Industrial & Engineering Chemistry Research最新文献

{"title":"Rational Design of Perovskite Anode Materials in Solid Oxide Electrolysis Cells: Machine Learning-Assisted Prediction of Thermal Expansion Coefficients","authors":"Ke Wang,&nbsp;Ming Lei*,&nbsp;Xing-Gui Zhou,&nbsp;De Chen and Yi-An Zhu*,&nbsp;","doi":"10.1021/acs.iecr.5c0101310.1021/acs.iecr.5c01013","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c01013https://doi.org/10.1021/acs.iecr.5c01013","url":null,"abstract":"<p >Perovskite oxides have been recognized as promising electrode materials for solid oxide electrolysis cells. In this work, the phonon dispersion and thermal expansion coefficients (TECs) of LaBO₃ (B = Sc–Cu), LaFe_0.5B_0.5O₃ (B = Cr, Mn, Co, Ni), and LaCrO_3−δ and LaFeO_3−δ (δ = 0, 0.25, 0.5) have been studied by performing density functional perturbation theory calculations under the quasi-harmonic approximation. The calculated TECs agree well with experimental data, and LaFe_0.5Co_0.5O₃ and LaFe_0.5Ni_0.5O₃ have TECs close to those of the electrolyte yttria-stabilized zirconia (YSZ). A machine learning model is then developed to enable high-throughput screening of potential perovskite anode materials, where the data set is established based on our calculated TECs and experimentally reported values. The SHAP analysis indicates dominant factors governing the TEC include the cation radius and Mulliken electronegativity of the B-site element and the crystal gamma angle. Finally, 507 candidates compatible with YSZ are identified from 13,095 perovskite oxides.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 21","pages":"10508–10521 10508–10521"},"PeriodicalIF":3.8,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146560","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":"Liquid Residence Time Distribution in a Cavity Driven by Turbulent Channel Flow","authors":"Yuyun Bao,&nbsp;Xinyu Li,&nbsp;Jiawei Su,&nbsp;Ziqi Cai* and Zhengming Gao*,&nbsp;","doi":"10.1021/acs.iecr.5c0113310.1021/acs.iecr.5c01133","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c01133https://doi.org/10.1021/acs.iecr.5c01133","url":null,"abstract":"<p >Due to the diverse hydraulic phenomena arising from rectangular cavity geometry, the complexity of flow behavior within cavities remains not fully understood in terms of flow residence time. In the present work, the fluid flow field and residence time distribution in cavities of different sizes are experimentally investigated. The effects of the height of the cavity and the liquid flow rate on the mean residence time and the residence time distribution were quantitatively evaluated. Through dimensionless analysis, an empirical relationship equation is derived that successfully relates mean residence time with dimensionless parameters such as the Reynolds number and the cavity’s height-to-length ratio. Finally, based on the flow behavior in the cavity and the liquid flow field obtained by particle image velocimetry, a model of cavity flow is proposed. The model’s <i>F</i> curve equation is derived using material balance, and the model results agree well with the experimental results. This study sheds light on the role of flow residence time in cavity flow, deepening our understanding of fluid mechanics in the cavity and laying a good foundation for the design of pipelines or reactors with such cavity structures.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 21","pages":"10588–10596 10588–10596"},"PeriodicalIF":3.8,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146563","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":"Design of Dynamic Polyurethanes toward Ultrahigh-Performance Asphalt","authors":"Weihua Qiu,&nbsp;Liang Jiang,&nbsp;Kai Li,&nbsp;Xiaowei Fu,&nbsp;Bo Wu,&nbsp;Jingxin Lei,&nbsp;Yao Xiao* and Yuan Lei*,&nbsp;","doi":"10.1021/acs.iecr.5c0103610.1021/acs.iecr.5c01036","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c01036https://doi.org/10.1021/acs.iecr.5c01036","url":null,"abstract":"<p >Polyurethanes (PUs) are promising materials for enhancing the mechanical strength and stretchability of asphalt under both high- and low-temperature conditions. However, the poor compatibility with asphalt and high viscous flow temperatures (<i>T</i>_fs) of conventional PUs impede their application in asphalt. Herein, disulfide is used as the chain extender to design a dynamic PU, achieving a PU-asphalt with ultrahigh performance. The flexibility of the disulfide bond improves the compatibility of PU with asphalt, and the tensile strength and elongation at the break of this PU-asphalt are 8.3 MPa and 948.6%, respectively, surpassing most reported PU-modified asphalts. Meanwhile, this PU-asphalt has a moderate <i>T</i>_f of 128.8 °C due to the dynamicity of the disulfide bond. This not only provides remarkable high-temperature performance but also enables processing at moderate temperatures. Additionally, this PU-asphalt exhibits outstanding low-temperature performance, owing to the flexibility of the PU molecules.