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With the computing power of High-Performance Computing (HPC) systems having stepped into the exascale era, more complex problems can be solved with scientific applications on a large scale. However, due to the significant performance gap between computing nodes and storage subsystems, suboptimal design for the Input/Output (I/O) module will significantly impede the efficiency of scientific applications, especially for the ubiquitous atmosphere applications. Two-phase I/O implemented in N-to-1 mode creates a serious bottleneck that hinders the scalability for the Model for Prediction Across Scales-Atmosphere (MPAS-A) on the new generation Sunway supercomputer. To address the I/O problem, we apply a custom data reorganization method to enable N-to-M I/O mode to exploit the parallel file system's performance and limit the data transfer among MPI ranks to a restricted scope to alleviate communication overhead. Moreover, we have conducted several methods to accelerate the computations, including the redesign for tracer transport, a hybrid buffering scheme, and a three-level parallelization scheme, which allows MPAS-A to use all heterogeneous computing resources efficiently. Experimental results show admirable scalability and efficiency of our I/O method, which achieves speedups of 41× and 58.9× for input and output compared with the raw I/O method on 30,000 MPI ranks. By scaling MPAS-A to 39 million heterogeneous cores, we demonstrate the necessity of a well-constructed I/O module for a real-world atmosphere application. Speed tests show that our optimization methods obtain good results for computations, and MPAS-A achieves a speed of 0.82 Simulated Day per Hour (SDPH) and 0.76 parallel efficiency of strong scaling with 600,000 MPI ranks. [ABSTRACT FROM AUTHOR]

Functional supramolecular gel materials have potential applications in sensors, optical switches, artificial antennae, drug delivery and so on. In this paper, quinoline‐cored poly(aryl ether) dendritic organogelators were designed, synthesized and fully characterized. The gelation behaviour of the dendritic organogelator was tested in organic solvents, mixed solvents and ionic liquids. The dendron Q‐G1 was found to be an efficient and versatile organogelator toward various apolar and polar organic solvents with the critical gelation concentrations (CGCs) approaching 1.2×10−2 mol/L, indicating one dendritic organogelator could immobilize 1.2×103 solvent molecules in the organogel network. Interestingly, these dendrons exhibited excellent gel formation in ionic liquids. Notably, these dendritic organogels were found to display multiple stimuli‐responsive properties toward external stimuli including heat, ultrasound and shear stress, with a reversible sol‐gel phase transition. In addition, the dendritic organogel could effectively adsorb heavy metals and organic dyes. The removal rate of Pb2+ was up to 20% and the adsorption rate for Rhodamine B was as high as 89%. [ABSTRACT FROM AUTHOR]

While the integration of supramolecular principles in catalysis attracts increasing attention, a direct comparative assessment of the resulting systems catalysts to work out distinct characteristics is often difficult. Herein is reported how the broad responsiveness of ether cyclizations to diverse inputs promises to fill this gap. Cyclizations in the confined, π‐basic and Brønsted acidic interior of supramolecular capsules, for instance, are found to excel with speed (exceeding general Brønsted acid and hydrogen‐bonding catalysts by far) and selective violations of the Baldwin rules (as extreme as the so far unique pnictogen‐bonding catalysts). The complementary cyclization on π‐acidic aromatic surfaces remains unique with regard to autocatalysis, which is shown to be chemo‐ and diastereoselective with regard to product‐like co‐catalysts but, so far, not enantioselective. [ABSTRACT FROM AUTHOR]

Edge computing has become one of the key enablers for ultra-reliable and low-latency communications in the industrial Internet of Things in the fifth generation communication systems and is also a promising technology in the future sixth generation communication systems. In this work, we consider the application of edge computing to smart factories for mission critical task offloading through wireless links. In such scenarios, although high end-to-end delays from the generation to completion of tasks happen with low probability, they may incur severe casualties and property loss and should be seriously treated. Inspired by the risk management theory widely used in finance, we adopt the Conditional Value at Risk to capture the tail of the delay distribution. An upper bound of the Conditional Value at Risk is derived through analysis of the queues both at the devices and the edge computing servers. We aim to find out the optimal offloading policy taking into consideration both the average and the worst-case delay performance of the system. Given that the formulated optimization problem is a non-convex mixed integer nonlinear programming problem, a decomposition into subproblems is performed and a two-stage heuristic algorithm is proposed. The simulation results validate our analysis and indicate that the proposed algorithm can reduce the risk in both the queueing and end-to-end delay. [ABSTRACT FROM AUTHOR]

Anion‐π catalysis functions by stabilizing anionic transition states on aromatic π surfaces, thus providing a new approach to molecular transformation. The delocalized nature of anion–π interactions suggests that they serve best in stabilizing long‐distance charge displacements. Aiming therefore for an anionic cascade reaction that is as charismatic as the steroid cyclization is for conventional cation‐π biocatalysis, reported here is the anion‐π‐catalyzed epoxide‐opening ether cyclizations of oligomers. Only on π‐acidic aromatic surfaces having a positive quadrupole moment, such as hexafluorobenzene to naphthalenediimides, do these polyether cascade cyclizations proceed with exceptionally high autocatalysis (rate enhancements kauto/kcat >104 m−1). This distinctive characteristic adds complexity to reaction mechanisms (Goldilocks‐type substrate concentration dependence, entropy‐centered substrate destabilization) and opens intriguing perspectives for future developments. [ABSTRACT FROM AUTHOR]

