AIChE Journal最新文献

{"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 <span data-altimg=\"/cms/asset/3b2fbdbf-0483-4b66-ad98-22797f4b02df/aic18841-math-0001.png\"></span><math altimg=\"urn:x-wiley:00011541:media:aic18841:aic18841-math-0001\" display=\"inline\" location=\"graphic/aic18841-math-0001.png\" overflow=\"scroll\">\u0000<semantics>\u0000<mrow>\u0000<msub>\u0000<mi>g</mi>\u0000<mi mathvariant=\"normal\">m</mi>\u0000</msub>\u0000</mrow>\u0000$$ {g}_{mathrm{m}} $$</annotation>\u0000</semantics></math>, diffusion Deborah number <span data-altimg=\"/cms/asset/cd41a561-13e1-4f5e-97a1-f209880ccc04/aic18841-math-0002.png\"></span><math altimg=\"urn:x-wiley:00011541:media:aic18841:aic18841-math-0002\" display=\"inline\" location=\"graphic/aic18841-math-0002.png\" overflow=\"scroll\">\u0000<semantics>\u0000<mrow>\u0000<msub>\u0000<mi>De</mi>\u0000<mi mathvariant=\"normal\">m</mi>\u0000</msub>\u0000</mrow>\u0000$$ {mathrm{De}}_{mathrm{m}} $$</annotation>\u0000</semantics></math>, nanofillers content <span data-altimg=\"/cms/asset/45b4fb54-c20b-4307-9aba-4680b1532916/aic18841-math-0003.png\"></span><math altimg=\"urn:x-wiley:00011541:media:aic18841:aic18841-math-0003\" display=\"inline\" location=\"graphic/aic18841-math-0003.png\" overflow=\"scroll\">\u0000<semantics>\u0000<mrow>\u0000<mi>wt</mi>\u0000<mo>%</mo>\u0000</mrow>\u0000$$ mathrm{wt}% $$</annotation>\u0000</semantics></math> and aspect ratio <span data-altimg=\"/cms/asset/737eb9bc-a2e0-4806-b8df-a32d9bf1dfe3/aic18841-math-0004.png\"></span><math altimg=\"urn:x-wiley:00011541:media:aic18841:aic18841-math-0004\" display=\"inline\" location=\"graphic/aic18841-math-0004.png\" overflow=\"scroll\">\u0000<semantics>\u0000<mrow>\u0000<mi mathvariant=\"normal\">α</mi>\u0000</mrow>\u0000$$ upalpha $$</annotation>\u0000</semantics></math>, 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 <span data-altimg=\"/cms/asset/fb3acbad-80aa-4c12-970c-e1b55227711f/aic18841-math-0005.png\"></span><math altimg=\"urn:x-wiley:00011541:media:aic18841:aic18841-math-0005\" display=\"inline\" location=\"graphic/aic18841-math-0005.png\" overflow=\"scroll\">\u0000<semantics>\u0000<mrow>\u0000<msub>\u0000<mi>De</mi>\u0000<mi mathvariant=\"normal\">m</mi>\u0000</msub>\u0000</mrow>\u0000$$ {mathrm{De}}_{mathrm{m}} $$</annotation>\u0000</semantics></math> approaches unity. The maximum stress decreases with <span data-altimg=\"/cms/asset/c2e7a4a5-6ec8-4bce-b9ef-74e3b9347770/aic18841-math-0006.png\"></span><math altimg=\"urn:x-wiley:00011541:media:aic18841:aic18841-math-0006\" display=\"inline\" location=\"graphic/aic18841-math-0006.png\" overflow=\"scroll\">\u0000<semantics>\u0000<mrow>\u0000<msub>\u0000<mi>g</mi>\u0000<mi mathvariant=\"normal\">m</mi>\u0000</msub>\u0000</mrow>\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}

{"title":"Reinforcement learning for optimal control of stochastic nonlinear systems","authors":"Xinji Zhu, Yujia Wang, Zhe Wu","doi":"10.1002/aic.18840","DOIUrl":"https://doi.org/10.1002/aic.18840","url":null,"abstract":"A reinforcement learning (RL) approach is developed in this work for nonlinear systems under stochastic uncertainty. A stochastic control Lyapunov function (SCLF) candidate is first constructed using neural networks (NNs) as an approximator to the value function, and then a control policy designed using this SCLF is developed to ensure the stability in probability of the stochastic nonlinear system. An RL algorithm is proposed for stochastic nonlinear systems to iteratively update the value function and control policy, driving them toward optimal values. We further extend its feasibility under the sample-and-hold implementation of control actions, and demonstrate its application to two chemical reactor examples to show its practical advantages and efficiency.