Separation and Purification Technology最新文献

{"title":"Liquid-liquid extraction and separation mechanism of aromatics and alkanes by ionic liquids","authors":"Mengfan Yin, Jiaxin Cui, Han Liu, Rui Zhang, Tao Zheng, Haiyan Liu, Zhichang Liu, Chunming Xu, Xianghai Meng","doi":"10.1016/j.seppur.2025.132668","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.132668","url":null,"abstract":"Selective separation of aromatics and alkanes is of great significance for molecular refining and meeting the consumption gap of aromatics. Liquid-liquid extraction (LLE) stands out for its favorable operating conditions and low energy demand among various separation methods. Extraction solvent is the key of LLE process. In this research, ionic liquids (ILs) were used as solvents for the separation of aromatics and alkanes, and the effect of anions and cations of ILs was explored using the distribution coefficient (<em>D</em>_aromatics), extraction selectivity (<em>S</em>_aromatics) and extraction performance index (<em>PI</em>) as evaluation indexes. The separation effect of single metal IL [Emim]Cl-1.0AlCl₃ was significantly better than that of organic solvent sulfolane, and its <em>D</em>_o-xylene, <em>S</em>_o-xylene and <em>PI</em> were 0.35, 51 and 18, respectively. To further improve the separation effect, the transition metal salt was added to synthesize bimetallic ILs, the content of transition metal salt was increased, the extraction effect was improved. [Emim]Cl-2.0AlCl₃-0.65AgCl was selected, and its <em>D</em>_o-xylene, <em>S</em>_o-xylene and <em>PI</em> were 1.01, 81 and 82, respectively. The extraction conditions were optimized, with temperature of 20 °C and the mass ratio of solvent to oil (S/O ratio) of 4. Under these conditions, <em>D</em>_o-xylene, <em>S</em>_o-xylene and <em>PI</em> of [Emim]Cl-2.0AlCl₃-0.65AgCl could reach 1.74, 313 and 545, respectively. [Emim]Cl-2.0AlCl₃-0.65AgCl could be recovered by vacuum distillation and exhibited excellent separation performance after reusing 6 times. The separation mechanism of aromatics by different solvents was explored by quantum chemistry simulation. For [Emim][AlCl₄], imidazole cation [Emim]⁺ exhibited a stronger interaction with o-xylene and played a leading role in the selective separation of aromatics. For [Emim][AgAlCl₅], there was π-complexation between bimetallic anions and o-xylene, and the anions and cations cooperated to promote the separation of aromatics and alkanes.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"30 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143713648","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":"Rational selection and evaluation of ionic liquid as extractant for efficient separation of hexane and methyl ethyl ketone azeotrope","authors":"Shigao Shen, Hongye Cheng","doi":"10.1016/j.seppur.2025.132699","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.132699","url":null,"abstract":"Efficient separation of azeotropic mixtures is of great importance for the recovery of valuable substances but poses significant challenges. In this study, we present an intensified separation of the methyl ethyl ketone and hexane azeotrope by liquid–liquid extraction using ionic liquids (ILs). A systematic framework combining thermodynamic model screening, experimental validation, and comprehensive process evaluation is proposed to investigate the industrial applicability of ILs for azeotrope separation. The pre-selection of promising IL candidates was guided by thermodynamic model predictions. Subsequent liquid–liquid equilibrium experiments demonstrated that 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF₆]) exhibits superior selectivity and distribution coefficient compared to traditional organic solvent. Entire process simulation further indicated a significant 81.2% reduction in energy consumption and a 71.6% decrease in solvent usage, rendering the separation process using ILs more cost-effective and environmentally sustainable. These findings provide a critical reference for separating other alkane and ketone azeotropes.