Anion‐π catalysis functions by stabilizing anionic transition states on aromatic π surfaces, thus providing a new approach to molecular transformation. The delocalized nature of anion–π interactions suggests that they serve best in stabilizing long‐distance charge displacements. Aiming therefore for an anionic cascade reaction that is as charismatic as the steroid cyclization is for conventional cation‐π biocatalysis, reported here is the anion‐π‐catalyzed epoxide‐opening ether cyclizations of oligomers. Only on π‐acidic aromatic surfaces having a positive quadrupole moment, such as hexafluorobenzene to naphthalenediimides, do these polyether cascade cyclizations proceed with exceptionally high autocatalysis (rate enhancements kauto/kcat >104 m−1). This distinctive characteristic adds complexity to reaction mechanisms (Goldilocks‐type substrate concentration dependence, entropy‐centered substrate destabilization) and opens intriguing perspectives for future developments. [ABSTRACT FROM AUTHOR]

The whole evolution processes, from precursors to quantum dots (QDs), were in situ investigated by SAXS and UV-vis. Diphenylphosphine (HPPh2) accelerates the dissolution of zinc oleate lamellar mesophase in the presence of selenide tri-n-octylphosphine (SeTOP) at a low temperature of 40 °C via the equilibrium of SeTOP + HPPh2 ⇔ SePPh2H + TOP. [ABSTRACT FROM AUTHOR]

Increasing nitrogen (N) utilization and reducing N losses are a globally accepted strategy for N fertilizer application. However, little information has been reported on the fate of N when urea (U) and nitrification and/or urease inhibitors are used in black soils. Therefore, a two-year field experiment was conducted with three N fertilizer application treatments, including urea-only, urea combined with nitrification inhibitor (U+NI), urea combined with NI and urease inhibitor (UI) treatments. Maize (Zea mays L.) yield, N use efficiency, gas emissions, global warming potential (GWP), and apparent N loss were determined. Compared to the other treatments, the U+NI+UI treatment had the significantly (P < 0.05) highest maize yield (11.2 t ha-1), N recovery efficiency (44.5%), agronomic N efficiency (28.7 kg kg-1) and N partial factor productivity (75.8 kg kg-1). Moreover, the U+NI+UI treatment significantly (P < 0.05) reduced the peak of Ammonia (NH 3) volatilization and nitrous oxide (N 2 O) emissions, cumulative NH 3 volatilization and N 2 O emissions, and apparent N loss compared to the U treatment. Although there was no significant difference in cumulative N 2 O emissions between the U+NI+UI and U+NI treatments, the U+NI+UI treatment significantly (P < 0.05) reduced cumulative NH 3 volatilization by 55.3%, GWP by 16.2%, and apparent N loss by 28.2% compared to the U+NI treatment. Overall, the combination of urea with urease and inhibitors is a good practice to improve maize yield and N use efficiency while reducing environmental impacts in black soil. [Display omitted] • Nitrapyrin-NBPT combination had the lowest GHG, GWP and Nmin loss among N treatments. • Nitrapyrin combined with urea had the significantly highest NH 3 volatilization. • Nitrapyrin-NBPT combination had the highest maize yield, N uptake, N use efficiencies. [ABSTRACT FROM AUTHOR]

• LTTMs were screened for ethyl acetate-isopropanol separation using COSMO-SAC. • VLE data LTTMs-ethyl acetate-isopropanol are measured. • The intermolecular mechanism was studied by using QC calculations. Ethyl acetate and isopropanol, as essential chemical ingredients and organic solvents, play an important role in the industry. At atmospheric pressure, ethyl acetate and isopropanol form an azeotrope, which can be separated by extractive distillation. The choice of extractant is critical in extractive distillation. Low transition temperature mixtures (LTTMs), which are emerging as efficient green solvents, are used as extractants in this work. The effect of type and structure on separation performance were studied, and three LTTMs were selected for the separation of the ethyl acetate-isopropanol system. The vapor–liquid equilibrium (VLE) data of ethyl acetate-isopropanol-LTTMs was measured by experiments, and the results showed that when the mole fraction of LTTMs was 0.1, all three LTTMs could break the azeotrope of ethyl acetate and isopropanol, especially LTTM1 (tetrabutylammonium bromide: ethanolamine = 1:2) having the best selectivity. To acquire the binary interaction parameters, the NRTL model was used to fit the experimental data, and the regression data was in good agreement with the experimental data. In addition, a quantum chemical method was used to investigate the interactions between molecules to gain insights into the microscopic mechanism. Results showed that the weak hydrogen bonding and van der Waals forces are formed between ethyl acetate and other systems, while moderate or weak hydrogen bonding are formed between isopropanol and other systems. [ABSTRACT FROM AUTHOR]