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143723831","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":"Biochar assembled Ni atom-clusters for hydrogen-free and solvent-free deoxygenation of fatty acids","authors":"Bin Chen, Xingwen Cha, Xuexue Dong, Juanjuan Bian, Jiale Huang, Qingbiao Li, Xiaoqing Huang, Guowu Zhan","doi":"10.1002/aic.18821","DOIUrl":"https://doi.org/10.1002/aic.18821","url":null,"abstract":"Upgrading biomass-derived fatty acids through the H₂-free and solvent-free catalytic deoxygenation process is both safe and eco-friendly. Herein, we used modified rice husk-derived biochar with ultra-high specific surface area and abundant surface groups as a support to design a homologous bimetallic site catalyst containing Ni single atoms (Ni₁) and Ni nanoclusters (Ni_n), the synergy between which is dedicated to excellent catalytic performance. The designed catalyst, Ni_1+n/A-bio-AC, demonstrated an impressive 89.8% selectivity for odd-numbered long-chain alkanes during the H₂-free and solvent-free deoxygenation of stearic acid, with a turnover frequency value over 18 times higher than conventional Ni/AC. Multiple characterizations revealed the coexistence of Ni₁ and Ni_n on the catalyst support. Experimental and theoretical calculations showed that Ni_n facilitates the adsorption of fatty acid substrates. While Ni₁ serves as highly dispersed Lewis acid sites, enhancing the dehydrogenation of fatty alcohol intermediates during the <i>in situ</i> hydrodeoxygenation and lowering the decarboxylation pathway energy barriers via electronic synergy with Ni_n, thus remarkably boosting the catalytic deoxygenation activity. This work provides a novel Ni dual-site catalyst for developing biomass resource conversion technologies.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"36 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143723834","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 novel methodology to determine the safe operating regime for an offshore wind-integrated electrolysis system","authors":"Ahmed Hamdy El-Kady, Md. Tanjin Amin, Faisal Khan, Mahmoud M. El-Halwagi","doi":"10.1002/aic.18807","DOIUrl":"https://doi.org/10.1002/aic.18807","url":null,"abstract":"The offshore wind-integrated hydrogen production system is a novel approach to producing green energy carriers and chemicals. Even with the significant environmental benefits of this approach, there are major questions and concerns regarding its safety. Understanding better how operational parameters can promote safer operations is necessary. This paper overcomes key aspects of this gap by developing a novel method to quantify the influence of operational parameters on the formation of hazardous operational environments. Focus is given to the risks associated with gas crossover. The critical operational parameters (e.g., membrane thickness, cathodic pressure, supplied power, and H₂/O₂ recombination constant) have been identified, and their contribution to leading a potential accident scenario is assessed. The proposed method enables monitoring the unsafe operational space—the combination of parameters and their synergistic effect is causing a potential scenario. The proposed method would be an important tool that facilitates remote process control and safe operation.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"59 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143723832","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":"Sequential nanoprecipitation for theranostics: Resolving assembly timescale mismatch in composite nanoparticle synthesis","authors":"Rachel E. Pollard, Nouha El Amri, Parker K. Lewis, Jacques Zacharie Thaddeus P. Ponce, Ashley Han, Xiuxian Li, Nathalie M. Pinkerton","doi":"10.1002/aic.18817","DOIUrl":"https://doi.org/10.1002/aic.18817","url":null,"abstract":"Biomedical applications of colloidal nanocrystals (NC) have focused on nanoscale theranostics, that is, composite nanoparticles (CNP) that function as bioimaging probes while simultaneously delivering therapeutic payloads. Thus, there is a need for controlled CNP manufacturing methods that sufficiently decouple vehicle and cargo properties. Here, we investigate the assembly of poly(ethylene glycol)-b-poly(lactic acid) (PEG–PLA)-based CNPs loaded with PLA co-excipient, NCs of various sizes, and model drug molecule rubrene. We compare the established flash nanoprecipitation (FNP), a single-step method, with the emergent sequential nanoprecipitation (SNaP), a two-step method in which component addition can be temporally modulated. We find that using FNP to co-encapsulate cargo with mismatched assembly timescales yields poor CNP size control and nonuniform populations. In contrast, by delaying the CNP stabilizer addition by a few milliseconds via SNaP, we enable CNP size control, a 3-fold increase in cargo uniformity, and a 10-fold increase in co-encapsulation efficiency with rubrene.