Process Safety and Environmental Protection最新文献

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Fine-tuned large language models for natech analytics: Evidence from two decades of Texas chemical emission incidents 用于技术分析的微调大型语言模型:来自德克萨斯州二十年化学排放事件的证据
IF 7.8 2区 环境科学与生态学
Process Safety and Environmental Protection Pub Date : 2025-10-03 DOI: 10.1016/j.psep.2025.107973
Haoyu Yang , Shuaiyu Zhao , Zihao Wang , Jiejia Wang , Lei Zou , Qingsheng Wang
{"title":"Fine-tuned large language models for natech analytics: Evidence from two decades of Texas chemical emission incidents","authors":"Haoyu Yang ,&nbsp;Shuaiyu Zhao ,&nbsp;Zihao Wang ,&nbsp;Jiejia Wang ,&nbsp;Lei Zou ,&nbsp;Qingsheng Wang","doi":"10.1016/j.psep.2025.107973","DOIUrl":"10.1016/j.psep.2025.107973","url":null,"abstract":"<div><div>Natural-hazard-triggered technological accidents (Natechs) pose compound risks to the process industries, yet large historical databases remain under-utilized due to unstructured narratives and keyword-based screening. In this work, we develop an automated, data-driven framework that fine-tunes generative large language models (LLMs) to jointly (i) classify Natech status and the primary hazard, (ii) extract affected unit–issue pairs, and (iii) generate brief, evidence-style justifications from incident text. Using the Texas Commission on Environmental Quality (TCEQ) air emission event database (2004–2024) as a region-specific testbed, we construct a supervised fine-tuning corpus via a schema-constrained template and evaluate the fine-tuned LLMs against LSTM and BERT baselines. The best fine-tuned model leads on every metrics, with an overall accuracy of 0.958 and macro-F1 of 0.930, while a compact 3B variant remains competitive, demonstrating the superior performance and data efficiency of pretrained transformers under constrained supervision. Applied at scale, the framework quantifies climate-related patterns in Texas. By frequency, Natech incidents form ∼6 % of statewide records, with counts surging during extreme years (hurricanes in 2005, 2008 and 2017; winter freeze in 2021). By excessive emissions, Natech contributions ∼10 % statewide and ∼14 % in coastal Texas; along the coast, hurricanes dominate and yield a disproportionately large share of Natech releases. The framework delivers single-pass, structured analytics that reduce manual effort and improve reproducibility, providing decision-ready evidence for emergency preparedness and mitigation. Looking ahead, coupling the model with retrieval-grounded weather data and human-in-the-loop audits could enable a production-grade Natech analytics agent for continuous monitoring and planning.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107973"},"PeriodicalIF":7.8,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221910","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Preparation of low-carbon cementitious materials based on fly ash from biomass power plant by alkali-salt solid waste synergistic effect: Activator ratio optimization, hydration process and sustainability assessment 基于碱盐固废协同效应的生物质电厂粉煤灰制备低碳胶凝材料:活化剂配比优化、水化工艺及可持续性评价
IF 7.8 2区 环境科学与生态学
Process Safety and Environmental Protection Pub Date : 2025-10-02 DOI: 10.1016/j.psep.2025.107970
Xiaowei Ge , Xiaowei Gu , Shenyu Wang , Xu Wang , Ziyang Hu , Hao Wang , Jianping Liu , Tuan Ngo
{"title":"Preparation of low-carbon cementitious materials based on fly ash from biomass power plant by alkali-salt solid waste synergistic effect: Activator ratio optimization, hydration process and sustainability assessment","authors":"Xiaowei Ge ,&nbsp;Xiaowei Gu ,&nbsp;Shenyu Wang ,&nbsp;Xu Wang ,&nbsp;Ziyang Hu ,&nbsp;Hao Wang ,&nbsp;Jianping Liu ,&nbsp;Tuan Ngo","doi":"10.1016/j.psep.2025.107970","DOIUrl":"10.1016/j.psep.2025.107970","url":null,"abstract":"<div><div>Promoting the application of biomass power plant fly ash (BPP-FA) in low-carbon cement-based systems, rather than landfill disposal, is an important approach to achieve energy conservation, emission reduction, and resource recycling in the construction industry. Currently, the synergistic activation strategy using various industrial by-products (IBP) as alternative activators shows great potential in raw material availability, production cost, and preparation processes. However, the suitability of different activator types for BPP-FA systems and their specific effects on performance have not been systematically studied. This study investigates the potential of steel slag (SS, 3–15 wt%) and flue gas desulfurization gypsum (FGDG, 5 and 10 wt%) as alkaline and sulfate activators, and systematically examines the effects