With a cropping area of 7.0 million hm2, the black soil (Typic hapludoll) region of Northeast China plays a crucial role in food security to the regional and whole country. In fact, the application of chemical fertilizer is an effective and fast way to increase crop production in a relatively short time. Recently, organic manure application has almost disappeared because its application in cropping system is both labor-demanding and uneconomical. However, there is limited information on crop yields under long-term fertilization of organic and inorganic fertilizers in this rotation system. Nutrient input/output and balance in farmland is critical for nutrient management, scientific distribution and application of fertilizer resources, and improving nutrient use efficiency, etc. The study was conducted to reveal the difference of grain yield and nutrient balance based on the average crop yields, the variation trends of crop yields and apparent balance of soil nutrients under different long-term fertilization conditions in black soil, and to provide scientific references for establishing effective long-term fertilization mode and promoting the sustainable development of crop production. A long-term experiment with various fertilizations was carried out during 1979-2014 in a rotation system with wheat (Triticum Aestivium L.)-soybean (Glycine max Merr.)-maize (Zea mays L.) in black soil area of Northeast China. The experiment consisted of 5 treatments: non-fertilization (CK), conventional chemical fertilizer (wheat: N 150kg/hm2, P2O5 75 kg/hm2, soybean: N 75kg/hm2, P2O5 150 kg/hm2, corn: N 150kg/hm2, P2O5 75 kg/hm2, K2O 75kg/hm2, NPK), conventional horse manure (18 600 kg/hm2, M), conventional horse manure plus chemical fertilizer(the amount of chemical fertilizer was same as NPK, and the amount of horse manure was same as M), and 200% of the MNP (horse manure and chemical fertilizer, the amount was 2 times that of MNP, M2N2P2). The results showed that: 1) Compared with the treatment CK, long-term application of chemical fertilizers (NPK) or long-term application of chemical fertilizers combined with horse manure (MNPK, M2N2P2) increased average crop yield (from 1980 to 2014) by 82.5%-91.6% (wheat) and 35.6%-40.9% (maize), respectively. In respect of average crop yield of 35 years, the treatments displayed an order of M2N2P2 >MNPK > NPK >M, but no significant differences were observed between M2N2P2, MNPK and NPK. 2) The yields of wheat and maize in CK decreased by 13.93 and 42.61 kg/(hm2'a) respectively, while the yield of soybean in CK increased by 7.409 kg/(hm2'a) with the experiment going. It showed the yield trend of wheat, soybean and maize in the treatment with fertilization overall increased with the experiment going. 3) Under the conditions of our experiment, surplus of nitrogen and phosphorus appeared in soil in the treatments of NPK and MNPK, and the increasing amounts were 29.7 and 17.5 kg/hm2 for nitrogen, and 33.4 and 61.2 kg/hm2 for phosphorus, respectively. Potassium deficit of 30.4-73.0 kg/hm2 was observed in all treatments. Compared with NPK, the supplement of nitrogen and potassium could be improved by the combined application of organic manure and inorganic fertilizer (MNPK) by 12.2 and 27.6 kg/hm2, respectively. 4) Crop yield was significantly positively correlated with the contents of organic matter, available nitrogen, available phosphorus, accumulated precipitation and daily mean temperature in the growth period (P<0.05). 5) Based on the characteristics of nutrient balance, we proposed the method of fertilizer application, i.e. keeping application amount of nitrogen stable, reducing phosphorus amount and increasing potassium amount under rotation system of wheat, soybean and corn in black soil area. [ABSTRACT FROM AUTHOR]

• The corrosion inhibition efficiency of Ce@N-CDs was more than 95% at 200 mg/L. • The icorr of steel was reduced by one order of magnitude after adding Ce@N-CDs. • N-CDs adsorption film and Ce-containing film could effectively protect the steel. Ce and N elements were selected as dopants for modifying the surface of carbon dots to obtain a novel Ce@N-CDs inhibitor. The structure and inhibition ability of the as-obtained Ce@N-CDs were analyzed by Fourier-transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), and electrochemical workstation. The results showed that the Ce@N-CDs inhibitor exhibited good dispersion in solution with average particle size of about 3 ∼ 6 nm. Electrochemical measurements indicated that the corrosion resistance of metal (Q235 steel) in aggressive solution (1 M HCl) was greatly enhanced after adding Ce@N-CDs inhibitor. The inhibition efficiency was up to 96.4% when the addition amount of Ce@N-CDs was 200 mg/L. This inhibition effect was mainly due to the physicochemical adsorption and the formation of Ce-containing ligand complexes on corrosion interface, which was confirmed by the XPS analysis of corrosion product. [ABSTRACT FROM AUTHOR]

The catalytic asymmetric epoxidation of 2-arylidene-1,3-diketones using aqueous 30% H2O2 as oxidant has been successfully realized by a N, N′-dioxide-scandium(III) triflate [Sc(OTf)3] complex, giving the corresponding products in moderate to good yields (up to 85%) with excellent enantioselectivities (up to 99% ee) under mild reaction conditions without extra additives. [ABSTRACT FROM AUTHOR]

Highlydiastereo- and enantioselective [2 + 2]- and [4 + 2]-cycloadditionsof disubstituted ketenes were realized by chiral Lewis acid catalysis.A series of arylalkylketenes underwent the reaction smoothly withisatins and β,γ-unsaturated α-ketoesters, providingoptically active β-lactones and δ-lactones with vicinalchiral centers in excellent yields (up to 99%) and enantioselectivities(up to 99% ee), as well as exclusively high diastereoselectivitiesunder 0.2–2 mol % catalyst loading. [ABSTRACT FROM AUTHOR]