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"125 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143713804","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":"Fe2+-Triggered Unexpected room temperature H2S catalytic oxidation activity in MIL-100(Fe)","authors":"Yeshuang Wang, Mingxian Duan, Zhelin Su, Chao Yang, Bingning Wang, Jiawei Kou, Huiling Fan","doi":"10.1016/j.seppur.2025.132695","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.132695","url":null,"abstract":"The abundant Fe³⁺ Lewis acidic sites and well-developed pore structure endow the Fe-MOFs with great potential for H₂S catalytic oxidation at room temperature, but their performance is inferior owing to the insufficient redox ability of the Fe³⁺ species inherent in frameworks. Herein, an effective protocol was proposed for the first time to remarkably improve the catalytic oxidation performance of MIL-100(Fe) under ambient conditions through the introduction of Fe²⁺ coordinatively unsaturated site (CUS) species into the framework. As expected, the sample after modification had a superior H₂S breakthrough capacity of 267.3 mg S/g, an 18.4-fold increase compared with that without Fe²⁺ CUS (14.5 mg S/g). The introduced Fe²⁺ species triggered the Fe³⁺/Fe²⁺ redox cycle for H₂S catalytic oxidation by enhancing the oxidative ability of the Fe³⁺ CUS intrinsic to the framework. Moreover, the Fe²⁺ CUS was also found act as an active site for O₂ activation into O₂ ^–, which not only provides an additional pathway for H₂S catalytic oxidation but also accelerates the redox cycling of Fe³⁺/Fe²⁺ during the catalytic oxidation process. On the basis of the experimental findings, a plausible catalytic mechanism involving mixed-valence iron sites in MIL-100(Fe) was proposed.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"35 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143702885","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":"2D g-C3N4/sodium alginate-chitosan photocatalytic hydrogel coating with electron-rich microenvironment remarkably enhances synergistic antibacterial and anticorrosive action","authors":"Zishuai Hu, Mankun Li, Yidan Pang, Yongmei Liang, Baochen Han, Jian Qi, Fanchun Meng, Yaqiang Li, Guangqian Zhu, Lekbach Yassir, Jianhui Li, Dan Liu","doi":"10.1016/j.seppur.2025.132692","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.132692","url":null,"abstract":"Hydrogel coatings demonstrate potential for protecting against microbiologically influenced corrosion; however, they encounter limitations related to weak mechanical properties and toxicity from chemical crosslinkers. In this study, we prepared a photocatalytic antibacterial hydrogel coating using chitosan and sodium alginate loaded with 2D g-C₃N₄, which exhibited robust tensile properties, low swelling rates, and exceptional antibacterial efficacy against Escherichia coli and Staphylococcus aureus. The antibacterial activity is primarily attributed to the adsorption of bacteria by –NH₂ groups and the generation of reactive oxygen species by 2D g-C₃N₄. Furthermore, the electron-rich microenvironment created by –NH₂ and –OH groups attract the h⁺ generated during 2D g-C₃N₄ photocatalysis, thereby enhancing the efficiency of charge carrier separation. Density functional theory calculations further support this conclusion. The incorporation of 2D g-C₃N₄ nanomaterials alters the hydrogel coating structure, disrupting hydrogen bonding and exposing additional –NH₂ groups that bind with H⁺ to improve active adsorption. This innovative hydrogel coating offers a novel strategy for protecting against microbial corrosion in marine environments.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"40 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143702932","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":"Highly hydrophilic multi-channel CHA membrane for the fabrication of packed bed membrane reactor to boost CO2 hydrogenation to methanol","authors":"Jiahao Qin, Liang Chen, Yanhong Li, Xiaofang Chen, Bo Liu, Aisheng Huang","doi":"10.1016/j.seppur.2025.132516","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.132516","url":null,"abstract":"The conversion of CO₂ into value-added chemicals has drawn intense interest in science and industry. In recent years, thermal catalysis based CO₂ hydrogenation to methanol has emerged as a prominent research area. However, conventional catalysts employed in thermocatalytic reactions exhibit inadequate performances in terms of CO₂ conversion, methanol selectivity, and long-term stability. To address these challenges, firstly, we have developed a metal–organic framework (MOF) Cu/Zn/Zr-BTC derivatived