Industrial & Engineering Chemistry Research最新文献

{"title":"A Low-Cost Method for Characterizing the Inception and Extent of Cavitation in High-Pressure Homogenizers","authors":"Andreas Håkansson","doi":"10.1021/acs.iecr.5c00512","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00512","url":null,"abstract":"High-pressure homogenizers are prone to cavitation, which causes wear and influences breakup efficiency. However, the inception point, as well as the extent and intensity, depends on geometry, operation, and fluid properties. While several methods have been previously suggested to characterize cavitation in homogenizer valves (including ultrasonic methods), they have required highly specialized, sensitive, and costly equipment. Consequently, these methods have not been widely adopted. This contribution demonstrates how a low-cost (∼$100) handy recorder, combined with simple audio processing (software provided), can be used to rapidly measure cavitation inception and extent in a high-pressure homogenizer. For the laboratory-scale homogenizer used to exemplify the method, cavitation inception occurs at a cavitation number of 0.15. From an applied perspective, this approach shows how the operator can easily choose between running the homogenizer with or without cavitation by adjusting the backpressure (i.e., having no backpressure results in cavitation regardless of homogenizing pressure, while a 5 MPa backpressure suppresses cavitation regardless of homogenizing pressure).","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"75 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143758049","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Correction to “Intensification Mechanism of Acidic Imidazole-Based Ionic Liquids on the Synthesis of 1,3,5-Trioxane Catalyzed by Sulfuric Acid”","authors":"Ke Yuan, Tao Zhang, Li Lv, Yan Wang, Zongpeng Zou, Shengwei Tang","doi":"10.1021/acs.iecr.5c01119","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c01119","url":null,"abstract":"The authors regret to report that they have identified two errors in the article published in 2024. Based on these errors, the corrigendum to the original article is as follows: <b>Corrigendum to Abstract:</b> “The yield of TOX was increased from 13.84 to 16.95% with the addition of 0.5 mol [PS<sub>2</sub>Im]HSO<sub>4</sub> per kilogram of FA solution” is corrected to “The yield of TOX was increased from 4.21 to 5.14% with the addition of 0.5 mol [PS<sub>2</sub>Im]HSO<sub>4</sub> per kilogram of FA solution”. <b>Corrigendum to eq 3:</b> Equation 3 is corrected as shown below. The second sentence of paragraph two in Section 2.2.2, “The number 5.35 is the calibration coefficient of the GC analysis” was corrected to “The number 4.87 is the calibration coefficient of the GC analysis”. <b>Corrigendum to the Supporting Information:</b> The new version of the standard curve for TOX quantification is corrected as Figure SC2 of Supporting Information with this Correction. <b>Corrigendum to Figure 3:</b> Figure 3 is corrected as shown below. Figure 3. Variation of TOX concentrations in reaction liquids with reaction time. (a) H<sub>2</sub>SO<sub>4</sub> (0.6 mol/kg) + ILs (0.1 mol/kg) and (b) H<sub>2</sub>SO<sub>4</sub> (0.6 mol/kg) + ILs (0.5 mol/kg) (The FA concentration in the feed stream was 50 wt %, and the reaction temperature was 100 °C. Lines were fitted by eq 9. Dots were experimental results.) <b>Corrigendum to Table 1:</b> Table 1 in original article is corrected as shown below. mol/kg = molality [mol × (kg FA aqueous solution)<sup>−1</sup>]. The equilibrium concentration of TOX in reaction solutions. <i>k</i><sub>1</sub> and <i>k</i><sub>2</sub> are, respectively, the rate constants of the forward and the reverse reactions with a 50 wt % FA solution at 100 °C. <i>K</i> is the equilibrium constant of reaction in eq 1. <b>Corrigendum to description of the experimental results in Section 3.2:</b> Lines 4–13 of paragraph two in Section 3.2, the sentences “When 0.1 mol/kg of [PMIm]HSO<sub>4</sub>, [PSMIm]HSO<sub>4</sub> and [PS<sub>2</sub>Im]HSO<sub>4</sub> were respectively added, the equilibrium yields of TOX were 14.35, 15.04, and 15.58%, respectively. Compared with 13.84%, which was the equilibrium yield of TOX with H<sub>2</sub>SO<sub>4</sub> as catalyst, the relative increments were 