Separation and Purification Technology最新文献

{"title":"Boric acid pyrolysis modulating secondary-shell boron coordination in iron single-atom catalysts for high-efficiency peracetic acid activation and bisphenol A degradation","authors":"Tingran Liu, Guiwei Liang, Shuyi Yang, XiaoYu Xiao, Genhe He, Jianrong Zeng, Yuping Qiu","doi":"10.1016/j.seppur.2025.134306","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.134306","url":null,"abstract":"In this study, we incorporated boric acid into the synthesis of single-atom catalysts (SACs), where it served dual roles by facilitating iron dispersion and introducing boron coordination. Our results show that boron oxide formed from molten boric acid acts as both an efficient high-temperature carbonization agent and a metal-blocking medium, effectively suppressing iron nanoparticle formation in the resulting iron<!-- --> <!-- -->SAC material (Fe@NBC). The material features predominantly nitrogen-coordinated single iron atoms, with boron atoms successfully incorporated into secondary coordination shells. Fe@NBC demonstrates excellent Fenton-like catalytic activity, completely removing 10 mg/L bisphenol A (BPA) within 30 min through peracetic acid (PAA) activation. Increasing the boron content from 2.78 % to 4.23 % improved BPA removal efficiency from 52.1 % to 100 %. Density functional theory (DFT) calculations reveal that electron-deficient boron atoms adjust the electronic structure of Fe-N₄ active sites. As the boron coordination number in the second shell increases from 1 to 2, the central iron atom loses more electrons (1.20e^- to 2.25e^-). This strengthens the oxidant’s adsorption at the Fe site (−0.96 eV to −1.07 eV), boosts electron transfer between PAA and the Fe active center while reducing the energy barrier for hydroxyl radical formation. This work provides critical insights for designing boron-mediated Fenton-like catalysts to efficiently degrade organic pollutants in water.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"12 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144603357","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Symmetric dual-cathode sandwich system for enhanced peroxymonosulfate electrochemical activation and stable water decontamination: performance and mechanism","authors":"Cheng Shu, Ziqi Cai, Zhenghua Zhang","doi":"10.1016/j.seppur.2025.134302","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.134302","url":null,"abstract":"The current peroxymonosulfate-electrochemical advanced oxidation process (PMS-EAOP) systems face the challenges of poor stability and efficiency, limiting the application in industry and practical scenarios. Herein, a dual-cathode sandwich (DCS) PMS-EAOP system was established for efficient degradation of aqueous emerging contaminants with long-term stability. A titanium-based antimony/iridium-doped tin oxide (Ti/AITO) anode was enclosed symmetrically by dual stainless-steel cathodes, achieving reliable water purification through a synergistic mechanism of reactive oxygen species generation and direct electron transfer (DET)-based non-radical pathways. Comprehensive investigations were conducted on the degradation performance of diverse pharmaceutical and personal care products and endocrine-disrupting chemical. Operational parameters were systematically optimized to maximize pollutant removal efficiency. Mechanistic insights were gained through degradation pathway analysis, toxicity assessment, and radical species identification. The removal of the model ranitidine contaminant with a pseudo-first-order rate constant of 0.198 min⁻¹ was attributed to the synergistic action of •OH, SO₄•⁻ and ¹O₂, and the DET-based non-radical pathway. The DCS-PMS system demonstrated robust operational stability in complex water matrices, including natural and urban water bodies, and maintained exhilarating performance under long-term continuous operation for over 60 h. Notably, the system achieved a ∼67 % total organic carbon removal within 120 min when applied to high-concentration real antibiotic wastewater. This work offers insights for advancing the development of EAOPs with scalable design, simple assembly, and high durability in wastewater treatment.