Designing high-performance, cost-effective, and durable electrocatalysts for hydrogen evolution reactions is essential and challenging. The design of electrode surface architecture to accomplish rapid gas bubble release is a promising strategy. Herein, we design a unique network-structured catalyst by constructing NiFe alloy on a submicron carbon fiber network substrate (NiFe/SCFN). The unique structure imparts superaerophobicity to NiFe/SCFN and facilitates gas bubbles removal, thereby accelerating mass transfer. Benefiting from electrode alloying, the hydrogen adsorption free energy was reduced to − 0.026 eV (Fe sites) and 0.077 eV (Ni sites) on the catalyst surface, improving the electronic conductivity. NiFe/SCFN achieves low overpotentials of 19.2 mV and 199 mV at 10 mA∙cm−2 and 100 mA∙cm−2 with excellent stability, owing to the unique network structure and the NiFe alloy's electronic structure. This work provides a new strategy for designing effective catalysts with transition metals. [Display omitted] • The unique network structure endows the catalyst superaerophobic characteristics. • The hydrogen adsorption free energy is reduced to ‐0.026 eV (Fe sites) and 0.077 eV (Ni sites). • NiFe/SCFN delivers an ultra-low overpotential (19.2 mV @10 mA∙cm‐2) and shows excellent stability. [ABSTRACT FROM AUTHOR]

[Display omitted] During the era of global warming and highly urbanized development, extreme and high impact weather as well as air pollution incidents influence everyday life and might even cause the incalculable loss of life and property. Despite the vast development of atmospheric models, there still exist substantial numerical forecast biases objectively. To accurately predict extreme weather, severe air pollution, and abrupt climate change, numerical atmospheric model requires not only to simulate meteorology and atmospheric compositions simultaneously involving many sophisticated physical and chemical processes but also at high spatiotemporal resolution. Global integrated atmospheric simulation at spatial resolutions of a few kilometers remains challenging due to its intensive computational and input/output (I/O) requirement. Through multi-dimension-parallelism structuring, aggressive and finer-grained optimizing, manual vectorizing, and parallelized I/O fragmenting, an integrated Atmospheric Model Across Scales (iAMAS) was established on the new Sunway supercomputer platform to significantly increase the computational efficiency and reduce the I/O cost. The global 3-km atmospheric simulation for meteorology with online integrated aerosol feedbacks with iAMAS was scaled to 39,000,000 processor cores and achieved the speed of 0.82 simulation day per hour (SDPH) with routine I/O, which enabled us to perform 5-day global weather forecast at 3-km horizontal resolution with online natural aerosol impacts. The results demonstrate the promising future that the increasing of spatial resolution to a few kilometers with online integrated aerosol feedbacks may significantly improve the global weather forecast. [ABSTRACT FROM AUTHOR]

The reaction can be performed on a gram-scale but it results in lower yields [50% (97% e.e.) of (IIa)]. [ABSTRACT FROM AUTHOR]

All reaction products are isolated with 98% diastereoisomeric excess. [ABSTRACT FROM AUTHOR]

Soil ecosystem multifunctionality (EMF), the ability of an ecosystem to perform multiple functions, remains uncertain in its contribution to crop production, especially in the context of long-term fertilization ecosystems. This study was carried out on a 40-year-old long-term fertilization experiment in black soil in China. Soil samples were collected from four treatments: control (CK); nitrogen (N) fertilizer; phosphorus (P) fertilizer; and a combination of nitrogen and phosphorus (NP) in both maize and wheat planting seasons. The results showed significant effects of N, P fertilizers and crop season on soil biotic and abiotic properties, especially on soil enzyme activities. Crop productivity and soil EMF showed a similar pattern across different treatments and both crop seasons, with significant higher values recorded in treatments with N addition (i.e. N and NP). Soil EMF was strongly associated with crop productivity in both maize and wheat seasons, while soil pH had a negative impact on crop yield. Random forest analysis revealed that microbial functional gene structure was significantly correlated with both soil ecosystem multifunctionality and crop yield. This suggested that fertilization leads to alterations in soil nutrients and the composition of functional microbial communities, subsequently impacting ecological functions and crop growth. These findings indicated that mineral fertilizers can enhance crop yield through soil EMF in the black soils, while exerted substantial impact on soil properties, raising concerns about the sustainability of soils under continuous chemical fertilization. • Long-term mineral fertilization improves soil ecosystem multifunctionality. • Soil ecosystem multifunctionality is strongly associated with crop productivity. • Soil pH and nitrate were the dominant variables in determining soil ecosystem multifunctionality. • Functional gene community structure had significant correlation with crop production. [ABSTRACT FROM AUTHOR]

In two-dimensional materials with the many-body quantum states, edges become especially significant for realizing a host of physical phenomena and for potential applications in nanodevices. Here, we report the successful construction of ultra-flat monolayer 1H-phase niobium diselenide (NbSe2) with atomically sharp zigzag edges. Our scanning tunneling microscopy and spectroscopy measurements reveal that such zigzag edges hold intriguing one-dimensional edge states. Moreover, we observe an obvious energy-dependent charge-density-wave (CDW) modulation near the edge, highlighting the significant edge-CDW interference interactions. Our findings provide a comprehensive study of tunable structural and electronic properties at the edges in monolayer NbSe2. More importantly, the edge-CDW interference model can be feasible for other CDW metals, suggesting a promising direction of extending desired edge functionalities. Atomically precise boundaries of two-dimensional crystals can play host to novel electronic properties. Here, the authors identify distinct one dimensional electronic states corresponding to different atomically sharp edge terminations of monolayer 1H-NbSe2 and, as a result, the intrinsic charge density wave in the material is reconstructed into a stripe ordering near the crystal edge. [ABSTRACT FROM AUTHOR]