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"49 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143703508","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":"Ni nanoparticles decorated Ni–N–C catalyst: Dual-site synergy for enhanced catalytic hydrogenation","authors":"Min Yu, Guangji Zhang, Kai Li, Feiying Tang, Liqiang Wang, You-Nian Liu","doi":"10.1002/aic.18830","DOIUrl":"https://doi.org/10.1002/aic.18830","url":null,"abstract":"It is highly desired but still challenging to engineer single-atom catalysts featuring an M–N–C configuration for efficient catalytic hydrogenation. Herein, Ni nanoparticles (Ni NPs) modified Ni–N–C (termed as Ni_1+NPs/NSPC) were fabricated to demonstrate the feasibility of enhancing the catalytic hydrogenation performance of M–N–C by introducing metallic NPs sites. Ni_NPs sites and Ni₁ sites displayed a synergistic effect: Ni_NPs promote the dissociation of H₂ in a homolytic manner with a lower barrier energy than the heterolytic one that occurred on Ni₁ sites, whereas Ni₁ could burden the activation of substrates. The active H atoms generated at Ni_NPs migrate to Ni₁ sites to complete hydrogenation. Consequently, Ni_1+NPs/NSPC catalysts were empowered with excellent hydrogenation performance; they can be applied to a series of hydrogenation substrates (e.g., nitro compounds, furfural, quinine, and cyanophenyl) affording high conversion (95.1%–99.9%) and selectivity (96.8%–99.9%).","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"21 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143703591","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":"The transition from the fixed to the fluidized state of well-mixed binary-solid mixtures in a liquid upflow","authors":"Renzo Di Felice, Filippo Marchelli","doi":"10.1002/aic.18831","DOIUrl":"https://doi.org/10.1002/aic.18831","url":null,"abstract":"In this work, an investigation of the transition from fixed to fluidized state of initially homogeneous binary-solid mixtures due to an upward liquid flux was carried out. Like for analogous gas systems, it was confirmed that the full transition occurs over a range of fluid velocities, from the initial to the final fluidization velocity. Based on fluid dynamic equilibrium considerations, we proposed a simple model that quantitatively predicts the different bed configurations as a function of fluid velocity. Thanks to the model, all the mixtures were categorized into four regions, which determined their behavior during the transition process. Extensive experimental investigations supported model predictions, offering insights that had not been reported in previous studies.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"62 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143695088","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":"Adjustable robust superstructure optimization with mixed-integer recourse for the continuous rufinamide manufacturing","authors":"Taoyu Qiu, Wenhui Yang, Congqin Ge, Lifeng Zhang, Zhihong Yuan","doi":"10.1002/aic.18832","DOIUrl":"https://doi.org/10.1002/aic.18832","url":null,"abstract":"To accelerate the applied research pace for the continuous synthesis of high value-added rufinamide aiming at industrial applications, this work proposes a two-stage adjustable robust optimization framework with mixed-integer recourse to identify the optimal one from more than 500 possible alternative continuous synthetic routes. The overall rufinamide manufacturing process can be divided into three major processing steps, namely the halogenation of the precursor, azidation, and cycloaddition. A mixed-integer nonlinear programming (MINLP) model is formulated under multiple uncertainties. Considering the numbering-up of micro-reactors for adjusting the production capacity, the mixed-integer recourse leads to an intractable optimization problem. Hence, a tailored solution strategy based on the nested column-and-constraint generation (C&amp;CG) is established to efficiently solve the resulting adjustable robust counterpart. Compared to the deterministic model, the benefits of implementing adjustable robust optimization (ARO) are fully demonstrated by evaluating the objective among sampled scenarios, where a cost reduction of up to 3% can be achieved.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"96 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143695110","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}