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"98 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144603421","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"From hazardous waste to resource: Proper disposal of cadmium","authors":"Cunjun Wang, Yongqiang Chen, Yubo Liu, Baozhong Ma, Chengyan Wang","doi":"10.1016/j.seppur.2025.134304","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.134304","url":null,"abstract":"Cadmium is one of the most hazardous heavy metals due to its high toxicity and non-biodegradability, yet it remains indispensable in industrial applications such as nickel–cadmium batteries, alloy manufacturing, and semiconductor manufacturing. Cadmium-containing wastes from mining, smelting, and battery-related industries pose both environmental risks and resource recovery potential, requiring efficient separation and treatment strategies. This review provides a comprehensive overview of current technologies for cadmium separation and recovery across diverse waste streams. Hydrometallurgical and pyrometallurgical processes are commonly employed to recover cadmium in metallic or alloyed forms, while material utilization offers a practical alternative for low-value or complex cadmium-containing wastes. The principles, representative applications, and functional roles of each method within cadmium management are discussed, along with existing technical challenges and future research needs. This work aims to serve as a useful reference for the sustainable recovery and responsible disposal of cadmium.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"690 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144603358","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Facile synthesis of MnZryOx solid solutions for enhanced low-temperature selective catalytic reduction of NOx","authors":"Junhao Liu, Yuankai Shao, Zhenguo li, Kaixiang Li, Xiaoning Ren, Huifang Cheng, Pengfei Yang, Huaming Li, Chunyan Dai, Jixing Liu","doi":"10.1016/j.seppur.2025.134303","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.134303","url":null,"abstract":"The fabrication of manganese-based catalysts with excellent low-temperature activity and outstanding activity-temperature-window for selective catalytic reduction (SCR) of NO_x remains a formidable challenge in the field of flue gas denitrification. In this contribution, a series of MnZr_yO_x solid solution (MZOSS) catalysts with controllable Mn/Zr ratios were elaborately designed and synthesized by a sol–gel protocol, and their catalytic performances for NH₃-SCR of NO_x were investigated. It was confirmed by a series of characterization techniques that the present catalysts have the distinct characteristics of solid solution and that the tunable composition and synergistic interaction between Mn and Zr has a significant effect on the formation of oxygen vacancy concentration, active oxygen species amount, as well as surface acidity and redox properties of the MZOSS catalysts. Among them, MnZr₄O_x shows roust stability, excellent hydrocarbons resistance, superior simultaneous elimination of VOC and NO_x activity, and superior catalytic efficacy with above 90 % NO_x conversion across the temperature range of 107–265 °C, surpassing the majority of contemporary studies. Further investigation of the mechanism by <em>in-situ</em> DRIFTS spectra unveil that the appropriate Zr/Mn ratio is favorable to the generation of reactive nitrates, such as bidentate nitrate and ad-NO₂, which in turn accelerate the low-temperature SCR rate mainly through the L-H reaction mechanism, thereby greatly improving the NH₃-SCR performances of MZOSS catalysts. However, the higher Zr/Mn notably increases the surface acidity and inhibit the desorption of adsorbed NH₃/NH₄⁺ species, thereby seriously suppressing the low-temperature NH₃-SCR activities of corresponding MZOSS catalysts. Therefore, this work presents a facile strategy to prepare efficient low-temperature NH₃-SCR catalyst by regulating the composition of MZOSS.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"37 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144603417","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fabrication of polyaniline-modified CNT/CS carbon aerogel composite electrode and its electrosorption performance of uranium","authors":"Mengting Shuang, Liguo Liu, Xiaoduan Li, Limin Zhou, Jingfeng Li, Zhencheng Zhong, Jianhua Li, Zhen Yang, Ahmed M. Elgarahy, Khalid Z. Elwakeel, Jinbo Ouyang","doi":"10.1016/j.seppur.2025.134296","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.134296","url":null,"abstract":"Electrosorption technology has garnered significant attention in the field of U(VI) recovery due to its advantages such as low energy consumption, environmental friendliness, and easy regeneration. However, its application remains limited by challenges