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Improving the Efficiency of Machine Learning in Predicting Sediment Heavy Metal Contamination by Adding Feature Selection Methods

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SSRN 2022年

作者： Deng, Ligang Gao, Xiang Xia, Bisheng Wang, Jinhua Dai, Qianying Fan, Yifan Wang, Siyuan Li, Huiming Qian, Xin State Key Laboratory of Pollution Control and Resource Reuse School of Environment Nanjing University Nanjing210023 China School of Environment Nanjing Normal University Nanjing210023 China College of Mathematics and Computer Science Yan'an University Yan'An716000 China Key Laboratory of Water Pollution Control and Wastewater Reuse of Anhui Province Anhui Jianzhu University Hefei230009 China

Sediment cores were collected in Taihu Lake and analyzed by radionuclide dating to determine their chronology. Heavy metals and magnetic properties of each core slice were assessed. The concentrations of most heavy metals in Taihu Lake surged at 20 cm from the surface, along with the concentrations of single-domain magnetic particles, consistent with an influence of anthropic activities on the lake’s environment after the 1990s. Two feature selection methods, random forest (RF) and maximal information coefficient (MIC), were combined with a radial basis function support vector machine (RF-SVM) model to construct heavy metal simulation models, with the inclusion of selected key magnetic and physicochemical parameters. Compared with the modeling results obtained with the full set of parameters, a reasonable simulation performance was obtained with RF and MIC. RF performed better than MIC for Cd, Cr, Cu, Pb and Sb when fewer parameters were included. For heavy metals with high ecological risks (As, Cd, Cr, Hg, Pb, Sb), their correlation coefficients for observed and predicted data were 0.73 to 0.97 when only 14–27% of the parameters selected by RF were used as input variables. The RF-RBF-SVM enabled heavy metal predictions based on the magnetic properties of the lake sediments. © 2022, The Authors. All rights reserved.

关键词： Support vector machines

Enhanced selective adsorption of rare earth elements from wastewater using Pinus massoniana-derived carbon-nano zero-valent iron

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Journal of Colloid and Interface Science 2025年 697卷 137964页

作者： Chen, Wei Chen, Qinghua Chen, Zuliang Fujian Key Laboratory of Pollution Control and Resource Reuse School of Environmental and Resource Sciences Fujian Normal University Fujian Province Fuzhou350007 China

The recovery of rare earth elements (REEs) from wastewater is crucial for promoting a circular economy and mitigating the environmental impacts associated with resource extraction. In this study, we synthesized a novel adsorbent, Pinus massoniana-derived carbon-nano zero-valent iron (PML-C@nZVI), using a self-coordination-assisted thermal reductive crystallization strategy. This material was applied to selectively recover REEs from real mining wastewater. PML-C@nZVI exhibited exceptional selectivity for REEs, with separation factors of 1.03 × 105 (Y/Mn) and 1.02 × 102 (Y/Ce), surpassing most existing adsorbents. Structural characterization revealed that the material's high specific surface area (218.36 m2/g), mesoporous architecture, and abundant defect structures facilitated the exposure of uncoordinated –OH and –COOH groups. Importantly, the graphitic carbon matrix induced electron delocalization within the Fe⁰ core, creating an electron-rich environment at C-OH and C-COOH sites. This significantly enhanced the selective adsorption of Y(III) through electrostatic and coordinative interactions. Furthermore, PML-C@nZVI demonstrated remarkable stability over five regeneration cycles, retaining 75.6 % adsorption efficiency and 81.0 % desorption efficiency. These results underscore its potential for industrial applications. This work advances the design of high-performance REE-selective adsorbents and bridges environmental remediation with sustainable resource recovery, offering a dual-strategy solution for wastewater valorization. © 2025 Elsevier Inc.

关键词： Wastewater reclamation

Intensive input of labile carbon and mineral nitrogen enhancing the sequestration organic carbon across soil aggregates

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Journal of Environmental Chemical Engineering 2025年第4期13卷

作者： Shixun Su Jiajiang Lin Zuliang Chen Fujian Key Laboratory of Pollution Control and Resource Reuse College of Environmental and Resource Sciences Fujian Normal University Fuzhou Fujian Province 350117 China

