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Prediction of stable BC_(3)N_(2)monolayer from first-principles calculations:Stoichiometry,crystal structure,electronic and adsorption properties

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Chinese Chemical Letters 2021年第10期32卷 3149-3154页

作者： Jiahui Yu Chaozheng He Chunying Pu Ling Fu Dawei Zhou Kun Xie Jinrong Huo Chenxu Zhao Lingmin Yu Institute of Environmental and Energy Catalysis School of Materials Science and Chemical EngineeringXi'an Technological UniversityXi'an 710021China School of Mathematics and Physics Nanyang Institute of TechnologyNanyang 473004China Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices School of Materials Science and Chemical EngineeringXi'an Technological UniversityNanyang 473061China College of Physics and Electronic Engineering Nanyang Normal UniversityXi'an 710021China College of Resources and Environmental Engineering Tianshui Normal UniversityTianshui 741001China School of Sciences Xi'an Technological UniversityXi'an 710021China

In this paper,a novel BC_(3)N_(2)monolayer has been found with a graphene-like structure using the developed particle swarm optimization algorithm in combination with ab initio *** predicted structure meets the thermodynamical,dynamical,and mechanical stability ***,the BC_(3)N_(2)plane shows a metallic ***,BC_(3)N_(2)has an in-plane stiffness comparable to that of *** have also investigated the adsorption characteristics of CO_(2)on pristine monolayer and Mo functionalized monolayer using density functional ***,electronic structures of the interacting systems(CO_(2)molecule and substrates)have been preliminarily *** results show that Mo/BC_(3)N_(2)has a stronger adsorption capacity towards CO_(2)comparing with the pristine one,which can provide a reference for the further study of the CO_(2)reduction mechanism on the transition metal-functionalized surface as well as the new catalyst’s design.

关键词： Structure searching BC_(3)N_(2) First-principles Adsorption Catalyst Electronic structure

The Roles of Methylobacterium Organophilum and Sphingomonas Melonis for Accelerating N-Methyl Pyrrolidone (Nmp) Biodegradation

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SSRN 2023年

作者： Gao, Yongyi Chen, Ting Hou, Yifan Xue, Ruiyun Chen, Fu Liu, Rui Zhang, Yongming Rittmann, Bruce E. Department of Environmental Engineering School of Environmental and Geographical Science Shanghai Normal University Shanghai200234 China Zhejiang Provincial Key Laboratory of Water Science and Technology Department of Environmental Technology and Ecology Yangtze Delta Region Institute of Tsinghua University Jiaxing Zhejiang314006 China Biodesign Swette Center for Environmental Biotechnology Arizona State University TempeAZ85287-5701 United States

Although N-methyl pyrrolidone (NMP) is biodegradable, normal activated sludge exhibits poor NMP biodegradation unless it is acclimated with NMP for an extended time. In this work, glucose-acclimated biomass (GAB) was acclimated with NMP for over two months to obtain NMP-acclimated biomass (NAB). NAB was superior to GAB for NMP biodegradation, and this correlated to higher abundances of the genera Mycobacterium, Amaricoccus, and Thauera in NAB. However, when GAB was bioaugmented with Methylobacterium organophilum or Sphingomonas melonis, which were isolated from NAB based on their growth on NAB, the bioaugmented GAB immediately showed rapid biodegradation of NMP. M. organophilum was superior to S. melonis for accelerating NMP biodegradation, and the acceleration of NMP biodegradation was proportional to the mass of M. organophilum or S. melonis added. A key finding was that the limiting step for NMP mineralization was biodegradation of monomethylamine, an NMP-biodegradation intermediate that also is inhibitory. Bioaugmenting M. organophilum and S. melonis accelerated NMP biodegradation by enhancing monomethylamine removal, with M. organophilum being superior to S. melonis. The documented rapid impact of bioaugmentation can make it especially valuable in response to an input of a toxicant. © 2023, The Authors. All rights reserved.