3.7, 8.7, and 12.6%, respectively. When the ILs dosages were increased to 0.5 mol/kg, the equilibrium yields of TOX were increased to 16.19, 16.49, and 16.95%, respectively. Compared with the equilibrium yield of TOX with H<sub>2</sub>SO<sub>4</sub> as catalyst, the increments were 16.9, 19.1, and 22.5%, respectively” are changed to “When 0.1 mol/kg of [PMIm]HSO<sub>4</sub>, [PSMIm]HSO<sub>4</sub> and [PS<sub>2</sub>Im]HSO<sub>4</sub> were respectively added, the equilibrium yields of TOX were 4.35, 4.56, and 4.72%, respectively. Compared with 4.21%, which was the equilibrium yield of TOX with H<sub>2</sub>SO<sub>4</sub> as catalyst, the relative increments were 3.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"73 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143758733","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Application of CP-PC-SAFT and PC-SAFT for Simultaneous Prediction of LLE and High-Pressure VLE with Universal k12 Values: II. Systems of Gases and Aliphatic Hydrocarbons with O-, S-, and N-Heterocyclic Compounds","authors":"Aviva Fredj Elias, Ilya Polishuk","doi":"10.1021/acs.iecr.5c00051","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00051","url":null,"abstract":"This work continues a series of studies examining the reliability of critical point-based perturbed-chain statistical association fluid theory (CP-PC-SAFT) and PC-SAFT EoS models with universal <i>k</i>₁₂ values (0.023 and 0.017, respectively) for predicting vapor–liquid equilibrium (VLE) and liquid–liquid equilibrium (LLE) in systems of gases and aliphatic hydrocarbons with substituted aromatics and heterocyclic compounds. This time, systems of pyrrole, furan, tetrahydrofuran, thiophene, 1,4-dioxane, tetrahydrothiophene, γ-valerolactone, 2,3-benzofuran, and sulfolane are considered. It is found that PC-SAFT is usually more accurate than CP-PC-SAFT in modeling vapor pressures but inferior in estimating densities and sound velocities. The relation of the latter result to the additional fictitious critical point predicted by PC-SAFT is discussed. PC-SAFT is typically less accurate than CP-PC-SAFT in predicting the high-pressure VLE in the systems of gases. Due to rigorous obedience of pure compounds' <i>T</i>_c and <i>P</i>_c, CP-PC-SAFT has an obvious advantage in predicting the critical VL data. At the same time, PC-SAFT is somewhat more accurate in estimating VLE in butane and butene isomer systems. The CP-PC-SAFT predictions for LLE in systems of <i>n</i>-alkanes with pyrrole and γ-valerolactone continue the patterns found in the previously discussed cases. In particular, it accurately estimates upper critical solution temperatures (UCSTs) and compositions of heterocyclic compound-rich phases but deviates from the data of <i>n</i>-alkane-rich ones. PC-SAFT underestimates UCSTs and yields poorer results for both LLE phases. The considered models comparably predict binary LLE in <i>n</i>-alkane–sulfolane systems. CP-PC-SAFT is generally superior to PC-SAFT in evaluating LLE in the considered aliphatic–aromatic–heterocyclic ternary systems. Based on the findings of this study, it can be concluded that both models with the universal <i>k</i>₁₂ values can be used for preliminary evaluation of inaccessible data on phase equilibria in a large number of systems including gases and aliphatic hydrocarbons with heterocyclic compounds. CP-PC-SAFT may be more reliable in estimating LLE and high-pressure VLE, while PC-SAFT may be more accurate in predicting low-pressure VLE data.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"1 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143758047","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sulfur-Mediated Promotion of NH3-SCR Activity on CeO2 Catalysts: An In-Depth Analysis","authors":"Qingze Zhang, Zhaoying Wang, Xufeng Mai, Yuanhong Zhong, Ming Sun, Lin Yu","doi":"10.1021/acs.iecr.4c04390","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04390","url":null,"abstract":"To elucidate the promotional effect and underlying mechanisms of sulfur doping on the NH₃-SCR performance of CeO₂ catalysts, a detailed study of sulfated CeO₂ catalysts was conducted. The CeO_<i>x</i>S_0.1 catalyst, with modest sulfur doping, outperforms its pure CeO₂ counterpart, achieving over 90% NO_<i>x</i> conversion and above 98% N₂ selectivity