Soil carbon (C) cycling is strongly influenced by inputs of labile organic carbon (LOC) and mineral nitrogen (N), yet how these inputs interactively affect soil organic carbon (SOC) turnover remains poorly understood. This study investigates how glucose (as a LOC source) and two mineral N forms collectively regulate SOC dynamics at the aggregate scale. All treatments enhanced SOC storage, with glucose (CT), glucose + ammonium (CA) and glucose + nitrate (CN) increased SOC by 9.60 %, 7.38 % and 5.91 %, respectively. Elevated SOC aliphaticity under N amendments suggested enhanced microbial assimilation, particularly via fungal-dominated networks. Furthermore, organic carbon (OC) degradation genes were upregulated in the order: CT > CN > > CA, indicating that combined N and C inputs significantly mitigated SOC biodegradation. The decrease in readily oxidizable C under CA treatment implied greater microbial assimilation, with subsequent transformation into recalcitrant organic fractions. At the aggregate scale, CT predominantly increased SOC in large macro-aggregates, whereas CN and CA promoted greater SOC accumulation in small macro-aggregates and micro-aggregates. CN and CA also increased N-alkyl and methoxyl C in micro-aggregates, confirming enhanced N assimilation within these aggregates. In contrast to bacterial dominance, fungal contributions to SOC dynamics became progressively more important with decreasing aggregate size. Overall, glucose was protected in larger aggregates during macro-aggregates formation, while microbial assimilation promoted SOC sequestration in smaller aggregates. These findings advance our understanding of SOC transformation under C and N interactions, providing novel insights for optimizing SOC sequestration via strategic organic/inorganic input management.

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Machine learning-driven green synthesis of iron sulfur nanoparticles: Dual optimization of biosynthesis parameters and heavy metal adsorption performance

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Separation and Purification Technology 2025年 374卷

作者： Ye, Fangfang Zhou, Ganchen Jin, Xiaoying Chen, Zuliang Fujian Key Laboratory of Pollution Control and Resource Reuse School of Environmental and Resource Sciences Fujian Normal University Fujian Province Fuzhou350117 China

Iron sulfide nanoparticles were green synthesized using Pinus massoniana Lamb extract (PML-FeS) for heavy metal removal. A comprehensive analysis was conducted to delineate the interplay between synthesis conditions and the performance of PML-FeS NPs using machine learning techniques. The synthesis parameters (reaction pH, temperature, and Fe/S molar ratio) were optimized through a machine learning framework: First, the random forest (RF) model identified reaction pH as the most critical factor (weight > 60 %). Subsequently, the Artificial Neural Network (ANN) model, trained on experimental data with synthesis conditions as inputs and removal efficiencies as outputs, predicted optimal parameter combinations via iterative simulations of 441 scenarios. This dual-model approach revealed that adjusting pH to 4 (for Pb(II)) and 9 (for Cd(II)), increasing temperature to 90 °C, and fixing Fe/S ratio to 1:1 maximized active site exposure, boosting the removal efficiencies from 72.5 % to 95.31 % for Pb(II) and 52.94 % to 80.15 % for Cd(II). Advanced characterization indicated that the optimized nanoparticles exhibited enhanced dispersion, increased surface area, large pore size, and improved binding of Pb(II) and Cd(II) at the active surface sites. Furthermore, the analysis revealed that the enrichment of functional groups (Fe-O, C-O) significantly promoted the complexation with Pb(II) and Cd(II). Finally, the optimized PML-FeS NPs successfully eliminated 92.88 % Pb(II) and 91.23 % Cd(II) from the mining wastewater. The work presents an innovative approach for synthesizing of green nanomaterials from waste biomass and efficiently removing heavy metals in wastewater. © 2025 Elsevier B.V.

关键词： Green Synthesis

Study of the Interaction Mechanism between Human Serum Albumin and Ti3c2tx with Different Degrees of Oxidation by Multi-Spectroscopic Method and Molecular Docking

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SSRN 2022年

作者： Tan, Chunhu Zhang, Tingting Wang, Gongyin Zhang, Libin Liu, Chang Li, Weihua Li, Jiansheng Lu, Rui Jiangsu Key Laboratory of Chemical Pollution Control and Resources Reuse School of Environmental and Biological Engineering Nanjing University of Science and Technology Nanjing210094 China Information Materials and Intelligent Sensing Laboratory of Anhui Province Anhui University Hefei230601 China School of Environment and Energy Engineering Anhui Provincial Key Laboratory of Environmental Pollution Control and Resource Reuse Anhui Jianzhu University Hefei230601 China

At present, despite the wide application of Ti3C2Tx in various fields, little information is available regarding its toxicity to humans, thus, it is necessary to study its interactions with human proteins as well as its biotoxicity. In the present study, spectroscopic analysis and molecular simulation were used to investigate the interaction mechanism between human serum albumin (HSA) and Ti3C2Tx with different oxidation degrees. The three prepared Ti3C2Tx materials with different oxidation degrees were analyzed by X-ray diffractometer, X-ray photoelectron spectroscopy, scanning electron microscope and transmission electron microscope, and the results demonstrate that TiO2 nanoparticles are formed during the oxidation process. In conclusion, the results of the ultra violet spectrum, fluorescence spectra and zeta potential measurements showed that fully oxidized Ti3C2Tx (F-Ti3C2Tx) has a greater binding ability to HSA than unoxidized Ti3C2Tx (U-Ti3C2Tx), followed by partially oxidized Ti3C2Tx (P-Ti3C2Tx). Based on synchronous fluorescence, circular dichroism and infrared characterization, it has been determined that with a gradual increase of Ti3C2Tx oxidation degree, its effect on the conformation of HSA increases, followed by F-Ti3C2Tx > P-Ti3C2Tx > U-Ti3C2Tx. Further analysis of the fluorescence binding ability revealed that hydrogen bonds play the major role in the interaction between HSA and Ti3C2Tx. © 2022, The Authors. All rights reserved.