of activator dosage on setting time, hydration behavior, ion leaching, and mechanical performance. Multiple characterization techniques, including XRD, FTIR, TG-DTG, and SEM-EDS, were employed to elucidate mineral phase evolution and microstructural development. In addition, a life cycle assessment (LCA) was conducted to evaluate the economic and environmental benefits of different mix designs, with further consideration of potential engineering applications. The results show that the setting time of the sample is affected by the chemical dissolution and hydration reaction process. The presence of sufficient sulfate is the basic premise to drive the dissolution-precipitation reaction forward. With increasing SS content, the average pH value of pore solution in G5/G10 group increased from 10.81, 10.72–11.02, 10.90, respectively. This alkalinity change effectively promoted the dissolution and reactivity of BPP-FA particles. In addition, the gel products exhibited improved crystal structure (higher Ca/Si ratio, greater degree of polymerization, and refined morphology), while the matrix developed a denser pore structure. For the optimal group BS6-G10, its GWP is only 44.14 kg CO<sub>2</sub>-eq/t, and EE is 714.95 MJ-eq/t, which are about 95.3 % and 87.6 % lower than OPC, respectively. At the same time, its economic index EI is 4.60 CNY/t·MPa, and the sustainability index SI is 2.35 kg CO<sub>2</sub>-eq/t·MPa. The results of this study not only expand the high-value application path of IBP such as BPP-FA, but also provide a scientific basis and theoretical basis for its application in low-carbon cementitious materials, which is conducive to the green and sustainable development of building materials.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107970"},"PeriodicalIF":7.8,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221807","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Challenges in environmental science and engineering (CESE-2024) 环境科学与工程的挑战(CESE-2024)
IF 7.8 2区 环境科学与生态学
Process Safety and Environmental Protection Pub Date : 2025-10-01 DOI: 10.1016/j.psep.2025.107967
Ho Kyong Shon, Veeriah Jegatheesan, Li Shu, Sherub Phuntsho
{"title":"Challenges in environmental science and engineering (CESE-2024)","authors":"Ho Kyong Shon, Veeriah Jegatheesan, Li Shu, Sherub Phuntsho","doi":"10.1016/j.psep.2025.107967","DOIUrl":"https://doi.org/10.1016/j.psep.2025.107967","url":null,"abstract":"","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"32 1","pages":""},"PeriodicalIF":7.8,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145229520","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Comparative evaluation of suspended sludge performance at two reactor height-to-width ratios for high-ammonia anaerobically digested sludge supernatant treatment 高氨厌氧消化污泥上清处理两种反应器高宽比下悬浮污泥性能的比较评价
IF 7.8 2区 环境科学与生态学
Process Safety and Environmental Protection Pub Date : 2025-10-01 DOI: 10.1016/j.psep.2025.107966
Yiduo Yao , Xin Zou , Yihui Zhang , Hengbo Guo , Jiyuan Xu , Yaman Boluk , Yang Liu
{"title":"Comparative evaluation of suspended sludge performance at two reactor height-to-width ratios for high-ammonia anaerobically digested sludge supernatant treatment","authors":"Yiduo Yao ,&nbsp;Xin Zou ,&nbsp;Yihui Zhang ,&nbsp;Hengbo Guo ,&nbsp;Jiyuan Xu ,&nbsp;Yaman Boluk ,&nbsp;Yang Liu","doi":"10.1016/j.psep.2025.107966","DOIUrl":"10.1016/j.psep.2025.107966","url":null,"abstract":"<div><div>This study presents a comparative evaluation of two sequencing batch reactors (SBRs) with distinct height-to-width (H/W) ratios treating high-ammonia anaerobically digested sludge supernatant via the nitritation-denitritation process. The reactors were designed with constant volumes but differing H/W ratios, 4.8 for R1 and 2.8 for R2, while maintaining identical superficial gas velocity (SGV), to isolate the effects of reactor configuration. Both systems consistently achieved ∼99 % ammonium nitrogen (NH<sub>4</sub><sup>+</sup>-N) removal throughout operation, with total inorganic nitrogen removal efficiencies of 95 % in R1 and 97 % in R2. Kinetic analysis revealed that R2 achieved higher microbial activity, with maximum AOB and denitritation activities of 0.57 and 6.32 g N/g VSS/d, respectively, compared to 0.49 and 5.12 g N/g VSS/d in R1. Conversely, R1 demonstrated better sludge settleability, with final SVI<sub>30</sub> values of 90 mL/g compared to 120 mL/g in R2. Microbial community profiling revealed comparable population structures in both reactors, with both systems dominated by the same key functional microorganisms: <em>Nitrosomonas</em> as the predominant ammonia-oxidizing bacteria (AOB) and <em>Thauera</em> as the primary denitrifying bacteria. These findings indicate that while a lower H/W ratio enhances microbial activity and nitrogen removal, a higher H/W ratio improves sludge compaction and settling.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107966"},"PeriodicalIF":7.8,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221805","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Polysulfone-based membranes for industrial CO2 capture: Advanced fabrication strategies, performance enhancement, and commercial viability – A review 工业二氧化碳捕集用聚砜基膜:先进的制造策略、性能增强和商业可行性综述