within the temperature range of 230–480 °C. The enhanced catalytic activity is attributed to the ability of sulfur doping to inhibit the overoxidative dehydrogenation of NH₃, thus improving N₂ selectivity. Sulfation introduces dispersed amorphous sulfate species on the CeO₂ surface, which, despite minimally affecting the catalyst’s crystal structure and surface properties, significantly contribute to the surface acidity by generating S–OH and S═O radicals. These radicals enhance the catalyst’s reducibility and oxygen storage capacity, both crucial for the NH₃-SCR reaction. However, increasing sulfur doping content leads to the formation of bulk and quasi-bulk sulfates within CeO₂, reducing their chemical reactivity and negatively impacting NH₃-SCR activity. NH₃-TPD and Py-IR analyses reveal that sulfation increases the number of strong acid sites on the surface, introducing new Brønsted acid sites with reactivity comparable to that of Lewis acid sites. Consequently, sulfation is identified as an effective strategy to boost the SCR activity of CeO₂ catalysts, offering a promising approach for the development of more efficient catalysts for environmental protection technologies.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"1 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143736919","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Carbon Reduction Strategy for the Growth of Ni Nanoparticles on Binary TiO2–Al2O3 for CO2 Methanation","authors":"Li Qiu, Yuxin Kang, Yubin Li, Huiqin Wang, Sha Li, Xiaoliang Yan","doi":"10.1021/acs.iecr.5c00248","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00248","url":null,"abstract":"Achieving targeted activity and stability in heterogeneous catalysts by concurrently increasing the number of metal active sites and reducing particle size remains a significant challenge. Herein, we effectively design a robust Ni catalyst through a reduction–oxidation–reduction (ROR) strategy, involving an initial carbon reduction, followed by oxidation and a final H₂ reduction. The structural evolution of different Ni features was monitored at each stage. Strong metal–support interaction and encapsulated structure on the initially carbon-reduced Ni catalyst were formed and presented inferior CO₂ methanation activity. Notably, a high Ni loading of 14.8 wt % on the binary TiO₂–Al₂O₃ support, obtained by the ROR approach, possessed a small particle size of 12.3 ± 3.4 nm and tailored interactions between Ni and the support. Compared to a low-loading Ni/TiO₂–Al₂O₃, the high-loading Ni catalyst exhibited superior activity and stability as well as low active energy for CO₂ methanation. The origin for the enhanced catalytic performance was discussed based on the available Ni active sites and metal–support interaction.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"232 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745445","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dynamic Process Flexibility Analysis Using Neural Networks and a Volumetric Flexibility Index","authors":"Zhongyu Zhang, Biao Huang, Zukui Li","doi":"10.1021/acs.iecr.4c04545","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04545","url":null,"abstract":"Uncertain parameters are common in real-world chemical processes due to inherent variations, underscoring the essential need for operational flexibility. In dynamic process systems, the feasible operation region evolves over time, complicating the assessment of flexibility. Current approaches for evaluating dynamic process flexibility are largely adaptations of techniques used for steady-state flexibility analysis, including the extended active set method and the extended vertex method. These strategies aim to identify the maximum allowable deviations of uncertain parameters from their nominal values. However, such conventional indices may lack reliability when the selected nominal point significantly deviates from the central position and/or when the feasible region exhibits nonconvex characteristics. In this paper, we propose a volumetric flexibility index to the dynamic systems and combine Physics-Informed Neural Network for Control (PINNC) and Convolutional Neural Network (CNN) to determine the flexibility index value. The PINNC model acts as a surrogate for the system’s dynamic model, while the CNN classification network model identifies the feasible region for uncertain parameters. The proposed framework effectively handles nonconvex feasible regions. Its effectiveness and advantages are highlighted through comparisons with existing methods.