid (PFC-25, PFC-26), as a new class of "all-organic" radiochromic smart material, opening a gate for HOFs in this field. PFC-26 is active upon both X-ray and UV irradiation, while PFC-25 is only active upon X-ray irradiation. The same building block yet different radiochromic behaviors of PFC-25 and PFC-26 allow us to gain a deep mechanistic understanding of the factors that control the detection specificity. Theoretical and experimental studies reveal that the degree of π-conjugation of viologen ligand is highly related to the threshold energy of triggering a charge transfer, therefore being a vital factor for the particularity of radiochromic materials. Thanks to its convenient processibility, nanoparticle size, and UV silence, PFC-25 can be further fabricated into a portable naked-eye sensor for X-ray detection, which shows obvious color change with the merits of high transmittance contrast, good sensitivity (reproducible dose threshold of 3.5 Gy), and excellent stability. The work exhibits the promising practical potentials of HOF materials in photochromic technology., (© 2021 Wiley-VCH GmbH.)

A rapid and efficient protocol to fused pentacyclic compounds, the chromeno[3',4':3,4]pyrido[2,1-a]isoquinolines, via a diastereoselective 1,4-dipolar cycloaddition reaction of isoquinoline, dialkyl acetylenedicarboxylates, and 3-acetyl coumarins, is described.

The SARS-CoV-2 pandemic is not only a threat to physical health but is also having severe impacts on mental health. Although increases in stress-related symptomatology and other adverse psycho-social outcomes, as well as their most important risk factors have been described, hardly anything is known about potential protective factors. Resilience refers to the maintenance of mental health despite adversity. To gain mechanistic insights about the relationship between described psycho-social resilience factors and resilience specifically in the current crisis, we assessed resilience factors, exposure to Corona crisis-specific and general stressors, as well as internalizing symptoms in a cross-sectional online survey conducted in 24 languages during the most intense phase of the lockdown in Europe (22 March to 19 April) in a convenience sample of N = 15,970 adults. Resilience, as an outcome, was conceptualized as good mental health despite stressor exposure and measured as the inverse residual between actual and predicted symptom total score. Preregistered hypotheses (osf.io/r6btn) were tested with multiple regression models and mediation analyses. Results confirmed our primary hypothesis that positive appraisal style (PAS) is positively associated with resilience (p < 0.0001). The resilience factor PAS also partly mediated the positive association between perceived social support and resilience, and its association with resilience was in turn partly mediated by the ability to easily recover from stress (both p < 0.0001). In comparison with other resilience factors, good stress response recovery and positive appraisal specifically of the consequences of the Corona crisis were the strongest factors. Preregistered exploratory subgroup analyses (osf.io/thka9) showed that all tested resilience factors generalize across major socio-demographic categories. This research identifies modifiable protective factors that can be targeted by public mental health efforts in this and in future pandemics.

We would like to show that what has been presented in the paper by Kim, Kim, and Seong [J. Chem. Phys, 135, 034505 (2011)] is nothing but an unnecessarily complicated version of (optimized) random phase approximation., (© 2012 American Institute of Physics)

A new method is devised to derive a thermodynamic perturbation theory that is suitable for short-ranged potentials. We have calculated structure and thermodynamic of short-ranged square-well potential with good agreement with computer simulation data even at low temperatures. We have also compared the results with other perturbation theories. It is found that the proposed theory gives better results when used to compute the structure and thermodynamic of short-ranged hard-core potentials.

A penetrable sphere fluid is modeled using the effective hard sphere fluid and its known structure and thermodynamics. It is observed that the obtained equation of state and the radial distribution function are in fairly good agreement with computer simulation data both at low temperatures and/or low densities.