Industrial & Engineering Chemistry Research最新文献

{"title":"Shear Viscosity of Short-Chain Imidazolium Ionic Liquids from Equilibrium and Nonequilibrium Molecular Dynamics: Atomistic and Coarse-Grained Levels","authors":"Ekaterina G. Odintsova, Darya L. Gurina, Sergey E. Kruchinin, Michael G. Kiselev, Yury A. Budkov","doi":"10.1021/acs.iecr.4c03545","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03545","url":null,"abstract":"The ability to predict transport properties, such as viscosity, through molecular simulation is a valuable advantage. Obtaining reliable estimates for these properties can be more challenging compared to equilibrium properties. Our manuscript focuses on an in-depth discussion of two prominent methods for predicting transport properties: equilibrium molecular dynamics (EMD) using the Green–Kubo approach and nonequilibrium molecular dynamics (NEMD) with the periodic perturbation method. These methods were utilized to calculate the shear viscosity of highly viscous room-temperature ionic liquids (RTILs), specifically 1-ethyl-3-methylimidazolium tetrafluoroborate [EMIM][BF₄] and 1-butyl-3-methylimidazolium tetrafluoroborate [BMIM][BF₄]. Additionally, we assessed both all-atom and coarse-grained models for describing the RTILs, as well as examined the impact of various parameters such as barostat, ensemble, acceleration step, length, and number of trajectories on viscosity calculation. Our analysis revealed that the NEMD method provided the most accurate predictions of shear viscosity for short-chain imidazolium ionic liquids. The influence of barostat and ensemble choice was found to be minimal, and reducing the acceleration step in the NEMD method can help decrease simulation time while maintaining accuracy.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"24 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143083856","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":"Catalytic and Noncatalytic Pyrolysis of Waste Plastics: Comparative Analysis of Liquid Products from Polyethylene, Polypropylene, and Mixed Plastics with Diesel and Petrol","authors":"Manjur Rahaman, Sangit Paul, Narayan Ch. Das","doi":"10.1021/acs.iecr.4c04155","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04155","url":null,"abstract":"The exponential increase in plastic production over the past few decades has led to a corresponding surge in the level of plastic waste generation. Despite efforts to recycle, the growth in plastic waste recycling has not kept pace with the amount of waste generated, resulting in a significant environmental burden. Conventional plastic waste management strategies have considerable drawbacks. This has necessitated the exploration of alternative methods for efficient and sustainable plastic waste management. Pyrolysis has emerged as a promising solution for converting plastic waste into valuable liquid fuels. In this paper, the effect of catalyst on yield and product distribution is assessed, and a comparative study of the liquid products obtained from the pyrolysis of waste polyethylene (PE), waste polypropylene (PP), and waste mixed plastics is conducted. The resulting pyrolysis oils are analyzed in terms of their composition and physical properties and compared with conventional fuels such as diesel and petrol. Pyrolysis oil yields were significantly influenced by the presence of a catalyst, with yields ranging from 62 to 73% for liquid products, depending on feedstock and catalyst use. Chemical composition analysis revealed hydrocarbon distributions ranging from C5 to C24, with saturated hydrocarbons constituting up to 25% of the total and unsaturated hydrocarbons up to 20%. Physical property analysis showed that the pyrolysis oil’s specific gravity (0.73–0.82), calorific values (35–41 MJ/kg), flash point (37–45 °C), and pour point (−9 to −5 °C) closely aligned with those of diesel, suggesting its potential as a commercial diesel alternative. Comparative evaluation of pyrolysis oil with commercial fuels demonstrated its adaptability for use as an alternative fuel source. The findings show that plastic oils are similar to conventional diesel.