AIChE Journal最新文献

{"title":"Carburization induced phase transition of Ni3In to Ni3InC0.5 intermetallic carbide for acetylene semihydrogenation","authors":"Xiaohu Ge, Nina Fei, Yueqiang Cao, Hao Jiang, Jing Zhang, Gang Qian, Xinggui Zhou, Xuezhi Duan","doi":"10.1002/aic.18842","DOIUrl":"https://doi.org/10.1002/aic.18842","url":null,"abstract":"In this work, we develop a carburization strategy to transform hexagonal Ni₃In into face-centered cubic Ni₃InC_0.5 intermetallic carbide, leveraging partially isolated Ni sites for improved acetylene semihydrogenation. The catalyst synthesized via carburization of Ni₃In intermetallic compound derived from Ni/In/Mg/Al layered double hydroxides in a C₂H₂/H₂ atmosphere is evidenced to show Ni₃InC_0.5 intermetallic carbide phase through detailed characterizations, including high-resolution transmission electron microscopy and X-ray absorption spectroscopy. Catalytic tests reveal that the Ni₃InC_0.5 catalyst achieves 92.0% ethylene selectivity at full acetylene conversion, outperforming the Ni and Ni₃In catalysts. Both experimental and theoretical evidence demonstrate that interstitial carbon atoms in Ni₃InC_0.5 synergize with neighboring In atoms to modify the electronic structure of surface Ni sites via significant hybridization between Ni 3<i>d</i>, In 5<i>p</i>, and C 2<i>p</i> orbitals. These unique features enable higher kinetic favorability of ethylene desorption over its further hydrogenation on the Ni₃InC_0.5 catalyst and thus contribute to the enhanced semihydrogenation.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"38 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143758205","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":"Globally optimal basic design of multiple-unit heat exchangers","authors":"Miguel J. Bagajewicz, Andre L. M. Nahes, Eduardo M. Queiroz, Diego G. Oliva, Javier A. Francesconi, André L. H. Costa","doi":"10.1002/aic.18838","DOIUrl":"https://doi.org/10.1002/aic.18838","url":null,"abstract":"A novel approach (Complete Set Trimming) to address the globally optimal design of multiple-unit heat exchangers (Shell and Tube, Double Pipe, Plate, etc.) is presented. Three arrangements: Series, Parallel, Series–Parallel, and Parallel–Series, for minimizing area, CAPEX, or total annualized cost are considered. The geometry of all (equal) units is determined together with the number of units and the fluid allocation. The article illustrates the need to minimize CAPEX explicitly instead of using the minimization of Area as its proxy objective function. In addition, the influence of available pressure drop in the final optimal design is also discussed. Finally, the article shows that solutions obtained by minimizing the Total Annualized Cost (TAC) render different solutions than those obtained by minimizing CAPEX, indicating that pumping costs matter, depending on the balance between operational and capital costs.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"23 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745613","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":"Foaming prediction in pure liquids from dimensionless numbers inspired by the theory of fluid behavior for drops","authors":"Surya Prakash Tiwari, Robert L. Thompson, Wei Shi, Nicholas Siefert, David Hopkinson, Janice A. Steckel","doi":"10.1002/aic.18836","DOIUrl":"https://doi.org/10.1002/aic.18836","url":null,"abstract":"Foaming prediction is critical for selecting materials and designing processes in industries such as bioprocessing and gas processing. Existing models lack the generality needed for a wide range of materials and overlook the foaming behavior in pure liquids. This work presents a novel method for predicting foaming in pure liquids based on their density, surface tension, and viscosity, using Reynolds (<i>Re</i>) and Ohnesorge (<i>Oh</i>) numbers. A foaming prediction map, leveraging the theory of fluid drop behavior, was developed by plotting these numbers. This map delineates distinct non-foaming and foaming regions, functioning as a binary classifier for foaming predictions. The map was fitted and validated through shake test experiments on 46 liquids, demonstrating reliable predictions, except for a specific region characterized by small <i>Oh</i> and large <i>Re</i> numbers. This region corresponded to relatively low foam stability and high turbulence, making foaming predictions challenging for liquids in this category.