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 21","pages":"10522–10531 10522–10531"},"PeriodicalIF":3.8,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146375","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":"Design of Dynamic Polyurethanes toward Ultrahigh-Performance Asphalt","authors":"Weihua Qiu, Liang Jiang, Kai Li, Xiaowei Fu, Bo Wu, Jingxin Lei, Yao Xiao, Yuan Lei","doi":"10.1021/acs.iecr.5c01036","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c01036","url":null,"abstract":"Polyurethanes (PUs) are promising materials for enhancing the mechanical strength and stretchability of asphalt under both high- and low-temperature conditions. However, the poor compatibility with asphalt and high viscous flow temperatures (<i>T</i>_fs) of conventional PUs impede their application in asphalt. Herein, disulfide is used as the chain extender to design a dynamic PU, achieving a PU-asphalt with ultrahigh performance. The flexibility of the disulfide bond improves the compatibility of PU with asphalt, and the tensile strength and elongation at the break of this PU-asphalt are 8.3 MPa and 948.6%, respectively, surpassing most reported PU-modified asphalts. Meanwhile, this PU-asphalt has a moderate <i>T</i>_f of 128.8 °C due to the dynamicity of the disulfide bond. This not only provides remarkable high-temperature performance but also enables processing at moderate temperatures. Additionally, this PU-asphalt exhibits outstanding low-temperature performance, owing to the flexibility of the PU molecules.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"37 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144067422","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":"Development of a Model for Predicting the Adsorption Performance of Zeolites and Designing New Zeolites","authors":"Ruka Ando,&nbsp; and ,&nbsp;Hiromasa Kaneko*,&nbsp;","doi":"10.1021/acs.iecr.5c0022510.1021/acs.iecr.5c00225","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00225https://doi.org/10.1021/acs.iecr.5c00225","url":null,"abstract":"<p >Climate change is currently one of the most serious environmental problems. The main cause of climate change is carbon dioxide, which accounts for approximately 80% of all anthropogenic greenhouse gases. The development of technology to separate, recover, store, and reuse carbon dioxide is required. In this study, we focused on carbon dioxide separation technology for flue gas through the physical adsorption method using zeolites. The amount of carbon dioxide adsorbed by zeolites varies depending on the structural parameters, such as the Si/Al ratio and the loaded cations. We used two adsorption isotherms, Langmuir and Freundlich, and set two adsorption parameters for each, and used machine learning to predict the logarithm of the adsorption parameters, <i>q</i>_max and <i>K</i> for the Langmuir equation and <i>n</i> and <i>a</i> for the Freundlich equation, from structural information on zeolite obtained from the literature. Then, using this model, we searched for the characteristics of zeolites with higher carbon dioxide adsorption capacity than zeolites obtained from the literature based on the structural information on zeolites not used in the model construction and were able to find zeolites with higher carbon dioxide adsorption capacity than existing zeolites.