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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]

• 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]

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]

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]

[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]

• 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]

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]

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]

• 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]