including insufficient active sites in electrode materials, poor surface wettability, and inherent ion rejection effects. In this study, carbon nanotubes were incorporated into a chitosan solution to successfully prepare carbon aerogel. By electrodepositing polyaniline at different concentrations, a novel carbon nanotube/chitosan/polyaniline composite electrode (CCP) was developed. The CCP electrode exhibits a stable three-dimensional porous structure, high specific capacitance, excellent hydrophilicity, and outstanding charge–discharge stability. The experimental results demonstrate that the electrosorption behavior of U(VI) on the CCP electrode is influenced by both applied voltage and solution pH. The kinetic process follows the pseudo-first-order model, while the adsorption isotherm conforms to the Langmuir model. Under optimal conditions (0.9 V, pH 4.5), the CCP-2 electrode achieves a maximum U(VI) electrosorption capacity of 344.8 mg/g. Systematic charge–discharge cycling tests demonstrated that the CCP-2 electrode maintained over 85 % of its adsorption capacity after 7 cycles, exhibiting excellent cycling stability. Further investigation revealed that the outstanding U(VI) electrosorption performance of CCP-2 electrode originated from the synergistic effects of electric double-layer capacitance and pseudocapacitance. Moreover, the abundant <img alt=\"single bond\" src=\"https://sdfestaticassets-us-east-1.sciencedirectassets.com/shared-assets/55/entities/sbnd.gif\" style=\"vertical-align:middle\"/>NH<img alt=\"single bond\" src=\"https://sdfestaticassets-us-east-1.sciencedirectassets.com/shared-assets/55/entities/sbnd.gif\" style=\"vertical-align:middle\"/>, <img alt=\"single bond\" src=\"https://sdfestaticassets-us-east-1.sciencedirectassets.com/shared-assets/55/entities/sbnd.gif\" style=\"vertical-align:middle\"/>NH⁺<img alt=\"single bond\" src=\"https://sdfestaticassets-us-east-1.sciencedirectassets.com/shared-assets/55/entities/sbnd.gif\" style=\"vertical-align:middle\"/> and <img alt=\"single bond\" src=\"https://sdfestaticassets-us-east-1.sciencedirectassets.com/shared-assets/55/entities/sbnd.gif\" style=\"vertical-align:middle\"/>OH functional groups on the electrode surface provided numerous active sites. The interactions and synergistic effects among these groups significantly enhanced the uranium adsorption capacity. This study provides a novel solution for efficient U(VI) removal from uranium-containing wastewater.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"11 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144603359","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of PFAS rejection by closed-circuit reverse osmosis and nanofiltration and sorption to treatment materials during groundwater treatment: a pilot demonstration","authors":"Nicole A. Masters, Brian A. Marron, Adria Lau, Whitney G. Bailey, Stephen D. Richardson, Christopher L. Bellona","doi":"10.1016/j.seppur.2025.134308","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.134308","url":null,"abstract":"The rejection of a broad range of per- and polyfluoroalkyl substances (PFAS) by reverse osmosis (RO) and nanofiltration (NF) was evaluated using a pilot closed-circuit membrane system operating at three recoveries (80, 85, 90 %) treating aqueous film-forming foam (AFFF) impaired groundwater (total PFAS ∼ 14.3 µg/L). Evaluation of the membranes focused on 15 PFAS measured in the groundwater above 75 ng/L including carboxylates, sulfonates, fluorotelomer sulfonates, and sulfonamides, dominated by perfluorooctane sulfonate (PFOS).RO required higher pressures and energy to reach recovery setpoints than NF, in exchange for PFAS specific rejections greater than 99 %. Rejection by NF ranged from 97.9 to 99.8 % and was impacted by functional group (carboxylates &gt; sulfonates, fluorotelomer sulfonates &gt; sulfonamides) and increased by increasing chain lengths. Overall PFAS rejection by RO decreased between 85 and 90 % recovery, with discrete sampling demonstrating a decrease in rejection after 87 % recovery, indicating that the tradeoff between reduced retentate volume and decreased permeate quality is an important operational consideration.To evaluate PFAS sorption to treatment materials, methanol extractions were performed on pretreatment materials and one BW30 element. Adsorbed total PFAS mass was dominated by PFOS, with long-chain PFAS exhibiting preferential adsorption. Per gram of material extracted, a 0.2 µm cartridge filter accumulated the most PFAS. The membrane and IX softening resin had similar accumulation of PFAS, while accumulation was the lowest on greensand. PFAS chain length had the greatest impact on adsorption to the filter, membrane, and IX softening resin, sorption to greensand was more impacted by functional group.