关键词： Biodegradation

Performance of Loach to Reduce Clogging Matter in Vertical-Flow Constructed Wetlands: Hydraulic Evaluation and Metabolic Processes

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SSRN 2024年

作者： Fu, Xiuzheng Kong, Fanlong Duan, Pingping Li, Fanyi Hu, Wenxuan Liu, Xiaomin Yu, Zhengda Cui, Yuqian College of Environmental Science and Engineering Qingdao University Qingdao266071 China Carbon Neutrality and Eco-Environmental Technology Innovation Center of Qingdao Qingdao266071 China College of Resources and Environmental Sciences National Academy of Agriculture Green Development Key Laboratory of Plant-Soil Interactions Ministry of Education China Agricultural University Beijing China

Clogging of constructed wetlands (CWs) caused by extracellular polymeric substances (EPS) secreted by microorganisms is a serious challenge to the long-term stable operation of CWs. This study provided a comprehensive and in-depth study of the hydraulic evaluation and metabolic processes of loach (Misgurnus anguillicaudatus) in mitigating clogging. The results showed that loach effectively reduced the content of clogging in the substrate layer and improved the hydraulic performance of the system. The loach system increased by 11.52%, 25.11%, and 28.15% of the initial porosity in the sand layer, and by 15.49%, 15.85%, and 13.83% of the initial porosity in the gravel layer. The tracer study showed that loach increased the actual and theoretical hydraulic retention time (HRT), improved the connectivity between different layers, and reduced the "dead zone" area of the system. The analysis of EPS components revealed that the daily EPS removal amount of each loach was 36.64 mg L-1, in which S-EPS, LB-EPS, and TB-EPS were 21.80, 8.02, and 6.82 mg L-1d-1, respectively. The direct feeding and the indirect coordination with microorganisms effectively reduced the contents of polysaccharides and proteins in EPS, and increased the proportion of humic acid and nucleic acid. The EEM-PARAFAC analysis also confirmed that loach decreased tyrosine and tryptophan fluorophores groups and reduced the proportion of protein or peptide substances in macromolecules in EPS. In addition, loach could increase the activities of dehydrogenase, fluorescein diacetate, and the relative abundance of chlorobiaceae in the sand layer, which was conducive to the hydrolysis of clogging matters with the metabolic activity of microorganisms. Loach increased the relative abundance of denitrifying microorganisms such as Aeromonadaceae, Rhodocyclaceae, and Hydrogenophilaceae in the gravel layer, which enhanced the denitrification process of the system and was conducive to the transformation of pollutants and t

关键词： Microorganisms

Research on a New Model of Coal Gas Seepage Based on Fracture-Pore Fractal Structure Characteristics

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SSRN 2023年

作者： Liu, Zhen Han, Jing Yang, He Lv, Jialu Dong, Shuai College of Safety and Environmental Engineering Shandong University of Science and Technology 579 Qianwangang Rd Huangdao District Qingdao266590 China State Key Laboratory of Mining Disaster Prevention and Control Co-founded by Shandong Province Ministry of Science and Technology Shandong University of Science and Technology Qingdao266590 China

Coal reservoir is a typical double pore medium, and the magnitude of its permeability is controlled by the parameters of the fracture pore structure. However, the law about the effect of fracture-pore parameters on permeability is not clear yet. Based on the fractal geometry theory, the fracture-pore morphology of coal body is characterized by tree bifurcation network and tortuous capillary bundle. This study also established a coal gas seepage flow model based on the fracture-pore fractal structure characteristics. The model discusses the influence of coal structure parameters, different levels of original coal seam stress, and gas pressure on the gas seepage characteristics. Finally, the applicability of the model was evaluated by gas radial seepage experiment. It is shown that the gas permeability in the model is a function of fractal dimensions and structural parameters, and based on the sensitivity analysis of each parameter in the model, it is found that the tree diameter ratio β and length ratio γ of the bifurcation network have a significant impact on the permeability. When β increases from 0.1 to 0.9, the model permeability increases by 12 orders of magnitude. However, changes in the characteristic parameters of the pore structure have little effect on gas permeability. For dual porous media such as coal, the permeability of the fracture network dominates the overall permeability of the model, and small changes in the geometric structure of the fracture bifurcation network can lead to significant changes in permeability. The construction of this theoretical model provides a reliable basis for further improving coal-rock porous medium structure seepage models, as well as to better characterize the effect of gas drainage. © 2023, The Authors. All rights reserved.