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 21","pages":"10353–10359 10353–10359"},"PeriodicalIF":3.8,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146630","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":"Thermodynamics and Kinetics of the Melt Crystallization of Fluoroethylene Carbonate","authors":"Han Feng, Jun Qian, Yuefeng Wu, Xin Xu, Yufeng Feng, Jingyu Li, Na Wang, Xin Huang, Ting Wang, Chuang Xie, Hongxun Hao","doi":"10.1021/acs.iecr.4c03930","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03930","url":null,"abstract":"As one kind of important lithium-ion battery electrolyte, fluoroethylene carbonate (FEC) holds significant importance in improving battery performance. In response to the lack of research on the melt crystallization purification of FEC, thermogravimetric analysis (TG) and differential scanning calorimetry (DSC) were used to determine the thermodynamics and the nonisothermal crystallization kinetics of FEC. The binary solid–liquid phase equilibrium data for FEC-ethylene carbonate (EC) and FEC-vinylene carbonate (VC) systems were measured, calculated, and fitted by ideal solution, Van’t Hoff, Apelblat, λ<i>h</i> models, non-random two-liquid (NRTL) model, and Wilson models. The results indicate that both FEC-EC and FEC-VC systems are eutectic mixtures, and the Apelblat model can give the best fitting results for the phase diagram data of both systems. The kinetics of the FEC melt crystallization process were also investigated. It was found that a faster cooling rate could result in higher supercooling.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"125 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143979564","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":"Study on the Complex Structure–Property Relationships of Styrenic Thermoplastic Elastomers and Their Derivative Based on Molecular Dynamic Simulations","authors":"Xuanqi Zhang,&nbsp;Hongxing Lin,&nbsp;Chenyang Li,&nbsp;Qiuyu Tang,&nbsp;Ling Zhao and Zhenhao Xi*,&nbsp;","doi":"10.1021/acs.iecr.5c0081910.1021/acs.iecr.5c00819","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c00819https://doi.org/10.1021/acs.iecr.5c00819","url":null,"abstract":"<p >Transformations in the chemical bonds of polymers profoundly influence their performance and functional characteristics, offering critical insights into their structure–property relationships. Styrenic thermoplastic elastomers, represented by styrene–butadiene-styrene (SBS), styrene-ethylene-butylene-styrene (SEBS), and their hydrogenated derivative vinylcyclohexane-<i>b</i>-(ethylene-<i>co</i>-butene)-<i>b</i>-vinylcyclohexane (CBC) triblock copolymers, exhibit distinct thermophysical properties, such as density and glass transition temperature (<i>T</i>_g), despite sharing similar molecular chain structures. In this study, fully atomistic models of these systems were constructed, with their densities and <i>T</i>_g values predicted via molecular dynamics (MD) simulation demonstrating less than 5% relative error. Evolution of the microphase separation degree, after hydrogenation of unsaturated bonds in the macromolecular backbone and side phenyl rings, respectively, was analyzed through characteristic peak shifts in the radial distribution function. Glass transition mechanisms were elucidated by monitoring segmental dynamics via mean square displacement analysis and evaluating intermolecular interactions through cohesive energy density calculations, revealing that fully hydrogenated segments exhibit enhanced rigidity accompanied by a reduction in intermolecular forces. Especially, the optimal block sequence length for the simulation scale was determined by examining the solubility parameters across varying degrees of polymerization in CBC systems. And AB-type diblock and ABA-type triblock copolymers with extended sequence lengths display higher <i>T</i>_g values, while (AB)<i>_n</i>-type multiblock copolymers show <i>T</i>_g values comparable to or marginally lower than random copolymers upon sequence length reduction, providing a feasible approach for the intelligent design of chain segment structures based on the required thermophysical properties of thermoplastic elastomer.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 21","pages":"10496–10507 10496–10507"},"PeriodicalIF":3.8,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146358","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":"Thermodynamics and Kinetics of the Melt Crystallization of Fluoroethylene Carbonate","authors":"Han Feng,&nbsp;Jun Qian,&nbsp;Yuefeng Wu,&nbsp;Xin Xu,&nbsp;Yufeng Feng,&nbsp;Jingyu Li,&nbsp;Na Wang*,&nbsp;Xin Huang,&nbsp;Ting Wang,&nbsp;Chuang Xie and Hongxun Hao*,&nbsp;","doi":"10.1021/acs.iecr.4c0393010.1021/acs.iecr.4c03930","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03930https://doi.org/10.1021/acs.iecr.4c03930","url":null,"abstract":"<p >As one kind of important lithium-ion battery