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"103 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745615","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":"Reactive simulation of an industrial-scale FCC reaction-regeneration full loop system","authors":"Yuting Wu, Shikun Zhong, Bona Lu, Shanglin Liu, Youhao Xu, Wei Wang","doi":"10.1002/aic.18845","DOIUrl":"https://doi.org/10.1002/aic.18845","url":null,"abstract":"This study pioneers a three-dimensional, transient reactive simulation of an industrial fluid catalytic cracking full-loop system. Within a two-fluid model framework, the simulation incorporates the Energy Minimization Multiscale (EMMS)-based models to account for the effects of mesoscale flow structures on drag and heat transfer, and integrates a 12-lumped kinetics model and a coke combustion model to describe catalytic cracking reactions and catalyst regeneration, respectively. It finds the significant impact of reactions on solid concentration and gas velocity distributions throughout the system, particularly in the first reaction zone. The first reaction zone achieves 80% conversion of feedstock oil, with the second reaction zone contributing an additional 19% conversion. These variations in product concentration along the bed height reflect substantial differences in reaction types under varying environments. Furthermore, the simulation captures temperature changes along the solid circulation path, facilitating the determination of the heat exchanger power required to control the reaction temperature.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"13 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745612","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":"Microscopic kinetics of scission and reformation in the pyrolysis of nitrocellulose","authors":"Changwei Liu, Haojie Qian, Qing Wang, Jinkai Qiu, Yajun Ding, Cheng Lian, Honglai Liu","doi":"10.1002/aic.18844","DOIUrl":"https://doi.org/10.1002/aic.18844","url":null,"abstract":"Nitrocellulose (NC) is essential in high-energy propellants, with nitrogen content affecting its pyrolysis rate and thermal stability. This study creates all-atom models of NC with varying nitrogen levels to explore pyrolysis mechanisms and validate them against experimental thermal response data. Results show that RO − NO₂ bond cleavage initiates NC decomposition. Lower nitration levels convert nitrogen oxides into carbon-nitrogen compounds, primarily HCN. Additionally, HCHO production is linked to CH₂ONO₂ group transformation, with low-nitration, high-hydrogen NC reducing HCHO yield. Kinetic parameters for cellulose thermal decomposition indicate that pyrolysis activation energies decrease with nitration levels, demonstrating that nitration significantly lowers the energy barrier for ring-opening. Molecular dynamics simulations reveal pathways for HCHO, NO₂, and NO generation during combustion, enhancing understanding of NC combustion mechanisms and safety in explosive applications.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"58 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745614","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":"Hydrophobic Ni foam catalyst for nitrobenzene hydrogenation enhancement in micropacked bed reactors","authors":"Hong-Da Zhang, Wei-Yao Yang, Miao Pang, Ya-Qiao Tian, Shi-Chao Su, Zhi-Ping Zhao, Le Sang","doi":"10.1002/aic.18846","DOIUrl":"https://doi.org/10.1002/aic.18846","url":null,"abstract":"Non-modified Pd/PDA/Ni foam, hydrophobic modified F₉-Pd/PDA/Ni foam, and F₁₇-Pd/PDA/Ni foam catalysts are successfully prepared and used for NB hydrogenation in micropacked bed reactors (μPBRs). The catalytic performance increases with the addition of water in the water–methanol mixed solvent. In the mixed solvent with 50 v/v% water, F₁₇-Pd/PDA/Ni foam can almost completely convert nitrobenzene (NB) with a yield of 95.9% at a mild 45°C. As the solvent contact angle of catalysts increases (87.5–141.5°), the enhancement ratios of NB conversion and AN yield are 28.9%–92.4% and 31.4%–106.5%, respectively. The space–time yield of AN in μPBRs reaches 1.873 kg·L⁻¹·h⁻¹·g⁻¹, which is 1–2 orders of magnitude higher than that of conventional reactors. The kinetic model of NB hydrogenation is established at the water–methanol system in μPBRs. The hydrophobicity of catalysts significantly improves the reaction rate of NB hydrogenation, and the reaction rate constant is increased by 69.9%.