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"28 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143076949","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":"Enhancing the CO2 Separation Performance of Mixed Matrix Membranes Based on Block Copolymer via Nonsolvent-Induced Microstructure Rearrangement","authors":"Jing Wei, Min Deng, Dengguo Yin, Zikang Qin, Lin Yang, Lu Yao, Wenju Jiang, Junfeng Zheng, Zhongde Dai","doi":"10.1021/acs.iecr.4c04366","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04366","url":null,"abstract":"To strengthen the competitiveness of membrane-based CO₂ capture technology, developing membranes with high CO₂ separation performance is crucial. In this study, mixed matrix membranes (MMMs) were prepared by incorporating various concentrations of fumed silica (FS) into block copolymers (i.e., Pebax and SBS). The results showed that the CO₂ permeability of both Pebax and SBS initially increased before decreasing as FS loading increased. Next, the MMMs were immersed in deionized (DI) water at room temperature (RT) to induce microstructural rearrangement. Results indicated that with an FS loading of 1 wt %, the CO₂ permeability of Pebax-FS 1 wt %-Water membranes increased to 757.4 Barrer, 1.6 times higher than that of MMMs with the same FS concentration (477.8 Barrer). Likewise, the CO₂ permeability of the SBS-FS 1 wt %-Water membranes increased to 385.2 Barrer. These findings suggest that the nonsolvent-induced microstructural rearrangement technique is simple, environmentally friendly, and has the potential to significantly improve the CO₂ separation performance of MMMs based on different block copolymers.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"126 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143077082","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":"Poly(glycolic acid) with Enhanced Mechanical and Foaming Properties Obtained by Biobased Cashew Phenol Glycerol Ether","authors":"Pu Du, Xin Meng, Weiguang Gong, Chenyang Li, Wang Jiang, Yichen Xu, Longjie Jiao, Zhong Xin","doi":"10.1021/acs.iecr.4c04250","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04250","url":null,"abstract":"In this study, nonlinear poly(glycolic acid) (PGA) was successfully prepared by using the biobased chain extender cashew nut phenol glycerol ether (ECA) and the initiator 1,4-bis(<i>tert</i>-butyl peroxy diisopropyl) benzene through the cooperation reaction of functional groups. The modified PGA exhibited better toughness, stability, and foaming properties. It was observed that the modified PGA with 2.0 wt % ECA (G/1.0<i>B</i>/2.0E) showed the highest degree of nonlinearity, with notched impact strength (4.5 MPa) and elongation at break (36.1%), which were 18.4 and 113.6% higher than that of virgin PGA. In addition, the oxidation onset temperature and oxidation induction time of G/1.0<i>B</i>/2.0E were increased to 312.8 °C and 15.7 min compared to 303.5 °C and 5.1 min for virgin PGA. The <i>in vitro</i> degradation results revealed that G/1.0<i>B</i>/2.0E took longer to reach the same level of degradation than virgin PGA, and the degradation rate of G/1.0<i>B</i>/2.0E became significantly slower compared with that of virgin PGA at the later stage of degradation. Furthermore, G/1.0<i>B</i>/2.0E exhibited a favorable foaming performance with a 2.8 expansion rate. Therefore, the present study provides a green route for the preparation of nonlinear PGA with good toughness, degradation stability, and foaming properties.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"36 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143076950","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":"Retraction of “Electrochemical Adsorption Properties and Inhibition of Brass Corrosion in Natural Seawater by Thiadiazole Derivatives: Experimental and Theoretical Investigation”","authors":"Joseph Raj Xavier, N. Nanjundan, Nallaiyan Rajendran","doi":"10.1021/acs.iecr.5c00341","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00341","url":null,"abstract":"The editor retracts this article (DOI: 10.1021/ie1016464) since (1) Figure 10(a) (blank) is the same as Figure 8(a) (blank) in <i>J</i>. <i>Solid</i> <i>State</i> <i>Electrochem</i>. (2012) 16:391–402, DOI: 10.1007/s10008-011-1330-y, “Corrosion inhibitive properties and electrochemical adsorption behaviour of some piperidine derivatives on brass in natural sea water”, and (2) Figure 10c (SEM image of AMPTD inhibitor) is visually the same as Figure 8c (DHPOT inhibitor). The editor considers that such actions potentially provide misleading analysis of the experiments, raising doubts about the main findings of the work. As such, the article is being retracted. The original article was published on November 12, 2011, and was retracted on January 31, 2025. This article has not yet been cited by other publications.