A catalytic asymmetric intramolecular homologation of simple ketones with α-diazoesters was firstly accomplished with a chiral N,N′-dioxide-Sc(OTf)3 complex. This method provides an efficient access to chiral cyclic α-aryl/alkyl β-ketoesters containing an all-carbon quaternary stereocenter. Under mild conditions, a variety of aryl- and alkyl-substituted ketone groups reacted with α-diazoester groups smoothly through an intramolecular addition/rearrangement process, producing the β-ketoesters in high yield and enantiomeric excess. [ABSTRACT FROM AUTHOR]

[Display omitted] • Fe/N co-doped porous hydrochar by various synthesis schemes is used to remove Cr(VI). • Modified hydrochar shows excellent properties owing to Fe0 and heterocyclic‑N. • Porous activation facilitates the loading and dispersion of Fe particle on hydrochar. • The maximum adsorption capacity of MP 1 HC MW for Cr(VI) reaches 274.34 mg/g. • Adsorption, reduction, complexation, and precipitation are benefit to Cr(VI) removal. Four kinds of Fe/N co-doped porous hydrochar were prepared by one/two-step N-doping schemes using microwave/traditional pyrolysis methods for removing Cr(VI) from aqueous phase. Heterocyclic-N was introduced through CO(NH 2) 2 -based hydrothermal carbonization process, which could adjust the electronic structure of the hydrochar framework. Furthermore, Fe0 and Fe 3 O 4 were embedded into hydrochar via carbothermal reduction reaction using FeCl 3 as the precursor, which improved the reducibility and magnetism of the material. The modified hydrochar exhibited pH-dependency and rapid kinetic equilibrium, and the maximal adsorption amount of magnetic porous hydrochar obtained by microwave-assisted one-step N-doping (MP 1 HC MW) reached 274.34 mg/g. Meanwhile, the modified hydrochar had a high tolerance to multiple co-existing ions and the removal efficiency maintained above 73.91 % during five regeneration cycles. Additionally, MP 1 HC MW efficiently removed Cr(VI) via pore filling, electrostatic attraction, ion exchange, reduction, complexation, and precipitation. Summarily, Fe/N co-doped porous hydrochar was a feasible adsorbent with outstanding remediation potential for Cr(VI)-contaminated water. [ABSTRACT FROM AUTHOR]

In the wake of COVID-19, mental health providers and treatment programs are adapting rapidly to the challenges in engaging people and delivering treatment with limited guidance. This paper will explore the challenges associated with delivering treatment within coordinated specialty care (CSC) programs for people with first episode psychosis. Suggestions for treatment will take into consideration experiences with stress, changes to the pursuit of work and school, and increased time spent with families. Drawing on the experience of several CSC programs in the United States, Israel, and China, we describe the impact and modifications to the core treatment elements in CSC including medication, family interactions, supported employment and education, individual therapy, peer support and the way they are delivered. The paper includes recommendations based on experiences from CSC programs to help staff members, participants, and family members better identify, prepare, cope and respond to the unique new challenges and suggests modifications that can be made during various stages of the coronavirus pandemic. [ABSTRACT FROM AUTHOR]

The present work was conducted to screen and identify biocontrol bacteria that effectively reduce the severity of corn stalk rot (CSR) and clarify the antifungal activity of secondary metabolites. The bacterial strain (BM21) was isolated from corn rhizosphere soil that effectively reduced CSR in pot experiments. On the basis of phylogenetic reconstructions, 16S rRNA sequence analysis, and biochemical and physiological reactions, BM21 was identified as Bacillus velezensis. The strain exhibited remarkable antifungal activity against Fusarium graminearum, a pathogenic fungus that causes CSR. Extracellular antifungal substances (10%) isolated from BM21 inhibited F. graminearum mycelial growth by 79.2%, conidial germination by 84.0%, and conidial production by 78.1%. In addition, the extracellular antifungal substances caused mycelial malformation and ultra-structural changes. The extracellular antifungal substances were sensitive to heat and showed a degree of resistance to ultraviolet radiation. The optimum pH for antifungal activity was 6–8. In pot experiments, irrigation with aqueous extracts from BM21 (1.0 mL/plant) reduced CSR incidence by 72.4–77.4%. B. velezensis BM21 effectively reduced CSR incidence and showed a potential as a biocontrol agent to control CSR. [ABSTRACT FROM AUTHOR]

• The waste heat of extraction - extractive distillation is recovered by heat integration and organic Rankine cycles. • Compared with the heat-integrated process, organic Rankine cycle assisted process save 8.88% total annual cost. • The control scheme of organic Rankine cycle assisted extraction - extractive distillation process shows good robustness. The high-purity isopropanol butanol ethanol (IBE) mixture is a highly efficient gasoline additive that can be directly used without further separation. The product of isopropanol-butanol-ethanol fermentation contains a large amount of water, and a large amount of energy will be consumed in the purification process. In this paper, the separation IBE process is systematically studied from the aspects of process optimization, energy recovery and process control. The operation parameters of extraction combined with extractive distillation (E-ED) are optimized by a multi-objective genetic algorithm. Then, the pinch point technique is used to analyze the energy usage of the optimized process, and the maximum heat recovery heat integration scheme is obtained. Compared with the optimized process, the low pressure steam consumption of the heat integration process is reduced by 100%, the cooling water consumption is saved by 58.80%, and the TAC is reduced by 35.95%. In view of massive waste heat in the heat integration of the extraction combined with extractive distillation (E-ED-HI) process, a new configuration combining the E-ED-HI and organic Rankine cycle (E-ED-HI-ORC) is further proposed. The organic Rankine cycle using R600a can further reduce TAC by 8.88% based on the HI-E-ED process. Finally, the control scheme of E-ED process is proposed. The performance of the control scheme is examined with ±10% disturbance of the feed flow rate and composition change, and the results show that the process of extractive distillation and separation of IBE has good controllability. [ABSTRACT FROM AUTHOR]