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"58 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143736914","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Adhesive Mechanism of Polymer Patches with Densely Populated Convex and Concave Micropatterns in Dry and Wet Environments","authors":"Bin Lan, Yuzhi Liu, Shuang Wu, Junlong Yang, Qi Yang","doi":"10.1021/acs.iecr.5c00135","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00135","url":null,"abstract":"Fabricating polymer patches with highly adhesive properties through physical bonding methods offers the advantage of facile mass production, while avoiding the complexities and potential toxicity associated with chemical reactions and reagents. The adhesive performance of physically bonded polymer patches is intricately linked to their microstructural features. However, a significant knowledge gap persists regarding the influence of microstructures on the adhesive strength. Designing and controlling microstructures to achieve highly adhesive strength, particularly in wet environments, remains a critical challenge. In this study, we designed two simple yet representative micropattern patches utilizing van der Waals force and suction effect. The adhesion behavior was systematically analyzed in dry and wet environments by considering key structural dimensions and external stress. We explored the underlying adhesion mechanisms, developed a theoretical model to calculate the interfacial adhesion strength, and compared the performance of different microstructures in wet environments. These findings provided insights into optimizing interfacial adhesion, offering theoretical and empirical guidance for developing advanced adhesive patches with potential clinical applications.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"32 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745620","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Construction of Polyurethane with Excellent Water-Tolerant and Self-Healing Properties by the Efficient Synergy of Imine Bonds and Aliphatic Long Chains","authors":"Hailin Huang, Zhiyi Huang, Xingshan Yin, Xiaofeng Lin, Lei Ji, Yingjuan Sun, Wenjing Lin, Jianxiong He, Jiahui He, Guobin Yi","doi":"10.1021/acs.iecr.5c00332","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00332","url":null,"abstract":"Thermoplastic polyurethane (TPU) elastomers are widely used as substrates for flexible sensing due to their excellent toughness and self-healing properties. However, water interference seriously impacts the mechanical and self-healing performance of TPU. Herein, a novel hydroxy-terminated polybutadiene-based polyurethane (HPU) with water tolerance and self-healing properties was constructed by the synergy of water-sensitive dynamic imine bond and aliphatic long side chains (glycidyl methacrylate (GM)). The introduction of GM enhances the water tolerance of HPU and reduces the polymer segment symmetry. This enables segment mobility to activate the dynamic imine bond metathesis, crucial for the self-healing of HPU. With this unique structure, HPU exhibits outstanding water tolerance, remaining stable underwater for 3 days without significant mechanical property decay. It also has a high self-healing efficiency, over 95% at 35 °C in 24 h and 79% underwater. In addition, HPU shows excellent mechanical properties (tensile strain: 1171%, tensile strength: 4.2 MPa, toughness: 34.9 MJ/m³). These excellent properties endow HPU with great potential in practical applications, especially in humidity-sensing. The humidity-sensing application based on HPU has a broad detection range (11–95% relative humidity (RH)) and stable signals in water. This elastomer, with excellent water tolerance and high self-healing, is expected to expand the practical applications of flexible sensing materials in harsh humidity or underwater environments.