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"128 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143072068","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":"CO2 and H2S Solubility in Acidified Aqueous Mixtures of N-Methyldiethanolamine: Experimental Measurements and Thermodynamic Modeling","authors":"Karen Gonzalez Tovar, Rui Afonso, Paolo Stringari, Christophe Coquelet, Eric Cloarec, Renaud Cadours, Frédérick de Meyer","doi":"10.1021/acs.iecr.4c04199","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04199","url":null,"abstract":"The addition of a strong acid to an aqueous alkanolamine solvent is common in different acid gas removal applications to improve the selectivity toward H₂S compared to CO₂ and thus reach more stringent H₂S specifications. The purpose of solvent acidification is to shift the equilibrium of the reactions. In this work, the vapor–liquid equilibria (VLE) of CO₂ and H₂S in aqueous solutions of <i>N</i>-methyldiethanolamine (MDEA) with 0.5 and 1.0 mol % sulfuric acid (H₂SO₄) were measured at temperatures of 323 and 353 K. A reduced solubility for both acid gases was observed for experiments with H₂SO₄ compared with experiments without acidification. The experimental VLE results were used to develop a thermodynamic model based on e-NRTL. The model accurately predicts the experimental data in this work and from other authors. Additionally, qualitative kinetic experiments were performed, and they have shown limited impact on the absorption rates of both acid gases. The study improves our understanding of the impact of strong acids on thermodynamics and kinetics and on acid gas removal processes at the industrial scale.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"108 1 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143072041","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":"Experimental and Theoretical Thermokinetic Analysis of the Na3VO4–CO2 Reaction System under Different Physicochemical Conditions","authors":"Anngie Ospina, Fernando Plascencia-Hernández, Yuhua Duan, Heriberto Pfeiffer","doi":"10.1021/acs.iecr.4c04469","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04469","url":null,"abstract":"Sodium vanadate (Na₃VO₄) was synthesized, structural and microstructurally characterized as well as tested as possible carbon dioxide (CO₂) captor through thermodynamic calculations in addition to thermogravimetric dynamic and isothermal analyses. Ceramic structural characterization evidenced the formation of the Na₃VO₄ crystal phase, while microstructural features evidenced dense agglomerates with a poor specific surface area, although the synthesis temperature (600 °C) was not as high as that for other sodium ceramics. Na₃VO₄ was investigated for the CO₂ capture process through dynamic and isothermal experiments in the presence or absence of oxygen. All of these experiments showed that Na₃VO₄ possesses interesting CO₂ capture properties in a specific temperature range (520 and 600 °C). Isothermal product characterization allowed us to elucidate the reaction pathway, implying the Na₄V₂O₇ formation, as possible reactive intermediate. In fact, reaction path evolution was supported with theoretical thermodynamic data. Moreover, the kinetic analysis, performed using the Avrami-Erofeev mathematical model and subsequent thermodynamic data obtention, probed the positive influence of the temperature in both the CO₂ superficial and bulk chemical sorption processes, while oxygen addition did not enhance the superficial process. Additionally, as would be expected, kinetics were enhanced as a function of the CO₂ concentration.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"207 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143072877","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":"Zinc Acetate/Ionic Liquid Hybrid Catalysts for the Synthesis of Dimethyl Carbonate Through Urea Methanolysis: Kinetics, Molecular Dynamic Simulation, and Mechanism Clarification","authors":"Ehsan Salehi, Fakhrosadat Mirnezami, Golara Nikravesh, Masoud Mandooie, Seyed Faridedin Rafie, Nidal Abu-Zahra","doi":"10.1021/acs.iecr.4c03668","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03668","url":null,"abstract":"In this study, 1-butyl-3-methylimidazolium acetate was synthesized and then mixed with zinc acetate as a novel hybrid catalyst for the synthesis of dimethyl carbonate (DMC) through urea methanolysis. The Fourier transform infrared analysis (FT-IR) showed that a connection formed between the cation part of the ionic liquid (IL) and zinc acetate, confirming the successful synthesis of the zinc acetate/IL catalyst. The effects of the urea-to-methanol molar ratio and different weight ratios of ILs to Zn-based salt on the DMC yield were studied using an equipped batch catalyst-test setup. Generally, complete urea conversion was achieved under the optimal operating