关键词： Gas permeability

Impact of Media Heating on Biofilm Activity in Membrane Aerated Biofilm Reactors at Low Temperatures

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SSRN 2024年

作者： Li, Yi Zhao, Wenjuan Wang, Hongli Wang, Qingyao Lai, Sheung Yee Sun, Zhiye Li, Ting Li, Baoan Wang, Jianyou College of Environmental Science and Engineering Nankai University Tianjin300350 China Tianjin Key Laboratory of Environmental Technology for Complex Trans-media Pollution Tianjin300350 China Tianjin Hydroking Sci & Tech Ltd. Tianjin300350 China College of Chemical Engineering and Material Quanzhou Normal University Fujian Quanzhou362000 China

Declining biological activity in low temperatures presents operational difficulties in cold climates. This study evaluates the low-temperature substrate removal performance and microbial ecology of the membrane aerated biofilm reactor (MABR) that was used for both aeration and biofilm heating. Two MABRs operated in parallel at decreasing temperatures;one (R1) featured a heated membrane while the other (R2) was an unheated control. At 10°C, both reactors had a 69% COD removal efficiency, while R1 had 42% NH4+-N removal efficiency – 15 percentage points lower than R2. By 5°C, R1 maintained 66% COD removal compared to 52% in R2, although R2 had better NH4+-N removal efficiency. However, R1 maintained 91% and 98% simultaneous nitrification denitrification (SND) efficiency at 10°C and 5°C, while R2 averaged 73% and 56%, respectively. After a 30°C to 5°C cold shock, R1 averaged 54% COD removal efficiency against just 24% in R2. 16S rRNA sequencing revealed Flavobacterium, Rhodobacter, and Zoogloea as dominant aerobic denitrifiers, and Acidovorax as the dominant anoxic nitrate reducer. Shotgun metagenomics showed R1 had more genes encoding Class I and II cold shock proteins. This comparative study assessed the effects of membrane heating on the system’s performance and used bioinformatics insights to connect membrane heating with indicators of cold adaptation including community structure, predicted functionality, and functional gene abundance. © 2024, The Authors. All rights reserved.

关键词： Biofilms

Multi-electron reaction concept for the universal battery design

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Journal of Energy Chemistry 2020年第12期29卷 416-417页

作者： Feng Wu Haoyi Yang Ying Bai Chuan Wu Beijing Key Laboratory of Environmental Science and Engineering and School of Materials Science and EngineeringBeijing Institute of TechnologyBeijing 100081China Collaborative Innovation Center of Electric Vehicles in Beijing Beijing 100081China

Electrochemical batteries define the contraption stores electricity in the direct form of chemical energy with high efficiency. If the energy conversion process can be reversed, namely the input and output of electricity both being permitted, the batteries are termed rechargeable batteries or also secondary batteries accordingly [1]. These decades have witnessed the rapid development of batteries because of the demands for transportation of information and mass in the mobile area, and stationary storage for the implementation of renewable energy technologies.

关键词： Multi-electron reaction Electrode material Redox chemistry

Single-Cell Raman Spectra Reveals the Cytochrome C-Mediated Electron Transfer in the Nanoscale Zero-Valent Iron Coupled Denitrification Process

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SSRN 2022年

作者： Liu, Chunlei Guo, Zhongrui Zhang, Hanrui Li, Jianfei Zhu, Chao Zhu, Guibing Key Laboratory of Drinking Water Science and Technology Research Center for Eco-Environmental Sciences Chinese Academy of Sciences Beijing100085 China School of Environmental Science and Engineering Shaanxi University of Science & Technology Xi′an710021 China School of Environmental and Municipal Engineering Tianjin Chengjian University Tianjin300384 China

Nanoscale zero-valent iron (nZVI) coupled denitrification is considered the typical abiotic-biotic synergistic process, but its underlying electron transfer mechanism remains unclear. Herein, we performed a heavy water labeling single-cell Raman spectroscopy (D 2 O-SCRS) for in-situ and dynamic characterization of the Cytochrome c-mediated electron transfer process with coexisting nZVI and a model denitrifying bacterium. Interestingly, the nZVI resulted in a strong synergistic effect with a high denitrification efficiency of 99.8% (~100 mg L -1 NO 3 -N), approximately 18 and 12-fold than those of pure nZVI (5.4%) and model bacterium (8.3%), respectively. The D 2 O-SCRS approach revealed the reduced Cytochrome c (Cyt c) facilitated electron transfer to enzymes and is responsible for NO 2 - →NO, NO→N 2 O, and N 2 O→N 2 reactions in the denitrification respiratory chain, thus accelerating the occurrence of synergistic effects. Furthermore, the decreased metabolic activity contributed to higher ATP availability for nitrate reduction, thereby favoring denitrification. The metatranscriptomic analysis confirmed that both up-regulated genes encoding Cyt c reductase and the down-regulated Cyt c oxidase promoted the generation of reduced Cyt c, corresponding well with the D 2 O-SCRS results. Additionally, the elevated complex I, complex III, and excess NAD+ ensured a large number of electrons participated in the respiratory chain. This study deepened the understanding of the biotic-abiotic synergistic mechanism and provided a new method to in-situ characterize the electron transfer process at a single-cell level. © 2022, The Authors. All rights reserved.