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"58 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745442","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multistep Reaction Pathway and Kinetics of the Thermal Decomposition of Catalyst Precursors: Copper(II)–Zinc Hydroxycarbonates","authors":"Kazuki Arima, Yuta Aoki, Mito Hotta, Nobuyoshi Koga","doi":"10.1021/acs.iecr.5c00217","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00217","url":null,"abstract":"The Cu–Zn hydroxycarbonates serve as precursors for the preparation of CuO–ZnO and Cu–ZnO catalysts for methanol synthesis. In this study, the multistep thermal decomposition of Cu–Zn hydroxycarbonates with varying Cu:Zn ratios was investigated using a methodologically sound kinetic analysis procedure. The objective was to provide fundamental data regarding the heterogeneous reaction scheme and kinetics of multistep thermal decomposition. It is expected that the fundamental kinetic data will subsequently be optimized for the specific Cu–Zn hydroxycarbonate under specific reaction conditions and utilized for refining the processing conditions to prepare CuO–ZnO and Cu–ZnO. The Cu–Zn hydroxycarbonates with different Cu:Zn ratios were characterized as malachite, zincian malachite, aurichalcite, and hydrozincite, as well as these mixtures depending on the Cu:Zn ratio. For all Cu–Zn hydroxycarbonate samples, the multistep thermal decomposition was individually modeled as a partially overlapping five-step process to produce CuO–ZnO via poorly crystalline intermediate oxycarbonates or carbonates. The contribution and kinetic parameters of each reaction step in individual samples with specific Cu:Zn ratios were tabulated, which were correlated to the stoichiometry of the multistep reaction and compared between different samples.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"183 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745443","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New ATPSs Containing Choline Salts and Propan-1-ol: Phase Equilibria, eNRTL Modeling, and Partitioning Studies","authors":"Pedro Velho, Eduardo Sousa, José T. Coelho, Diogo Moreira, Eugénia A. Macedo","doi":"10.1021/acs.iecr.5c00145","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00145","url":null,"abstract":"In this work, the liquid–liquid equilibria (LLE) of the Aqueous Two-Phase Systems (ATPSs) {propan-1-ol (1) + choline bicarbonate ([Ch][Bic]) or choline dihydrogen citrate ([Ch][H₂Cit]) (2) + water (3)} were assessed at 298.15 K and 0.1 MPa. Solubility curves were estimated by the “cloud-point” method, while tie-line composition data were determined using third-degree polynomials of liquid density (ρ) and electrical conductivity (κ). The obtained LLE data were correlated with low standard deviations (σ_SD) using various empirical models, such as the ones of Han et al. for solubility data (3.8 &lt; σ_SD × 10³ &lt; 11) and Bancroft-Hubard for tie-line composition data (3.4 &lt; σ_SD × 10² &lt; 4.6). Tie-line composition data were also described with the electrolyte-Non-Random Two-Liquid (eNRTL) model, considering the ATPSs as mixed solvent media with strong salts and obtaining low standard deviations (7.3 &lt; σ_SD × 10⁷ &lt; 7.7). Although very successful, this modeling approach required a significant number of adjustable parameters to describe all the interacting species, which may be intensive from a computational point of view. Moreover, during thermodynamic modeling, nonrandomness factors based on calculations at the Density Functional Theory (DFT) level were applied for propan-1-ol (α = 0.1970) and water (α = 0.3333), while a fixed value was used for the choline salts (α = 0.2). Finally, to demonstrate the practical potential of these ATPSs for removing pharmaceutical pollutants from water, partition studies of salicylic acid (Sa) were conducted in these systems, attaining promising partition coefficients (2.1 ± 0.3 &lt; <i>K</i> &lt; 5.6 ± 0.9) and extraction efficiencies (53 ± 2 &lt; <i>E</i>/% &lt; 87 ± 3), specially for the system containing [Ch][H₂Cit] (4.4 ± 0.5 &lt; <i>K</i> &lt; 5.6 ± 0.9) and (77 ± 2 &lt; <i>E</i>/% &lt; 87 ± 3). Moreover, a positive effect on these performance indicators was observed with growing lengths of tie-line (TLLs), for which a significant affinity exists between the target solute and propan-1-ol.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"70 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143736414","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}