IF 7.8 2区 环境科学与生态学
Process Safety and Environmental Protection Pub Date : 2025-10-01 DOI: 10.1016/j.psep.2025.107964
Sakshi Jasrotia , Yashoda Malgar Puttaiahgowda , B.M. Praveen
{"title":"Polysulfone-based membranes for industrial CO2 capture: Advanced fabrication strategies, performance enhancement, and commercial viability – A review","authors":"Sakshi Jasrotia ,&nbsp;Yashoda Malgar Puttaiahgowda ,&nbsp;B.M. Praveen","doi":"10.1016/j.psep.2025.107964","DOIUrl":"10.1016/j.psep.2025.107964","url":null,"abstract":"<div><div>Polysulfone (PSF) membranes, known for their high thermal stability and tunable gas separation properties, have significant potential for industrial CO<sub>2</sub> capture. They exhibit exceptional thermal resilience (up to 180 °C) and mechanical robustness, both of which are essential for sustainable large-scale applications. This review examines recent advancements in PSF membranes, focusing on fabrication methods, functionalization strategies, and performance optimization. Processing techniques such as non-solvent-induced phase separation (NIPS), electrospinning, and hybrid procedures significantly influence the membrane morphology and the permeability-selectivity trade-off. Functionalization strategies, including the incorporation of amines, ionic liquids (ILs), and MOFs, have improved CO<sub>2</sub> permeabilities by more than an order of magnitude and doubled the selectivities compared to neat PSF membranes, often surpassing the Robeson upper bound and establishing new benchmarks for industrial CO<sub>2</sub> capture applications. Mixed-matrix membranes (MMMs) that incorporate selective fillers exploit the structural resilience of PSF to overcome the limitations of unmodified polymers. However, important challenges remain, including high-pressure plasticization (&gt;35 bar) and nanofiller clustering (&gt;15 wt%), and scalability barriers. Emerging technologies, such as atomic layer deposition, enzyme immobilization, bio-derived precursors, and AI-guided design, are being explored to address these challenges. This review provides insights into the development of PSF membranes from foundational research to implementation in industrial CO<sub>2</sub> separation systems.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107964"},"PeriodicalIF":7.8,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221909","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Comparative analysis of microbial colonization and degradation of low-density (LDPE) and high-density polyethylene (HDPE) microplastics 低密度(LDPE)和高密度聚乙烯(HDPE)微塑料微生物定植和降解的比较分析
IF 7.8 2区 环境科学与生态学
Process Safety and Environmental Protection Pub Date : 2025-09-30 DOI: 10.1016/j.psep.2025.107956
Luming Wang , Juan Huang , Jin Xu , Xuan Li , Haoqin Ma , Xiuwen Qian , Soroush Abolfathi
{"title":"Comparative analysis of microbial colonization and degradation of low-density (LDPE) and high-density polyethylene (HDPE) microplastics","authors":"Luming Wang ,&nbsp;Juan Huang ,&nbsp;Jin Xu ,&nbsp;Xuan Li ,&nbsp;Haoqin Ma ,&nbsp;Xiuwen Qian ,&nbsp;Soroush Abolfathi","doi":"10.1016/j.psep.2025.107956","DOIUrl":"10.1016/j.psep.2025.107956","url":null,"abstract":"<div><div>The global spread of microplastics (MPs) poses significant environmental risks, with polyethylene (PE) being the most common polymer found in ecosystems. While most research on MP contamination in agricultural soils focuses on pristine environments, microbial responses to PE-MPs under laboratory culture conditions with MPs as the sole carbon source remain poorly understood. This study examines the diversity, composition, and degradation potential of microbial communities colonizing low- and high-density polyethylene (LDPE and HDPE). Microbial diversity was initially lowest on LDPE but increased significantly over time, whereas HDPE sustained higher initial diversity that remained stable throughout the culture. Proteobacteria dominated all samples, with key plastic-degrading taxa such as <em>Actinobacteriota</em> and <em>Bacteroidota</em> playing critical roles. Co-occurrence networks indicated more complex microbial interactions on LDPE, suggesting stronger ecological cooperation. Degradation performance differed between polymers: HDPE showed more consistent removal and structural modification, facilitated by functional strains such as <em>Stenotrophomonas maltophilia</em> and <em>Bacillus proteolyticus</em>. These findings highlight how microbial community structure influences PE biodegradation and offer insights for bioremediation applications.