[Display omitted] • The effecient DESs were screened for the separation of diethoxymethane and ethanol. • The key point of separating diethoxymethane and ethanol is identified. • The effect of DESs structure on LLE behavior was elucidated. • Microscopic mechanism on LLE behavior at the molecular level was revealed. The selection of efficient and environmental extractants is essential for the sustainable development of extraction processes. Based on the conductor-like screening model for the segment activity coefficient (COSMO-SAC), three deep eutectic solvents (DESs) were screened from 1000 DESs for the separation of diethoxymethane (DEM) and ethanol (EA). Subsequently, the liquid–liquid equilibrium behavior of the DEM + EA + DES system at different temperatures was measured. The results show that benzyltrimethylammonium chloride/glycerol (BTACl/GLY) has the highest selectivity and benzyltrimethylammonium chloride/ethylene glycol (BTACl/EG) and tetraethylammonium chloride/ethylene glycol (TEACl/EG) have similar extraction performance. More importantly, the extraction performance of DESs reported in this work is stronger than that of the solvents already reported. Additionally, analysis of the separation mechanism by various quantum chemical methods revealed that the purification of DEM and EA mixtures is mainly ascribed to the difference in electrostatic forces between the solvent and DEM/EA. The result confirmed that solvents with small molecular structures and strong nucleophilic sites are more competitive in separating the mixtures. [ABSTRACT FROM AUTHOR]

• The appropriate mixed solvent was selected for the desulphurization process. • Effect of the solvents on the LLE of thiophene/heptane was experimentally explored. • The relationship between LLE behaviors and microscopic interactions was unraveled. To meet the stringent requirements for sulfur content in gasoline, fuel oil desulfurization has become an indispensable process in petrochemical production. This study aimed to extract thiophene from heptane using a novel mixed solvent. In this work, the performance of single solvent N, N-dimethylformamide (DMF), dimethyl sulfoxide (DMSO) and sulfolane (SULF) was investigated for the separation of thiophene and heptane at 298.15 K or 308.15 K, respectively. Ternary liquid-liquid equilibrium (LLE) data (heptane + thiophene + DMF, heptane + thiophene + DMSO and heptane + thiophene + SULF) shows that DMF has the highest distribution coefficient and DMSO has the highest selectivity. Subsequently, compared to a single solvent, the mixed solvent composed of the molar ratio of 1:7 tetrabutylammonium bromide-SULF (DES1) and DMSO has the highest selectivity and applicable distribution coefficient. The conclusion can be obtained from the quaternary LLE data (heptane + thiophene + DMF/DMSO, heptane + thiophene + DES1/DMSO and heptane + thiophene + DES1/DMF). And the NRTL and UNIQUAC models were used to correlate the LLE data. The mechanism of thiophene extraction from thiophene/heptane was elucidated by molecular dynamics (MD) simulations. The analysis of non-bonded interaction energies shows that the electrostatic force plays a major role in the separation of thiophene/heptane for the mixed solvent, and radial distribution functions demonstrates that the oxygen atom of DMSO, nitrogen atom atom of DMF and bromide ion of DES1 have strong interaction with hydrogen atom of thiophene. Therefore, this study provides theoretical guidance for the application of mixed solvents in the desulfurization of fuel oil process. [Display omitted] [ABSTRACT FROM AUTHOR]

Potassium tungsten bronzes $$\hbox {K}_{x}\hbox {WO}_{3}$$ ( $$x=0.20$$ and 0.22) with the coexistence of charge density wave (CDW) and superconductivity (SC) were prepared from $$\hbox {K}_{2}\hbox {WO}_{4},\, \hbox {WO}_{3}$$ and W powders using a hybrid microwave method. The structure refinement confirmed that all samples had a pure hexagonal phase with the space group of $$P6_{3}$$ / mcm. The distortion degree of W-O octahedron declines with x and is independent of synthesis condition for the same x (=0.20). The CDW transition is studied as a function of residual resistivity ratio. By increasing the crystallinity of sample, this transition can be suppressed, which is probably attributed to the interaction between CDW and defects in crystallites. The CDW transition temperature increases with x, which may be related to the decline of the distortion degree of W-O octahedron. The competition between CDW and SC is observed according to the resistivity and magnetization measurements. [ABSTRACT FROM AUTHOR]

The availability of enantiomerically enriched 1,3-dienyl substituted quaternary stereocenters is highly valuable for the synthesis of complex natural compounds. Despite great advances in the area of construction of alkenyl-substituted types, a general, practical catalytic system that works for enantioselective formation of 1,3-diene derivatives still remains to be developed. Herein, we disclose the first asymmetric Claisen rearrangement of allenyl vinyl ethers to access optically active β-ketoesters, containing branched 1,3-butadienyl substituted stereocenters. A variety of substrates bearing a range of useful functional groups were well tolerated, thus affording the corresponding products with excellent enantioselectivities (up to 99% ee) and high yields (up to 91%). [ABSTRACT FROM AUTHOR]