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"33 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745616","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 universal spatial group contribution method by 3D-structures for predicting the thermodynamic properties","authors":"Jingxuan Xue, Xiaojie Feng, Qingzhu Jia, Qiang Wang, Fangyou Yan","doi":"10.1002/aic.18823","DOIUrl":"https://doi.org/10.1002/aic.18823","url":null,"abstract":"Classical group contribution method, as one of the main methods for estimating thermodynamic properties, is developed with the number of groups, ignoring the influence of group characters. In this work, the spatial group contribution (SGC) method combining Euclidean distance and quantum properties is proposed, which uses the spatial group factor (SGF) and the spatial position factor (SPF) to reflect the spatial differences of the groups, thereby improving the limitations of the previous methods that only rely on topological structures. Five SGC models are established, including critical temperature (<i>T</i>_<i>c</i>), critical pressure (<i>P</i>_<i>c</i>), critical volume (<i>V</i>_<i>c</i>), boiling point (<i>T</i>_<i>b</i>), and melting point (<i>T</i>_<i>m</i>), and the squared correlation coefficients (<i>R</i>²_training) of 0.9935, 0.9925, 0.9988, 0.9828, and 0.8690 are obtained, respectively. After a series of rigorous validation procedures (external validation and internal validation), all models present excellent predictability (<i>R</i>²_test: 0.8690–0.9988) and stability (<i>Q</i>²: 0.8344–0.9981). Compared with the atomic adjacent group (AAG) model, which is a traditional group contribution method, the absolute mean relative errors (AARE_training) of five models are reduced by 24.67%–69.26%. The position factor and spatial group factor crucially improve the models based on the number of groups. The spatiality-based SGC method is of great significance for the prediction of thermodynamic properties and has the potential to be extended to more thermodynamic properties such as phase transition properties of enthalpy and entropy as well as saturated vapor pressure.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"24 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734463","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":"Hindered cracking in colloidal suspension coatings via evaporation-driven lyotropic liquid crystals","authors":"Masato Yamamura","doi":"10.1002/aic.18837","DOIUrl":"https://doi.org/10.1002/aic.18837","url":null,"abstract":"We demonstrate that lyotropic liquid crystalline (LC) phases, formed by the molecular interactions between 1-glyceryl monooleyl ether (GME) and water, offer new pathways for producing crack-free particulate films from colloidal suspensions. Drying experiments on titanium dioxide-ethanol-water-GME suspension systems revealed a 15-fold increase in the critical cracking thickness, above which cracks spontaneously evolve, compared to suspensions without additives. Contrary to previous theoretical predictions based on capillary forces, the critical thicknesses ethanol-lean suspensions increased with higher particle packing volume fractions in the dried films. We developed a new phenomenological model that incorporates the formation of viscoelastic LC phases and found it to be in quantitative agreement with measurements. This suggests a versatile route for delaying cracking by introducing thermodynamically metastable phases of amphiphilic molecules. The evaporation-induced isotropic-LC transition was further verified by numerical predictions of the compositional trajectories on the phase diagram.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"36 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734467","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":"Non-Fickian mesoscopic modeling of sorption and permeation in polymer nanocomposite membranes","authors":"Youness El Rhali, Ali El Afif","doi":"10.1002/aic.18841","DOIUrl":"https://doi.org/10.1002/aic.18841","url":null,"abstract":"To investigate the interactions among nanoscale effects, viscoelasticity, and diffusion in polymer nanocomposite membranes, we have developed a non-Fickian mesoscopic model that describes the dynamics of penetrant concentration and the polymer conformation tensor. The model consists of nonlinear governing equations, supplemented by an expression for internal stresses. Key dimensionless parameters are crucial to the analysis: structure-mixing constant &lt;span data-altimg=\"/cms/asset/3b2fbdbf-0483-4b66-ad98-22797f4b02df/aic18841-math-0001.png\"&gt;&lt;/span&gt;&lt;math altimg=\"urn:x-wiley:00011541:media:aic18841:aic18841-math-0001\" display=\"inline\" location=\"graphic/aic18841-math-0001.png\" overflow=\"scroll\"&gt;\u0000&lt;semantics&gt;\u0000&lt;mrow&gt;\u0000&lt;msub&gt;\u0000&lt;mi&gt;g&lt;/mi&gt;\u0000&lt;mi