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107956"},"PeriodicalIF":7.8,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221889","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Sustainable biodiesel production from slaughter byproduct fat using zirconia–lipase cluster 利用氧化锆-脂肪酶簇从屠宰副产品脂肪中可持续生产生物柴油
IF 7.8 2区 环境科学与生态学
Process Safety and Environmental Protection Pub Date : 2025-09-30 DOI: 10.1016/j.psep.2025.107942
Elizabeth Olufunmilayo Oladepo , Gwanyeong Ko , Jun Seop Lee , Hye Sun Lee , Ee Taek Hwang
{"title":"Sustainable biodiesel production from slaughter byproduct fat using zirconia–lipase cluster","authors":"Elizabeth Olufunmilayo Oladepo ,&nbsp;Gwanyeong Ko ,&nbsp;Jun Seop Lee ,&nbsp;Hye Sun Lee ,&nbsp;Ee Taek Hwang","doi":"10.1016/j.psep.2025.107942","DOIUrl":"10.1016/j.psep.2025.107942","url":null,"abstract":"<div><div>Refined slaughter byproduct fat is obtained through the thermal and mechanical processing of animal waste generated during slaughtering and meat processing. The utilization of these non-edible fats and oils as feedstocks for biodiesel production is highly beneficial since it does not compete with the food industry and contributes to global waste management by reducing waste. This study aimed to stabilize lipase from <em>Pseudomonas fluorescens</em> by immobilizing it with zirconia to form a zirconia-lipase cluster and applying it in the transesterification of waste fat from refined slaughter byproduct to produce biodiesel in a solvent-free medium. The immobilized lipase demonstrated hyperactivated hydrolysis activity, with 125 % higher specific hydrolysis activity than free lipase did, and 54 % of the initial activity of the immobilized lipase was retained after 100 days of storage at room temperature. The kinetic parameters from the kinetic study indicated that compared with free lipase, zirconialipase clusters significantly improved substrate affinity and catalytic efficiency on the basis of its lower k<sub>m</sub> and higher V<sub>max</sub>·K<sub>m</sub><sup>−1</sup>. Additionally, in a solvent-free transesterification system, the zirconia<img>lipase clusters achieved a biodiesel yield that was 4.16 times greater than that of the free lipase. To the best of our knowledge, this is the first report on the conversion of refined slaughter byproduct fat into biodiesel via a solvent-free reaction catalyzed by hyperactive zirconia–lipase clusters.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107942"},"PeriodicalIF":7.8,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Integrated single-reactor system merging biological phosphate removal, semi-nitritation, anammox and in-situ sludge fermentation (PR-SNA-SF) to treat actual domestic wastewater 融合生物除磷、半硝化、厌氧氨氧化和原位污泥发酵(PR-SNA-SF)的一体化单反应器系统处理实际生活废水
IF 7.8 2区 环境科学与生态学
Process Safety and Environmental Protection Pub Date : 2025-09-30 DOI: 10.1016/j.psep.2025.107960
Zhiwei Fan , Ziqi Zhao , Zhuyan Dong , Ling Bai , Haoyu Lin , Meijie Zhou , Hao Wang , Fuping Li , Wei Zeng
{"title":"Integrated single-reactor system merging biological phosphate removal, semi-nitritation, anammox and in-situ sludge fermentation (PR-SNA-SF) to treat actual domestic wastewater","authors":"Zhiwei Fan ,&nbsp;Ziqi Zhao ,&nbsp;Zhuyan Dong ,&nbsp;Ling Bai ,&nbsp;Haoyu Lin ,&nbsp;Meijie Zhou ,&nbsp;Hao Wang ,&nbsp;Fuping Li ,&nbsp;Wei Zeng","doi":"10.1016/j.psep.2025.107960","DOIUrl":"10.1016/j.psep.2025.107960","url":null,"abstract":"<div><div>This study is the first to integrate <em>Tetrasphaera</em> transcriptionally dominated biological phosphate removal, semi-nitritation, anammox and in-situ sludge fermentation (PR-SNA-SF) into a single reactor to treat actual domestic wastewater. The phosphorus release and sludge fermentation by <em>Tetrasphaera</em> occurred in anaerobic stage, followed by aerobic semi-nitritation coupled with anammox and aerobic phosphate uptake, and ultimately anoxic endogenous denitrification integrated with denitrifying phosphate removal. This integrated process concurrently realized effective nitrogen and phosphate removal, along with a decrease in residual