Biochar is a carbon-rich solid product obtained by pyrolysis of biomass. Here, we investigated multiple biochars produced under slow pyrolysis (235–800 °C), flash carbonization, and hydrothermal carbonization (HTC), using Scanning Electron Microscope—Energy Dispersive X-ray Spectroscopy (SEM-EDX) in order to determine whether SEM-EDX can be used as a proxy to characterize biochars effectively. Morphological analysis showed that feedstock has an integrated structure compared to biochar; more pores were generated, and the size became smaller when the temperature increased. Maximum carbon content (max. C) and average carbon content (avg. C) obtained from SEM-EDX exhibited a positive relationship with pyrolysis temperature, with max. C correlating most closely with dry combustion total carbon content. The SEM-EDX O/C ratios displayed a consistent response with the highest treatment temperature (HTT). The study suggests that SEM-EDX produces highly consistent C, oxygen (O), and C/O ratios that deserve further investigation as an operational tool for characterization of biochar products. [ABSTRACT FROM AUTHOR]

Background The oxidative stress hypothesis proposed to explain bipolar I disorder (BD I) pathogenesis has gained growing attention based on its association with cognitive impairment. The aim of the present study was to explore the association of the methionine sulfoxide reductase A ( MsrA ) gene with BD I as well as executive functions of BD I patients. Methods A total of 44 tagging single-nucleotide polymorphisms within the MsrA gene were selected to analyze gene association with BD I in 375 BD I patients and 475 controls in a Han Chinese population. The association of MsrA haplotypes with executive functions was analyzed in 157 clinically stable BD I patients and 210 controls. Results Allele frequencies of the rs4840463 polymorphism were significantly different between BD I patients and controls, and between patients with psychotic symptoms and controls. BD I patients performed more poorly in 11 of the 13 neurocognitive measurements compared with controls. Three MsrA haplotypes showed significant associations with different executive functions. Limitations The limited sample size requires a cautious conclusion, and further comprehensive approaches are needed to explore the mechanism of MsrA 's effect on BD I. Conclusions The rs4840463 polymorphism in the MsrA gene may be associated with the increased risk of BD I in a Chinese population. The association of MsrA haplotypes with executive functions indicated that MsrA is associated with executive function defects in BD I patients. [ABSTRACT FROM AUTHOR]

An abstract of the article "Catalytic Asymmetric Intramolecular Homologation of Ketones with α-Diazoesters: Synthesis of Cyclic α-Aryl/Alkyl β-Ketoesters" by W. Li is presented.

A highly enantioselective Mannich reaction of silyl ketene imines with isatin-derived ketimines has been realized by using a chiral N, N′-dioxide/ZnII catalyst. A variety of β-amino nitriles containing congested vicinal tetrasubstituted stereocenters were obtained with excellent outcomes (up to 98 % yield, >19:1 d.r. and 99 % ee). Based on the experimental investigations, a possible transition state has been proposed to explain the origin of the asymmetric induction. [ABSTRACT FROM AUTHOR]

A highly enantioselective Mannich reaction of silyl ketene imines with isatin-derived ketimines has been realized by using a chiral N, N′-dioxide/ZnII catalyst. A variety of β-amino nitriles containing congested vicinal tetrasubstituted stereocenters were obtained with excellent outcomes (up to 98 % yield, >19:1 d.r. and 99 % ee). Based on the experimental investigations, a possible transition state has been proposed to explain the origin of the asymmetric induction. [ABSTRACT FROM AUTHOR]

Objective To determine the correlation among the polymorphisms of dopamine receptor genes, cognitive function of Bipolar disorder (BD) patients, and BD. Methods Twenty-three Single Nucleotide Polymorphisms (SNPs) of dopamine receptor genes were genotyped using Illumina GoldenGate genotyping assay in 375 patients with bipolar I disorder (BD-I) (patients group) and 475 healthy controls (control group). Cognitive function tests were performed in 158 patients who were clinically stable and 307 healthy controls who were matched with the patients in age, sex, and education. Results The allele frequencies of rs3758653 in the promoter region of the DRD4 gene were significantly different between patients group and control group ( χ 2 =9.386, Corrected P =0.046). This significant difference was also observed between BD-I patients with psychotic symptoms and healthy controls ( χ 2 =9.27, Corrected P =0.049). Patients with BD-I performed significantly worse than healthy controls in all cognitive domains ( p <0.01) except TMTA errors and illegal time. Significant interactions between polymorphisms of rs5326 in DRD1 gene and phenotype (affected or unaffected with BD-I) were found in non-perseverative errors ( β =3.20 and Corrected P =0.0034) on the Wisconsin Card Sorting Test (WCST). The allele of this SNP denoted the positive effect on the WCST non-perseverative errors in BD-I patients group ( β =2.80 and Corrected P =0.017). The genotypic association analyses also supported the findings ( F =4.24 and P =0.007), but this effect was not found in controls. Limitations The sample size was relatively small and the SNP coverage was limited, making it very important to be cautious when drawing a conclusion. Conclusions DRD4 gene may play an important role in psychotic symptomatology rather than in unique diagnosis, BD, for example. A genetic association exists between DRD1 gene and impaired cognition in BD. [ABSTRACT FROM AUTHOR]