关键词： Fourier transform infrared spectroscopy

Screening of metal-modified biochars for practical phosphorus recovery

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Science of the Total Environment 2024年 956卷 177342页

作者： Li, Man Xie, Qian Xu, Fangxi Zhang, Yan Zhuang, Zechao Xu, Jiawei Xiang, Hai Li, Yongfu Cai, Yanjiang Chen, Zuliang Yu, Bing State Key Laboratory of Subtropical Silviculture Zhejiang A&F University Hangzhou311300 China Zhejiang A&F University Hangzhou311300 China Zhejiang Taizhou Ecological and Environmental Monitoring Center Taizhou318000 China Department of Chemistry Tsinghua University Beijing100084 China Jiangsu Key Laboratory of Numerical Simulation of Large Scale Complex Systems and School of Chemistry and Materials Science Nanjing Normal University Nanjing210023 China Fujian Key Laboratory of Pollution Control and Resource Reuse School of Environmental and Resource Sciences Fujian Normal University Fujian Province Fuzhou350007 China

The utilization of metal-modified biochars (MBCs) for practical phosphorus recovery has attracted significant research interest recently. However, the optimal choice of metals and modification methods for MBCs remains unclear. This study addresses this gap by comparing the phosphate adsorption capabilities of various MBCs using real municipal wastewater. The results show that zinc-modified biochar exhibits superior phosphate adsorption compared to biochars modified with calcium, magnesium, aluminum, and iron. Specifically, zinc-modified biochar prepared through metal-mediated biomass pyrolysis with alkaline soaking (ZnBC-OH) demonstrates the highest adsorption capacity, achieving 36.6 mg P/g in wastewater with a phosphate concentration of 5 mg P/L. This performance surpasses that of previously reported non-lanthanide modified biochars and is comparable to lanthanide-modified biochars. Mechanistic investigations reveal that the exceptional performance of ZnBC-OH is due to the presence of highly dispersed ZnO sites, which facilitate the formation of Zn3(PO4)2·4H2O precipitation, effectively retaining phosphate. Furthermore, a techno-economic analysis indicates that using ZnBC-OH in a fixed-bed column system can reduce phosphate levels from 6 mg L−1 to below 0.5 mg L−1 at a cost of 1.834 USD per ton of secondary treated wastewater, underscoring its promising application potential. © 2024 Elsevier B.V.

关键词： Wastewater treatment

Carbon-Based Materials for Low Concentration CO2 Capture and Electrocatalytic Reduction

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SSRN 2024年

作者： Hu, Yanxi Ding, Yangyang Xie, Liangyiqun Li, Hanyu Jiang, Yujing Gong, Ke Zhang, Aidi Zhu, Wenlei Wang, Yuanyuan State Key Laboratory of Coordination Chemistry State Key Laboratory of Pollution Control and Resource Reuse State Key Laboratory of Analytical Chemistry for Life Science The Frontiers Science Center for Critical Earth Material Cycling School of Chemistry and Chemical Engineering School of the Environment Nanjing University Nanjing210023 China Engineering Research Center of Functional Polymer Membrane Materials of Jiangsu Province Nanjing Bready Advanced Materials Technology Co Ltd 8 Baoding Road Nanjing211103 China

The gradual increase in carbon dioxide (CO2) concentration in the atmosphere has been recognized as a significant problem for humankind. CO2 flue gas is one of the most apparent contributing sources of emissions. CO2 capture and conversion are environmental-friendly and efficient ways to reduce atmospheric emissions of carbon dioxide from flue gases. Considering the traditional expensive gas purification process of low-concentration CO2, the low-cost capturing and electrocatalytic CO2 reduction (ECR) at low concentration by newly-developed carbon-based materials provide an attractive approach to convert low-concentration CO2 in flue gas into high-value fuels and chemicals. Developing and integrating carbon-based capturing and catalytic materials with an understanding of the mechanism has a promising future and will promote this technology toward practical application. This review describes recent progress in the design, preparation, and structural characterization of existing carbon-based materials for the capture and catalysis of low-concentration CO2. The crucial factors of capturing and catalysis performance of all the carbon-based materials are also summarized. Furthermore, the review presents problems and challenges of existing research and envisions research directions. We also discuss the prospects of the industrialization of low-concentration CO2 capture and ECR. The remaining technological challenges and future directions for the enhancement and application of carbon-based materials for CO2 capture and electrocatalytic reduction are highlighted. © 2024, The Authors. All rights reserved.