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"109 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144603413","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nickel in-situ doped cobalt-carbon composite loading on nickel foam to promote high-valent cobalt-oxo generation in peroxymonosulfate activation for ultra-fast organic oxidation and mechanism","authors":"Fangfang Yuan, Jing Jiang, Jiadian Wang, Min Wang, Zhenqi Xu, Yanbai Shen, Taizhuo Ma, Jing Kang, Zhiquan Chen","doi":"10.1016/j.seppur.2025.134299","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.134299","url":null,"abstract":"The cobalt-carbon composite (C@Co) stands out as an ideal catalyst for generating high-valent cobalt-oxo (Co(IV)=O) species during peroxymonosulfate (PMS) activation, however, its application is badly constrained by the disadvantages of the inefficiency and unstable of Co(IV)=O generation, along with the challenge of recycling. To solve this limitation, in this work, Ni in-situ doped C@Co grown on nickel foam (C@CoNi/NF) was fabricated. The C@CoNi/NF-700 prepared at 700℃ had the highest PMS activation efficiency toward bisphenol A (BPA). Almost 100 % of BPA can be removed in 100 s with the first-order reaction constant (<em>k</em>_obs) of 3.98 × 10^-2 s⁻¹. It was revealed that the Co(IV)=O played the pivotal role in BPA degradation with the contribution being 97.60 %. This led to the system exhibited high selective oxidation for organics, excellent anti-interference capabilities for co-existing ions in real water, wide pH adaptability and high stability. Theoretical calculation results showed that Co(IV)=O was generated with the cleavage of S-O and O-O bonds of PMS, which was totally different from the previous studies via the O-O and O–H bond cleavage. Additionally, the doped Ni⁰ can lower the reaction energy barrier of Co(IV)=O generation of C@Co. Finally, the continuous-flow experiment revealed the C@CoNi/NF-700 + PMS system exhibited a long-term stability and has a promising potential in practical purifying wastewater. This work not only developed one stable and easily recovery catalyst for rapidly selectively removing organics in wastewater, but also provided new insights into the Co(IV)=O generation pathway in PMS based AOPs.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"12 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144603418","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hybrid of photoelectrocatalysis and membrane processes as an efficient combination in pollutant removal from wastewaters: A review","authors":"Nahid Amini-Seresht, Marjan Moradkhan, Abdolreza Tarighati Sareshkeh, Hossein Shiri, Vahid Vatanpour, Mohsen Sheydaei","doi":"10.1016/j.seppur.2025.134286","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.134286","url":null,"abstract":"Membrane separation and photoelectrocatalysis (PEC), as efficient methods for wastewater treatment, can effectively remove various chemical contaminants. However, these processes have some limitations for example insufficient degradation of dissolved organic pollutants by PEC and fouling of membrane. This review comprehensively summarizes recent progress in hybrid PEC-membrane technique, particularly focusing on their synergistic mechanisms, membrane functions beyond filtration, and performance optimization strategies. Three key PEC/RO configurations are discussed, including post-treatment of RO permeate, treatment of RO concentrate, and RO-assisted recycling of undegraded pollutants. Moreover, various PEC/UF reactor designs are reviewed, demonstrating improved removal efficiencies of dyes, drugs, and salinity under optimized conditions. The role of ion exchange membranes (IEMs) in enhancing ion selectivity, charge separation, and contaminant transport is also highlighted, including novel bipolar and sandwich-type membrane architectures. These engineering innovations underscore the versatility and scalability of PEC-membrane hybrids and offer insight into next-generation sustainable water treatment technologies. Remaining challenges such as scale-up limitations, membrane durability, and flux recovery are also addressed to guide future development.