Samples of black soil were collected from long-term experimental plots in Gongzhuling to study the content and changing trends of soil phosphorus (P) under different fertilization practices (nonfertilization, chemical fertilization, organic fertilization and chemical plus organic fertilization). Results showed that contents of total P and available P in soil under no fertilizer treatment were lower than the other fertilization treatments. The application of organic fertilizer increased the content of total P and available P in 0–40 cm soil depth and content of total P and available P decreased with increasing soil depth, until no changes were found at 60 cm. Soil P had positive and significant correlations with soil total organic carbon and soil total nitrogen content because nitrogen and P were applied simultaneously. It also had negative and significant correlations with soil pH. Efficient use of phosphorus in organic manure and fertilizer require a balanced application of phosphorus. [ABSTRACT FROM AUTHOR]

Y not? In the presence of the L/Y(OTf)3 catalyst, the first catalytic asymmetric homologation of α‐ketoesters with α‐alkyl‐α‐diazoesters through either a 1,2‐aryl or 1,2‐alkyl shift was accomplished. Highly functionalized succinate derivatives containing a quaternary stereocenter were obtained in excellent yield and enantioselectivity under mild reaction conditions. Tf=trifluoromethanesulfonyl. [ABSTRACT FROM AUTHOR]

Unter milden Bedingungen und in Gegenwart des Katalysators L/Y(OTf)3 gelang erstmals die Titelreaktion. Über eine 1,2 ‐ Aryl ‐ oder 1,2 ‐ Alkyl ‐ Verschiebung wurden hoch funktionalisierte Succinat ‐ Derivate mit einem quartären Stereozentrum mit ausgezeichneten Ausbeuten und Enantioselektivitäten erhalten. Tf=Trifluormethansulfonyl. [ABSTRACT FROM AUTHOR]

• Fertilizer application promoted microaggregates and silt-clay formations. • Organic material inputs favored C and N retention in macro- and micro-aggregates. • Newly added C was primarily stored in stable aggregates. • Bulk soil remained SOC-deficient under current fertilizer regimes. Long-term cultivation has generated an enormous carbon (C) and nitrogen (N) deficit in black soil. Fertilizer management has been proven to be important to improve aggregate stability and enhance soil C and N stocks, which primarily occur within aggregates. Using a continuous wheat-soybean-maize rotation system in black soil with a 39-year different fertilizer regimes that created a large range in C input (2.03–3.88 Mg C ha−1 yr−1), we investigated long-term fertilization affected soil aggregation and aggregate-associated C and N levels in soil depths of 0–10, 10–20, and 20–40-cm, and assessed aggregate-associated soil organic carbon (SOC) saturation behavior. Across soil depth intervals, application of synthetic fertilizer with or without manure increased macroaggregate turnover, which increased release of silt and clay (SC) within macroaggregates and promoted formation of free microaggregates (free-m) and free-SC. Fertilization increased organic material (straw and manure) input and greatly favored C and N sequestration in macroaggregates (mainly within the SC fraction, because of the high mass proportion) and free-m. Significant linear relationships were observed between the C content in the soil aggregate fraction and C input, indicated that the added C was primarily stored in stable aggregates, suggesting that bulk soil remained SOC-deficient under current fertilizer regimes. Overall, application of large amounts of organic material is an adequate soil management strategy to improve the structure of black soil and increase soil organic carbon and nitrogen sequestration. This strategy will be useful for agricultural sustainable development and mitigation of climate variability. [ABSTRACT FROM AUTHOR]

Little is known about the formation pathway of colloidal semiconductor magic‐size clusters (MSCs). Here, the synthesis of the first single‐ensemble ZnSe MSCs, which exhibit a sharp optical absorption singlet peaking at 299 nm, is reported; their formation is independent of Zn and Se precursors used. It is proposed that the formation of MSCs starts with precursor self‐assembly followed by Zn and Se covalent bond formation to result in immediate precursors (IPs) which can transform into the MSCs. It is demonstrated that the IPs in cyclohexane appear transparent in optical absorption, and become visible as MSCs exhibiting one sharp optical absorption peak when a primary amine is added at room temperature. It is shown that when the preparation of the IP is controlled to be within the induction period, which occurs prior to nucleation and growth of conventional quantum dots (QDs), the resulting MSCs can be produced without the complication of the simultaneous coproduction of conventional QDs. The present study reveals the existence of precursor self‐assembly which leads to the formation of colloidal semiconductor MSCs and provides insights into a multistep nucleation process in cluster science. Precursor self‐assembly, with ZnSe as a model system is proposed as a general pathway for the formation of colloidal semiconductor magic‐size clusters (MSCs). The self‐assembly followed by ZnSe bond formation gives rise to the formation of immediate precursors of MSCs prior to formation of conventional quantum dots. ZnSe MSC‐299 forms from reactions of various Zn and Se precursors. [ABSTRACT FROM AUTHOR]

A highly enantioselective Mannich reaction of silyl ketene imines with isatin-derived ketimines is realized by using a chiral N,N′-dioxide/ZnII catalyst. [ABSTRACT FROM AUTHOR]

The article offers chemical equations from the article "Catalytic Asymmetric Homologation of α-Ketoesters with α-Diazoesters: Synthesis of Succinate Derivatives with Chiral Quaternary Centers" by W. Li and others in a 2013 issue of the journal "Angewandte Chemie International Edition 52."