electrolyte, fluoroethylene carbonate (FEC) holds significant importance in improving battery performance. In response to the lack of research on the melt crystallization purification of FEC, thermogravimetric analysis (TG) and differential scanning calorimetry (DSC) were used to determine the thermodynamics and the nonisothermal crystallization kinetics of FEC. The binary solid–liquid phase equilibrium data for FEC-ethylene carbonate (EC) and FEC-vinylene carbonate (VC) systems were measured, calculated, and fitted by ideal solution, Van’t Hoff, Apelblat, λ<i>h</i> models, non-random two-liquid (NRTL) model, and Wilson models. The results indicate that both FEC-EC and FEC-VC systems are eutectic mixtures, and the Apelblat model can give the best fitting results for the phase diagram data of both systems. The kinetics of the FEC melt crystallization process were also investigated. It was found that a faster cooling rate could result in higher supercooling.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"64 21","pages":"10578–10587 10578–10587"},"PeriodicalIF":3.8,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146538","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":"A Mixed-Integer Programming Approach to Optimal Operations of Drinking Water Treatment Plant with Verification on an Industrial Site","authors":"Paul Gruhle, Pu Li","doi":"10.1021/acs.iecr.4c04633","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04633","url":null,"abstract":"A constant treatment rate is expected in a water treatment plant for a cost-effective water supply. But this is not always possible due to demand variations. Therefore, the operator decides the treatment stages based on the plant capacity and switches from one stage to another when demand changes. This study proposes a mixed-integer programming approach to minimize such switches while ensuring water quality and satisfying drinking water tank capacity constraints. Considering daily operations, time-dependent binary variables are used to describe the hourly treatment quantity, resulting in a mixed-integer linear programming (MILP) problem. The proposed approach is verified in an industrial treatment plant. Compared with conventional operations, the number of switches can be reduced by about 30% through the optimization.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"125 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143979704","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":"Crude Oil Scheduling for Coastal Refineries with Long-Distance Pipelines: Application of Mixed-Integer Programming and Supervised Learning","authors":"Qiaozhen Qin, Hualin Liu, Zhiwei Wei, Suri Liu, Zhen Wang, Simai He","doi":"10.1021/acs.iecr.4c03887","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03887","url":null,"abstract":"The transportation of crude oil in coastal refineries via long-distance pipelines is a crucial step in refinery scheduling plans. However, existing studies oversimplify the issue by assuming either instantaneous transmission of crude oil or fixed transportation times in long-distance pipelines, disregarding the flow rate fluctuations of crude oil in these pipelines. This oversimplification fails to capture significant transport delays and crude holdups, which can significantly deteriorate the operations in coastal refineries. To address this issue, we study long-distance pipeline transportation under a discrete-time model. We propose a mixed-integer programming model which can accurately describe the nonuniform speed transportation process, and effectively handle refinery scheduling problems involving long-distance pipelines. In addition, we employ a supervised learning method to construct an offline predictor which can reduce the online solution time by minimizing the combinatorial search among discrete variables. In our numerical experiments, we illustrate the proposed model using several real-world coastal refineries as examples. The results show that the model can accurately describe the realistic transportation characteristics of long-distance pipelines, and the generated scheduling scheme can avoid frequent pipeline switching in storage tanks, which can eventually lead to an enhancement of overall refinery performance.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"120 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144066717","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}