CuO-ZnO-ZrO₂ catalyst for CO₂ hydrogenation. Subsequently, the Cu/Zn/Zr-BTC derivatived CuO-ZnO-ZrO₂ catalyst was loaded into the inside of the 19-channel monolithic chabazite (CHA) zeolite membrane to fabricate a multi-channel packed-bed membrane reactor (MC-PBMR) for CO₂ hydrogenation to methanol. Attributing to <em>in-situ</em> removal of by-product water through the highly water-selective 19-channel CHA zeolite membrane during CO₂ hydrogenation to methanol, high CO₂ conversion (37.6 %) and methanol selectivity (93.4 %) can be obtained at 548 K and 3.0 MPa. The MC-PBMR demonstrates exceptional thermal stability and mechanical durability, showing no performance degradation after 200 h time-on-stream at 548 K and 3.0 MPa. Further, in comparison with the single tubular membrane reactor, the multi-channel CHA membrane reactor has a higher thermal stability and surface-to-volume ratio, enhanced mechanical strength, and superior packing density, enabled as a viable candidate for scalable, high-efficiency methanol production. This novel design is expected to effectively address the operational and industrial demands for sustainable CO₂ hydrogenation applications.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"7 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143713649","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":"Ni-substituted POM@UIO-66 catalyst for high-efficiency catalytic conversion of larch lignin","authors":"Haoyu Deng ,&nbsp;Yuting Liu ,&nbsp;Xiangyu Li ,&nbsp;Junyou Shi ,&nbsp;Dan Zhang ,&nbsp;Wenbiao Xu","doi":"10.1016/j.seppur.2025.132688","DOIUrl":"10.1016/j.seppur.2025.132688","url":null,"abstract":"<div><div>Converting abundant lignin resources into high-value chemicals has always been a pivotal approach in biomass refining. Among various methods, catalytic oxidative depolymerization stands out as one of the most promising approaches due to its mild reaction conditions and remarkable efficiency. In this study, we present a series of transition metal-substituted Ni/Co-PMo/PW@UIO-66 catalysts, among which NiPMo@UIO-66 demonstrated the superior catalytic performance after thorough characterization. Through more in-depth research, it was found that under the optimal reaction conditions of 160 °C, 1.0 MPa O₂, and 3 h, the strong Brønsted acidity inherent in POM, combined with the excellent redox properties, the moderate Lewis acidity provided by Ni and Zr, and the improved substrate-catalyst interfacial contact offered by the UIO-66 carrier, synergistically yielded the formation of the high amount of primary products and outstanding selectivity (&gt;90 %). Therefore, the optimal yields of vanillin and methyl vanillate reached 11.26 wt%. Additionally, reusability experiments demonstrated that UIO-66 ensures its recyclability, with the NiPMo@UIO-66 catalyst exhibiting excellent catalytic activity over 5 cycles, albeit with a slight decline in the yield of aromatic monomers. In terms of stability, the POM undergoes partial decomposition after multiple uses, while the UIO-66 framework maintains remarkable stability. This study aims to provide insightful and inspiring contributions to the design of catalysts within the lignin catalytic oxidative valorization system.</div></div>","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"365 ","pages":"Article 132688"},"PeriodicalIF":8.1,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705037","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":"Sunlight activation of persulfate by g-C3N4@FexTi3-xO4 photocatalyst for atrazine degradation","authors":"Ruijuan Zhang, Xinran Yu, Weijun Tian, Minghan Li, Jing Zhao, Zhiyang Lu, Bingkun Liu, Bingjie Huo, Zhuo Chen, Xinbo Wang","doi":"10.1016/j.seppur.2025.132694","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.132694","url":null,"abstract":"Atrazine (ATZ) is a highly persistent, not readily decomposable triazine herbicide that is widely distributed in the environment, causing not only ecological impacts but also harm to human health. In this study, g-C₃N₄@Fe_xTi_3-xO₄ catalysts were prepared for photocatalytic activation of peroxydisulfate (PDS) to degrade ATZ in water. An exploration was conducted into the impact of various environmental factors on ATZ degradation, and a subsequent analysis was performed on the degradation mechanism. The results showed that g-C₃N₄@Fe_xTi_3-xO₄ exhibited excellent PDS activation properties and removed more than 99 % of ATZ in water within 120 min. The ATZ degradation efficiency increased significantly with the increase of catalyst dosing (50–––500 mg/L) and PDS concentration (0.1–––2 mM). Catalysts demonstrate exceptional degradation performance under both neutral and acidic conditions, particularly under acidic conditions where the degradation time of atrazine is reduced to 40 min. Moreover, the electron paramagnetic resonance (EPR) and free radical quenching experiments confirmed the occurrence of a free radical conversion process, which primarily includes the active species of ⋅OH and<span><math><mrow is=\"true\"><mi is=\"true\">S</mi><msubsup is=\"true\"><mi is=\"true\">O</mi><mrow is=\"true\"><mn is=\"true\">4</mn></mrow><mrow is=\"true\"><mo is=\"true\">·</mo><mo is=\"true\">-</mo></mrow></msubsup></mrow></math></span>. And ⋅OH, <span><math><mrow is=\"true\"><mi is=\"true\">S</mi><msubsup is=\"true\"><mi is=\"true\">O</mi><mrow is=\"true\"><mn is=\"true\">4</mn></mrow><mrow is=\"true\"><mo is=\"true\">·</mo><mo is=\"true\">-</mo></mrow></msubsup></mrow></math></span>and h⁺ is involved in the process of ATZ degradation. Results of degradation pathways and toxicity analysis has demonstrated g-C₃N₄@Fe_xTi_3-xO₄ to be highly effective in reducing the ecological impact of ATZ, and the catalytic material possesses excellent recycling potential, making it ideal for use in real-world environments.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"88 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143702891","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":"Efficient solar-driven interfacial evaporation of high-boiling organic solvents over arylamine-based conjugated microporous polymer/polyimide aerogels","authors":"Rao Tao, Hui Zheng, Zhi Hu, Qihui Wang, Qinyuan Tang, Qiucheng Fu, Jian Xiang, Hongfei Zhang, Wentian Wang, Yepeng Yang","doi":"10.1016/j.seppur.2025.132702","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.132702","url":null,"abstract":"Herein, a promising solar-driven interfacial evaporation technology was developed for the efficient separation of high-boiling organic solvents. Three novel arylamine-based conjugated microporous polymer/polyimide aerogels, PI/PBP-Tr, PI/PBP-Te, and PI/PBP-He, were successfully synthesized through directional freezing technology, with a low thermal conductivity of 0.037, 0.035, and 0.034 W·m⁻¹·k⁻¹. The as-prepared PI/PBP aerogels exhibited remarkable solar-driven evaporation capabilities in high-boiling solvents including <em>N</em>, <em>N</em>-dimethylformamide (DMF), <em>N</em>, <em>N</em>-dimethylacetamide (DMAc), dimethyl sulfoxide (DMSO), and <em>N</em>-methylpyrrolidone (NMP). Under 1 sun illumination, the PI/PBP-Tr, PI/PBP-Te, and PI/PBP-He evaporators achieved high evaporation rates of 2.47, 2.56, and 2.65 kg·m⁻²·h⁻¹ for DMF, respectively. PI/PBP-He evaporator had evaporation rates of 1.63, 1.02, and 0.54 kg·m⁻²·h⁻¹ for DMAc, DMSO, and NMP, respectively. Furthermore, the PI/PBP-He evaporator exhibited exceptional purification performance, achieving retention rates of over 99 % for dye molecules such as basic fuchsin, rhodamine B, and methyl orange.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"23 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143713650","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":"Optimized ion selectivity in semiaromatic based nanofiltration membranes via PDADMAC and PSS layer-by-layer self-assembly","authors":"Tanaz Moghadamfar, Julio López, José Luis Cortina, Luis J. del Valle, Mònica Reig","doi":"10.1016/j.seppur.2025.132696","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.132696","url":null,"abstract":"The increasing demand for water treatment in arid and semiarid areas has led to the exploration of the potential integration of polymeric nanofiltration membranes for selective separation of monovalent and multivalent ions from surface waters with high salinity. This study investigates the modification of semiaromatic-based polyamide nanofiltration membrane (Fortilife-XN™) using polyelectrolyte multilayers through the layer-by-layer (LbL) technique to enhance ion selectivity and cation rejection. Poly(diallyl dimethylammonium chloride) (PDADMAC) and poly(sodium-4-styrene sulfonate) (PSS) were used to coat the membranes, with