mathvariant=\"normal\"&gt;m&lt;/mi&gt;\u0000&lt;/msub&gt;\u0000&lt;/mrow&gt;\u0000$$ {g}_{mathrm{m}} $$&lt;/annotation&gt;\u0000&lt;/semantics&gt;&lt;/math&gt;, diffusion Deborah number &lt;span data-altimg=\"/cms/asset/cd41a561-13e1-4f5e-97a1-f209880ccc04/aic18841-math-0002.png\"&gt;&lt;/span&gt;&lt;math altimg=\"urn:x-wiley:00011541:media:aic18841:aic18841-math-0002\" display=\"inline\" location=\"graphic/aic18841-math-0002.png\" overflow=\"scroll\"&gt;\u0000&lt;semantics&gt;\u0000&lt;mrow&gt;\u0000&lt;msub&gt;\u0000&lt;mi&gt;De&lt;/mi&gt;\u0000&lt;mi mathvariant=\"normal\"&gt;m&lt;/mi&gt;\u0000&lt;/msub&gt;\u0000&lt;/mrow&gt;\u0000$$ {mathrm{De}}_{mathrm{m}} $$&lt;/annotation&gt;\u0000&lt;/semantics&gt;&lt;/math&gt;, nanofillers content &lt;span data-altimg=\"/cms/asset/45b4fb54-c20b-4307-9aba-4680b1532916/aic18841-math-0003.png\"&gt;&lt;/span&gt;&lt;math altimg=\"urn:x-wiley:00011541:media:aic18841:aic18841-math-0003\" display=\"inline\" location=\"graphic/aic18841-math-0003.png\" overflow=\"scroll\"&gt;\u0000&lt;semantics&gt;\u0000&lt;mrow&gt;\u0000&lt;mi&gt;wt&lt;/mi&gt;\u0000&lt;mo&gt;%&lt;/mo&gt;\u0000&lt;/mrow&gt;\u0000$$ mathrm{wt}% $$&lt;/annotation&gt;\u0000&lt;/semantics&gt;&lt;/math&gt; and aspect ratio &lt;span data-altimg=\"/cms/asset/737eb9bc-a2e0-4806-b8df-a32d9bf1dfe3/aic18841-math-0004.png\"&gt;&lt;/span&gt;&lt;math altimg=\"urn:x-wiley:00011541:media:aic18841:aic18841-math-0004\" display=\"inline\" location=\"graphic/aic18841-math-0004.png\" overflow=\"scroll\"&gt;\u0000&lt;semantics&gt;\u0000&lt;mrow&gt;\u0000&lt;mi mathvariant=\"normal\"&gt;α&lt;/mi&gt;\u0000&lt;/mrow&gt;\u0000$$ upalpha $$&lt;/annotation&gt;\u0000&lt;/semantics&gt;&lt;/math&gt;, and orientation parameter. Numerical simulations demonstrate their effects on mass uptake, concentration, conformation, local and accumulated stresses, and permeation fluxes. Non-Fickian diffusion arises as &lt;span data-altimg=\"/cms/asset/fb3acbad-80aa-4c12-970c-e1b55227711f/aic18841-math-0005.png\"&gt;&lt;/span&gt;&lt;math altimg=\"urn:x-wiley:00011541:media:aic18841:aic18841-math-0005\" display=\"inline\" location=\"graphic/aic18841-math-0005.png\" overflow=\"scroll\"&gt;\u0000&lt;semantics&gt;\u0000&lt;mrow&gt;\u0000&lt;msub&gt;\u0000&lt;mi&gt;De&lt;/mi&gt;\u0000&lt;mi mathvariant=\"normal\"&gt;m&lt;/mi&gt;\u0000&lt;/msub&gt;\u0000&lt;/mrow&gt;\u0000$$ {mathrm{De}}_{mathrm{m}} $$&lt;/annotation&gt;\u0000&lt;/semantics&gt;&lt;/math&gt; approaches unity. The maximum stress decreases with &lt;span data-altimg=\"/cms/asset/c2e7a4a5-6ec8-4bce-b9ef-74e3b9347770/aic18841-math-0006.png\"&gt;&lt;/span&gt;&lt;math altimg=\"urn:x-wiley:00011541:media:aic18841:aic18841-math-0006\" display=\"inline\" location=\"graphic/aic18841-math-0006.png\" overflow=\"scroll\"&gt;\u0000&lt;semantics&gt;\u0000&lt;mrow&gt;\u0000&lt;msub&gt;\u0000&lt;mi&gt;g&lt;/mi&gt;\u0000&lt;mi mathvariant=\"normal\"&gt;m&lt;/mi&gt;\u0000&lt;/msub&gt;\u0000&lt;/mrow&gt;\u0000$$ {g}_{mathr","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"26 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143723833","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":"An integrated biorefinery model for optimized 2-vinylfuran production","authors":"Yuqiu Chen, Raul F. Lobo, Marianthi G. Ierapetritou","doi":"10.1002/aic.18839","DOIUrl":"https://doi.org/10.1002/aic.18839","url":null,"abstract":"We integrate reverse reaction pathway screening, process design and simulation, and process assessment to ensure the technical feasibility, economic viability, and environmental sustainability of biorefineries. We propose an efficient production process for 2-vinylfuran that fully utilizes second-generation biomass. Economic assessment indicates that this process can produce 2-vinylfuran at a competitive cost of $1021 per ton when the production capacity reaches 366 kt/year, supported by reasonable policy initiatives. Sensitivity analysis using Monte Carlo simulations suggests that the investment risk for the 2-vinylfuran production project could be as low as 26% when scaled up to 500 kt/year. A comparative life cycle assessment highlights significant environmental benefits for 2-vinylfuran: its production reduces global warming potential (GWP) and non-renewable energy use (NREU) by over 42% and 30%, respectively, compared to styrene production. Furthermore, the carbon selectivity and carbon yield of the 2-vinylfuran production process reach as high as 25.2% and 36.2%.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"4 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143723835","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}