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"191 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144594663","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study on influence factors and mechanism of Floc-Bubble interaction in the flotation treatment of drilling wastewater","authors":"Xiao Ma, Jian-Yi Chen, Ji-Wen Xu, Xiao-Jian Wu, Hao-Di Chi, Yao-Dong Wei","doi":"10.1016/j.seppur.2025.134300","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.134300","url":null,"abstract":"The increasing environmental burden of drilling wastewater calls for more efficient and mechanistically informed treatment strategies to support the sustainable development of oil and gas operations. This study systematically compares the performance of three flocculants—polyaluminum chloride (PAC), polyaluminum ferric silicate (PSAF), and aluminum sulfate (Al₂(SO₄)₃)—in the flocculation-flotation treatment of drilling wastewater, with an emphasis on elucidating floc–bubble interaction mechanisms. Flotation experiments demonstrated that PAC achieved the highest suspended solids (SS) removal efficiency (80.58 % at 1.0 g/L), followed by PSAF and Al₂(SO₄)₃. Comprehensive characterization, including FTIR, zeta potential, contact angle analysis, and floc size measurement, revealed that PAC formed large, moderately hydrophobic flocs with strong structural integrity and stable bubble adhesion. In contrast, Al₂(SO₄)₃ generated smaller, highly hydrophobic flocs with low interfacial energy barriers, leading to poor aggregate stability. The EDLVO theory was applied to calculate interaction energy profiles, demonstrating that floc–bubble adhesion is governed by the combined effects of van der Waals, electrostatic, and hydrophobic interactions. PAC presented the most balanced profile, combining high adhesion potential with strong post-attachment stability. These findings provide novel mechanistic insights for optimizing flocculation-flotation processes in complex wastewater systems, offering a theoretical basis for practical engineering applications.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"2 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144603411","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular dynamics investigation of solvent diffusion through nitrocellulose matrices in single-base propellants under water leaching environment","authors":"Mingyuan Wang, Teng Ren, Qianqiao Chen, Zhenggang Xiao","doi":"10.1016/j.seppur.2025.134301","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.134301","url":null,"abstract":"A detailed molecular dynamics study was conducted to investigate the diffusion mechanisms of ethanol-ether and ethanol-acetone mixed solvents in nitrocellulose (NC) during water leaching for solvent removal. This work presents the first exploration of the impact of NC nitrogen content and heterogeneous nitrogen distribution on solvent diffusion. Although results show hydrogen bonding predominates in ethanol-NC interactions, ethanol exhibits the highest diffusion coefficient due to its small molecular volume, which enables high jump frequency and low steric hindrance. In contrast, ether and acetone primarily interact with NC via van der Waals forces. Solvent diffusion coefficients significantly increase with elevated temperature, higher water content, increased NC nitrogen content, or heterogeneous nitrogen distribution, resulting from weakened solvent-NC hydrogen bonding. The increase of temperature intensifies solvent molecular thermal motion and increases the free volume of system, thus enhancing solvent diffusion. An increase in water content drives the formation of new interaction networks among water, solvent and NC molecules, weakening solvent-NC interactions whereas strengthening solvent-H₂O interactions. These changes enable water molecules with greater mobility to carry solvent molecules, facilitating solvent molecules diffusion. The increase of nitrogen content and heterogeneous nitrogen distribution enhances hydrogen bonding of NC intrachain. These lead to chain contraction and reduces the number of hydroxyl groups available for hydrogen bonding between NC with solvent, enhancing solvent diffusion. At 298 K and 11.08 % nitrogen content, heterogeneous nitrogen distribution can increase solvent diffusion coefficients up to 46.19 %. This work provides a theoretical basis for understanding the solvent removal process in single-base propellants.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"4 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144594764","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}