关键词： Carbon dioxide

Porous pillararene-based polymer as adsorbent and solid disinfectant for water treatment

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Chemosphere 2023年 341卷 140056页

作者： Xu, Guizhou Yang, Pingping Zhang, Yalan Sun, Lin Hu, Xuejiao Zhang, Wenrui Tu, Yizhou Tian, Yuansong Li, Aimin Xie, Xianchuan Gu, Xueyuan State Key Laboratory of Pollution Control and Resource Reuse School of the Environment Nanjing University Nanjing210023 China Key Laboratory of Poyang Lake Environment and Resource Utilization Ministry of Education School of Resources and Environment Nanchang University Nanchang330031 China Jiangxi Nanxin Environmental Protection Technology Co. LTD Jiujiang City of Jiangxi Province 330300 China Nanjing University & Yancheng Academy of Environment Protection Technology and Engineering Nanjing210023 China

Pillararene polymers have been widely used as excellent adsorbents for water treatment, but pillararene polymers with ultra-high specific surface area and versatility are still rarely reported. Herein, a quaternary ammonium salt modified pillar [5] arene polymer, QPBP [5], with specific surface area of 1844 m2 g−1 was successfully synthesized. Since QPBP [5] has abundant different adsorption sites, it exhibits excellent performance for the simultaneously removal of organic pollutants with different charges from water. The selected three model pollutants, Rhodamine B (RhB, positively charged), Sulfamethazine (SMT, electrically neutral) and Fulvic acid (FA, negatively charged), could be rapidly and efficiently removed from water by QPBP [5] within 10 min, which are much faster than them by most of the reported adsorbents. RhB and SMT are mainly adsorbed through hydrophobic interactions with the QPBP [5] surface, while FA is mainly removed through ion exchange. In addition, QPBP [5] also showed excellent reusability and adsorption performance for the environmentally relevant concentration of pollutants. Furthermore, the quaternary ammonium groups on QPBP [5] makes it a solid disinfectant with excellent antibacterial properties. In conclusion, QPBP [5] is a promising multifunctional adsorbent for the treatment of complex pollutants in water. © 2023 Elsevier Ltd

关键词： Adsorption

Theoretical Study and Experimental Verification of the DmpillarArene Adsorption-Enhanced Bwo Photocatalysis Fe3o4 Self-Fenton System

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SSRN 2023年

作者： Zhang, Yalan Jia, Xun Xu, Guizhou Liu, Wei Hu, Du Sun, Qianqian Xu, Jinying Zhang, Guihai Xiong, Wenrong Ma, Zhifei Zhang, Yongdong Dai, Jianjun Wu, Daishe Xie, Xianchuan Zhou, Huike Key Laboratory of Poyang Lake Environment and Resource Utilization Ministry of Education School of Resource and Environment Nanchang University Nanchang330031 China State Key Laboratory of Pollution Control and Resource Reuse School of the Environment Nanjing University Jiangsu Province Nanjing210023 China Hefei Science of Light Technology Co. Ltd Anhui Province Hefei City230000 China Jiangxi Nanxin Environmental Protection Technology Co. Ltd Jiangxi Province Jiujiang City330300 China School of Materials and Chemical Engineering Pingxiang University Jiangxi Province Pingxiang337000 China

In this study, a DMpillar[5]arene adsorption enhanced BWO photocatalysis Fe3O4 selfFenton system was proposed. The system includes the adsorption of pollutants and active substances by DMPBP[5] as the prerequisite and driving force for the reaction, a Bi-based photocatalyst as an in situ robust H2O2 generator, and decorated Fe3O4 (Fe2+/Fe3+) as the trigger and enhancer for H2O2 formation and transformation, which leads to a highly efficient and stable activity for persistent organic pollutants. Considering the photo-oxidation of RhB as a model reaction, this system exhibits 17-18 times higher photodegradation rate than that of the original bismuth tungstate (BWO), which corresponds to a high catalytic activity of 98.3% (k = 14.2×10-3 min-1) within 180 min. The excellent degradation performance can be attributed to two reasons: (1) The specific surface area of DMPBP is large (1386 m2 g-1), and the superstrong adsorption energy (-0.061 eV) of DMPBP[5] are much higher than that of BWO, which provide more adsorption sites;(2) Under the adsorption enhanced photocatalysis self-Fenton system, the production of H2O2 is greatly increased, and the concentration of H2O2 can be accumulated to 5.506 μM within 120 min, which is about 90.3 times and 9.25 times higher than that of BWO and BWO-D7, respectively. The system presented here provides new insights into the efficient and environmentally friendly removal of refractory organic contaminants. © 2023, The Authors. All rights reserved.

关键词： Adsorption