关键词： Raman spectroscopy

Multiscale modeling of gas flow behaviors in nanoporous shale matrix considering multiple transport mechanisms

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Physical Review E 2022年第5期105卷 055308-055308页

作者： Wenning Zhou Xu Yang Xunliang Liu School of Energy and Environmental Engineering University of Science and Technology Beijing Beijing 100083 China Beijing Key Laboratory of Energy Conservation and Emission Reduction for Metallurgical Industry Beijing 100083 China

This study proposes a multiscale model combining molecular simulation and the lattice Boltzmann method (LBM) to explore gas flow behaviors with multiple transport mechanisms in nanoporous media of shale matrix. The gas adsorption characteristics in shale nanopores are first investigated by molecular simulations, which are then integrated and upscaled into the LBM model through a local adsorption density parameter. In order to adapt to high Knudsen number and nanoporous shale matrix, a multiple-relaxation-time pore-scale LBM model with a regularization procedure is developed. The combination of bounce-back and full diffusive boundary condition is adopted to take account of gas slippage and surface diffusion induced by gas adsorption. Molecular simulation results at the atomic scale show that gas adsorption behaviors are greatly affected by the pressure and pore size of the shale organic nanopore. At the pore scale, the gas transport behaviors with multiple transport mechanisms in nanoporous shale matrix are explored by the developed multiscale model. Simulation results indicate that pressure exhibits more significant influences on the transport behaviors of shale gas than temperature does. Compared with porosity, the average pore size of nanoporous shale matrix plays a more significant role in determining the apparent permeability of gas transport. The roles of the gas adsorption layer and surface diffusion in shale gas transport are discussed. It is observed that under low pressure, the gas adsorption layer has a positive influence on gas transport in shale matrix due to the strong surface diffusion effect. The nanoporous structure with the anisotropy characteristic parallel to the flow direction can enhance gas transport in shale matrix. The obtained results may provide underlying and comprehensive understanding of gas flow behaviors considering multiple transport mechanisms in shale matrix. Also, the proposed multiscale model can be considered as a powerful tool t

关键词： Flows in porous media Interparticle interactions Microfluidics Porous media Lattice-Boltzmann methods Molecular dynamics

Synthesis of furan-based cationic biopolyamides and their removal abilities for perfluoroalkyl and polyfluoroalkyl substances

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Chemical engineering Journal 2025年 507卷

作者： Shu, Hong-Hui Shi, Liu-Qi Zhang, Hui-Qin Liu, Yun Han, Sheng-Li Rao, Jing-Yi Liu, Cheng-Mei Center for Experimental Chemistry School of Chemistry and Chemical Engineering Key Laboratory of Material Chemistry for Energy Conversion and Storage Ministry of Education The Innovation and Talent Recruitment Base of New Energy Chemistry and Device Huazhong University of Science and Technology Wuhan430074 China School of Chemical and Environmental Engineering Jianghan University Wuhan430056 China

Functional polyamides have attracted much attention among researchers owing to the amide structure is widely found among naturally occurring peptides and proteins. In this study, the novel cationic biopolyamides (C-bioPAs) with excellent biocompatibility are prepared and proposed as removal agents for perfluoroalkyl and polyfluoroalkyl substances (PFAS) from water. Renewable bisfuran-based functional diacid/diamine monomers were employed to prepare a reactive polyamide with tertiary amine pendant groups through polycondensation. Subsequently, the precursor underwent quaternization modification with different alkyl bromides to obtain a series of C-bioPAs. The chemical structure of all newly prepared C-bioPAs was characterized using nuclear magnetic resonance (NMR), Fourier-transform infrared spectroscopy (FTIR), and gel permeation chromatography (GPC). The thermal stability of C-bioPAs was assessed by using thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). The C-bioPAs effectively remove PFAS from water, achieving a maximum removal efficiency of 99.8 %, rapid initial sorption rates (>2.964 mmol g-1h−1), and short equilibrium times ( © 2025 Elsevier B.V.

关键词： Gel permeation chromatography