conditions, i.e., a 1:36.6 molar ratio of urea/methanol, 3.0 g of catalyst, 190 °C, and 8 h of reaction time. 1-Butyl-3-methylimidazolium acetate-promoted zinc acetate with a weight ratio of 1:2 indicated a superior DMC yield (∼15%). Reaction kinetic results disclosed that 1-butyl-3-methylimidazolium acetate has a strong promoting effect on the Zn-based catalyst for DMC production, especially at the early times of the reaction. The recyclability tests showed that zinc, the hybrid catalyst, remains stable and efficient even after four recovery/reuse runs. The hydrogen bonding between the C₂–H in the cation of IL and hydrogen bond acceptor groups in zinc acetate plays a significant role in promoting the reaction. Molecular dynamics (MD) simulations were applied to investigate energy parameters, including potential, kinetics, interactions, and bonding energies, in systems involving methanol and urea, with Zn-based salts and ILs. There is an agreement between simulation and experimental results, showing that the zinc acetate/ionic liquid catalyst can create the most effective catalytic environment for urea methanolysis, enhancing DMC production. From an industrial viewpoint, equipment size and expenditures can be favorably reduced by promoting the reaction kinetics.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"22 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143056934","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":"Cerium-Modified Phosphomolybdenum Heteropoly Acid for Selective Oxidation of Methylacrolein to Methacrylic Acid","authors":"Haitao Qian, Guoliang Zhang, Jie Li, Chunshan Li, Zengxi Li","doi":"10.1021/acs.iecr.4c04413","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04413","url":null,"abstract":"Selective oxidation of methylacrolein (MAL) to methacrylic acid (MAA) is a crucial step in the production of methyl methacrylate from isobutene. Herein, a kind of NH₄⁺-containing Keggin-type phosphomolybdenum heteropoly acid was modified by Ce⁴⁺ as a countercation through a one-pot method for selective oxidation of MAL to MAA. Multiple characterizations including FT-IR, XRD, physical N₂ adsorption and desorption, H₂-TPR, NH₃-TPD, O₂-TPD-MS, and XPS were employed for systematical analysis of physicochemical properties. The effects of cerium content and calcination temperature on the catalytic performance of the as-prepared phosphomolybdenum heteropoly acid were demonstrated in combination with the comprehensive characterization results. It was found that the cerium was doped to replace the H⁺ in phosphomolybdenum heteropoly acid, leading to the modulation of acid properties (both Brønsted and Lewis acid site densities) and redox behavior of molybdenum species. Specifically, the MAA yield and selectivity showed a linear relationship with the reduction capability of Mo⁶⁺ to Mo⁵⁺ and strong acid site density, respectively. As a result, the MAA yield could reach up to 50% with MAA selectivity of 61% on the modified catalyst, which was enhanced by 14% and 15%, respectively, compared with the pristine one.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"60 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143072212","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":"Physics-Informed Graph Convolutional Recurrent Network for Cyber-Attack Detection in Chemical Process Networks","authors":"Guoquan Wu, Haohao Zhang, Wanlu Wu, Yujia Wang, Zhe Wu","doi":"10.1021/acs.iecr.4c03601","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03601","url":null,"abstract":"Cyber-attacks pose a significant threat to the safety and operational efficiency of industrial chemical processes. Traditional data-driven detection methods often require sufficient training data to achieve the desired detection accuracy. However, for complex chemical process networks, such data sets are often unavailable or insufficient, limiting the effectiveness of these approaches. To address this challenge, this work presents a physics-informed graph convolutional recurrent network (PIGCRN) that incorporates both spatial and temporal information on chemical process networks and a priori knowledge of attacking patterns to improve the detection of cyber-attacks while reducing the requirement on extensive training data. A chemical process network consisting of two reactors is simulated in Aspen Plus Dynamics to demonstrate its superior performance in detecting cyber-attacks compared to traditional data-driven methods.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"84 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143056937","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}