varying bilayer numbers to assess their impact on membrane performance. Membranes were characterized and tested with synthetic solutions mimicking Llobregat river water (Spain) to determine membrane performance in terms of water flux and rejections. Besides, data was fitted to the Solution-Electro-Diffusion-Film model to determine membrane permeances to species. Results showed that the membrane coated with 5.5 bilayers exhibited the highest selectivity for monovalent and divalent cations, with significant improvements in ion rejection. Specifically, Mg(II) rejection increased to 93 %, and selectivity for K/Mg and Na/Mg rose by 42 % and 60 %, respectively. Furthermore, the selectivity for K/Ca and Na/Ca improved by 92 % and 140 %, with Ca(II) rejection reaching 91 %. The modified membranes exhibited water permeability comparable to the unmodified membrane, with the (PDADMAC/PSS)4.5 membrane showing the highest permeability, owing to its optimal balance of roughness (77 nm) and contact angle (20°). These findings highlight the effectiveness of polyelectrolyte multilayers in enhancing the selectivity capabilities of nanofiltration membranes for salinity reduction in surface water treatment for drinking water production as substitution of reverse osmosis.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"51 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143713651","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":"Optimization of chitosan-based demulsifiers via interfacial displacement: A molecular dynamics and principal component analysis approach","authors":"Yuanhong Yu, Xianyu Song, Xu Yang, Chengjie Wang, Xiaoyu Wu, Yanglong Wang, Wenjun Xiang, Shuangliang Zhao, Honglai Liu","doi":"10.1016/j.seppur.2025.132693","DOIUrl":"https://doi.org/10.1016/j.seppur.2025.132693","url":null,"abstract":"Chitosan-based materials, distinguished by eco-friendly attributes and tunable side-chain modifications, offer a viable next-generation approach for emulsion separation. The structural properties of asphaltenes, particularly island and archipelago configurations, significantly affect emulsification dynamics in the oil and gas industry. Modifying chitosan enhances its ability to displace asphaltenes at the oil/water interface, thereby expediting emulsion separation. This study focuses on ethylene oxide- and zwitterion-modified chitosan. Experimentally validated molecular dynamics (MD) simulations, coupled with unsupervised learning-based principal component analysis (PCA), are employed to analyze the interfacial displacement. Interfacial tension obtained using pendant drop tensiometry was systematically examined, providing critical validation for the computational predictions. The interfacial tension at varying asphaltene concentrations reveals a strong experimental correlation (R² = 0.95), further confirming the high accuracy of the computational framework. Zwitterion-modified chitosan, despite exhibiting lower interfacial tension, does not show a significant improvement in displacement efficiency. In contrast, ethylene oxide-modified chitosan significantly enhances interfacial displacement efficiency compared to unmodified chitosan, achieving a 22.22–57.15 % increase for island-like asphaltene and a 26.67–44.45 % increase for archipelago-shaped asphaltene. The enhanced performance of ethylene oxide-modified chitosan is attributed to its ability to increase van der Waals interactions with asphaltene, which destabilize asphaltene films and facilitate interfacial displacement. Furthermore, van der Waals interactions between the demulsifier and asphaltenes, rather than electrostatic interactions, are discovered to boost displacement efficiency and demulsification performance. PCA reveals the competitive adsorption between chitosan and asphaltenes at the oil/water interface, driving asphaltene displacement and destabilization, ultimately leading to efficient emulsion separation. This integrated approach not only elucidates the molecular-level mechanistic foundations of chitosan-based demulsification but also provides a versatile framework for the rational design of other biopolymer-based interfacial materials.","PeriodicalId":427,"journal":{"name":"Separation and Purification Technology","volume":"57 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143702894","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}