sludge. Following 220 days of continuous operation, effluent ammonium concentration was approximately 0.4 mg/L. Meanwhile, the concentrations of phosphate, nitrate and nitrite in the effluent all stabilized at around 0.1 mg/L. Moreover, PR-SNA-SF process demonstrated significant efficiency in reducing residual sludge, achieving a reduction rate of 78.9 %. Flow cytometry analysis revealed a 3.5-fold increase in compromised cellular integrity, accompanied by 31.9-times elevation in extracellular DNA concentration and 59.5 % particle size reduction, collectively indicating structural disintegration of sludge and subsequent organic matter release, which accounted for the reduction in residual sludge. The analysis of transcriptional community revealed that <em>Tetrasphaera</em> was the predominant fermentative phosphate-accumulating organism, with a relative abundance as high as 71.4 %. Meanwhile, <em>Nitrosomonas</em> (AOB), <em>Candidatus</em> Brocadia and <em>Candidatus</em> Kuenenia (anammox), and <em>Candidatus</em> Competibacter (GAOs) accounted for 5.08 %, 8.11 %, 3.59 % and 8.02 %, respectively, indicating their significant role. The implementation of novel PSNAF process has effectively reduced operational expenses and costs associated with residual sludge disposal, without need for exogenous carbon supplementation. This advancement holds considerable importance for the field of wastewater treatment.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107960"},"PeriodicalIF":7.8,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221932","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structure-based machine learning with standardized feature selection for screening MOFs with high ammonia capture capacity 基于结构的机器学习与标准化特征选择筛选具有高氨捕获能力的MOFs
IF 7.8 2区 环境科学与生态学
Process Safety and Environmental Protection Pub Date : 2025-09-30 DOI: 10.1016/j.psep.2025.107955
Haokun Ti , Letian Yang , Weihao Yan , Yongdong Chen , Fu Yang , Yujing Yue , Yixue Sun , Xia Li , Yechao Niu , Shi Li
{"title":"Structure-based machine learning with standardized feature selection for screening MOFs with high ammonia capture capacity","authors":"Haokun Ti ,&nbsp;Letian Yang ,&nbsp;Weihao Yan ,&nbsp;Yongdong Chen ,&nbsp;Fu Yang ,&nbsp;Yujing Yue ,&nbsp;Yixue Sun ,&nbsp;Xia Li ,&nbsp;Yechao Niu ,&nbsp;Shi Li","doi":"10.1016/j.psep.2025.107955","DOIUrl":"10.1016/j.psep.2025.107955","url":null,"abstract":"<div><div>It is essential that ammonia, a corrosive and hazardous gas widely used as an industrial feedstock and emerging hydrogen carrier, be effectively captured to safeguard process safety and reduce air pollution in industrial operations. Metal–organic frameworks (MOFs), with tunable porosity and surface chemistries, are promising candidates for NH<sub>3</sub> capture. To accelerate the identification of high-performance MOFs, we develop a standardized machine learning framework integrating diverse structural descriptors with a multi-step feature selection strategy. A 198-dimensional feature space is constructed by combining conventional geometrical descriptors with multiple categories of RDKit-derived features. Feature selection involves four steps: variance thresholding, LightGBM-based importance ranking, Pearson correlation filtering, and forward feature selection, yielding a compact and informative subset that is used to construct a machine learning model. To enhance model interpretability, a multilevel interpretability analysis is further conducted to quantify the contributions of selected features and reveal their structure-performance relationships. Beyond model construction, an integrated assessment for engineering application is performed, including transferability validation across databases, identification of design windows, volumetric capacity ranking, breakthrough time estimation, and preliminary considerations of stability and regeneration. This study offers an efficient approach to accelerate the identification of high-performance MOFs with reduced experimental burden, and its engineering-oriented assessments consolidate the framework’s applicability to process-level practice.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107955"},"PeriodicalIF":7.8,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A design of charging passive protection device based on SiC/AL2O3 porous media for lithium-ion battery supply in coal mine 基于SiC/AL2O3多孔介质的煤矿锂离子电池充电被动保护装置设计
IF 7.8 2区 环境科学与生态学
Process Safety and Environmental Protection Pub Date : 2025-09-30 DOI: 10.1016/j.psep.2025.107959
Yongzheng Yao , Yiyuan Wang , Aolan Pan , Zhi Hu
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