AIChE Journal最新文献

{"title":"Nanoscale wettability characterization—Interpreting droplet morphological evolution in nanopores","authors":"Wenzhen Chu, Kaiqiang Zhang","doi":"10.1002/aic.18623","DOIUrl":"https://doi.org/10.1002/aic.18623","url":null,"abstract":"Nanoscale wettability, crucial for various disciplines in science and engineering, challenges traditional theory, particularly the Young's equation. This study proposes and validates a modified format of the Young's equation under nano-confinement and, for the first time, the nano-confined droplet morphological evolution and transition are investigated from thermodynamic theories and molecular dynamics simulation. The morphologies of droplets in nano-silts, identified as double-cap, single-cap, and bridge-shaped, underscore the critical roles of line tension and nano-confinement in characterizing wetting behavior. In hydrophobic nano-slits, droplets transition from the double-cap to the single-cap shape at the critical point of <span data-altimg=\"/cms/asset/8aadb0a1-cdb7-4e0f-a20c-71a72b38c4be/aic18623-math-0001.png\"></span><mjx-container ctxtmenu_counter=\"157\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/aic18623-math-0001.png\"><mjx-semantics><mjx-mrow data-semantic-children=\"2,4\" data-semantic-content=\"3\" data-semantic- data-semantic-role=\"division\" data-semantic-speech=\"r 0 divided by upper H\" data-semantic-type=\"infixop\"><mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-parent=\"5\" data-semantic-role=\"latinletter\" data-semantic-type=\"subscript\"><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-script style=\"vertical-align: -0.15em;\"><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msub><mjx-mo data-semantic- data-semantic-operator=\"infixop,/\" data-semantic-parent=\"5\" data-semantic-role=\"division\" data-semantic-type=\"operator\" rspace=\"1\" space=\"1\"><mjx-c></mjx-c></mjx-mo><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"5\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi></mjx-mrow></mjx-semantics></mjx-math><mjx-assistive-mml display=\"inline\" unselectable=\"on\"><math altimg=\"urn:x-wiley:00011541:media:aic18623:aic18623-math-0001\" display=\"inline\" location=\"graphic/aic18623-math-0001.png\" overflow=\"scroll\" xmlns=\"http://www.w3.org/1998/Math/MathML\"><semantics><mrow data-semantic-=\"\" data-semantic-children=\"2,4\" data-semantic-content=\"3\" data-semantic-role=\"division\" data-semantic-speech=\"r 0 divided by upper H\" data-semantic-type=\"infixop\"><msub data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-parent=\"5\" data-semantic-role=\"latinletter\" data-semantic-type=\"subscript\"><mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-seman","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"87 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142574644","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":"Preface to the 2024 futures issue of AIChE Journal","authors":"David S. Sholl","doi":"10.1002/aic.18639","DOIUrl":"10.1002/aic.18639","url":null,"abstract":"","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"70 12","pages":""},"PeriodicalIF":3.5,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142574667","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":"In situ monitoring of CO\u0000 \u0000 \u0000 \u0000  \u0000 \u0000 \u0000 2\u0000 \u0000 \u0000 sorption on polyethylenimine dynamics through broadband dielectric spectroscopy","authors":"Martin Tress, Soma Ahmadi, Shiwang Cheng","doi":"10.1002/aic.18627","DOIUrl":"10.1002/aic.18627","url":null,"abstract":"<p>Chemical reactions between carbon dioxide (CO<span></span><math>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mo> </mo>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 </mrow>\u0000 </msub>\u0000 </mrow></math>) and amine have been extensively characterized, however, their influence on the dynamics of polyamines remains largely unexplored. In this work, we compare the dynamics of polyethylenimine (PEI) before and after CO<span></span><math>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mo> </mo>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 </mrow>\u0000 </msub>\u0000 </mrow></math> absorption through broadband dielectric spectroscopy (BDS). The molecular processes of bulk PEI are very different from those of thin film PEI, highlighting an interesting interface and nano-confinement effect. Detailed analyses show CO<span></span><math>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mo> </mo>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 </mrow>\u0000 </msub>\u0000 </mrow></math> absorption slows down the PEI dynamics, which is consistent with an elevated glass transition temperature of PEI upon CO<span></span><math>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mo> </mo>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 </mrow>\u0000 </msub>\u0000 </mrow></math> absorption from differential scanning calorimetry measurements. Further <i>in situ</i> kinetic measurements demonstrate nonmonotonic changes in relaxation times or dielectric amplitudes of some relaxation processes during CO<span></span><math>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mo> </mo>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 </mrow>\u0000 </msub>\u0000 </mrow></math> sorption or desorption, suggesting an intriguing interplay between CO<span></span><math>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mo> </mo>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 </mrow>\u0000 </msub>\u0000 </mrow></math> chemisorption and the dynamics of PEI. These results demonstrate that BDS is a powerful platform to resolve the temporal dynamics changes of polyamines for CO<span></span><math>\u0000 <mrow>\u0000 <msub>\u0000 <","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"71 1","pages":""},"PeriodicalIF":3.5,"publicationDate":"2024-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/aic.18627","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142519299","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Digital image analysis of gas bypassing and mixing in gas-fluidized bed: Effect of particle shape","authors":"Shreya Chouhan, Ajita Neogi, Hare K. Mohanta, Arvind Kumar Sharma, Navneet Goyal, Priya C. Sande","doi":"10.1002/aic.18633","DOIUrl":"https://doi.org/10.1002/aic.18633","url":null,"abstract":"The study investigates effect of particle shape on gas bypassing and mixing of gas-fluidized Geldart A particles. A shallow fluidized bed (FB), configured at benchscale, was used with digital image analysis (DIA) for the investigation. The extent of scatter of tracer particles throughout the bed was assessed from DIA images of defluidized powder. A novel method employing Jupyter notebook software, was used to directly determine Mixing Index from digital images. Remarkably, platelet-shaped China clay powder displayed the best mixing characteristics (Mixing Index: 0.79) with no significant bypassing. Angular shaped Quartz displayed moderate mixing (Mixing Index: 0.67), but high bypassing (Bypassing Index: 0.75). Contrary to conventional assumptions, spherical-shaped diatomite exhibited poor mixing (Mixing Index: 0.61) with the highest bypassing (Bypassing Index: 0.82). Platelet particles performed well even with fines removal. Most likely, particle shape significantly influenced the number of available particle contact points, tracer migration, and traceronparticle binding.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"110 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142490057","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":"Noise aware parameter estimation in bioprocesses: Using neural network surrogate models with nonuniform data sampling","authors":"Lauren Weir, Nigel Mathias, Brandon Corbett, Prashant Mhaskar","doi":"10.1002/aic.18634","DOIUrl":"https://doi.org/10.1002/aic.18634","url":null,"abstract":"This article demonstrates a parameter estimation technique for bioprocesses that utilizes measurement noise in experimental data to determine credible intervals on parameter estimates, with this information of potential use in prediction, robust control, and optimization. To determine these estimates, the work implements Bayesian inference using nested sampling, presenting an approach to develop neural network- (NN) based surrogate models. To address challenges associated with nonuniform sampling of experimental measurements, an NN structure is proposed. The resultant surrogate model is utilized within a Nested Sampling Algorithm that samples possible parameter values from the parameter space and uses the NN to calculate model output for use in the likelihood function based on the joint probability distribution of the noise of output variables. This method is illustrated against simulated data, then with experimental data from a Sartorius fed-batch bioprocess. Results demonstrate the feasibility of the proposed technique to enable rapid parameter estimation for bioprocesses.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"21 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142486306","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":"Optimal scheduling of boiler electrification for process decarbonization","authors":"Jui‐Yuan Lee, Dominic C. Y. Foo, Cheng‐Liang Chen, Raymond R. Tan","doi":"10.1002/aic.18626","DOIUrl":"https://doi.org/10.1002/aic.18626","url":null,"abstract":"Process heat electrification offers the prospect of deep decarbonization of the chemical and allied industries. Replacing fossil fuel‐fired boilers with electric units can reduce carbon emissions if the power mix has a large share of renewables. For multinational firms with plants in multiple locations, the electrification decisions should be scheduled based on grid carbon intensity projections and should also be coordinated among these subsidiaries. In addition, carbon credits can be traded among the multiple sites to allow lagging plants to reduce their carbon footprints. A novel mathematical model has been developed to optimize process heat electrification plans in multinational corporations. The model determines the optimal timing of electrification at each location, and also the necessary level of carbon trading among subsidiaries. An illustrative case study demonstrates how the model can be used to generate electrification plans that are superior to those based on simple heuristics.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"193 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142449658","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":"Machine learning boosted eutectic solvent design for CO2 capture with experimental validation","authors":"Xiaomin Liu, Jiahui Chen, Yuxin Qiu, Kunchi Xie, Jie Cheng, Xinze You, Guzhong Chen, Zhen Song, Zhiwen Qi","doi":"10.1002/aic.18631","DOIUrl":"https://doi.org/10.1002/aic.18631","url":null,"abstract":"Although eutectic solvents (ESs) have garnered significant attention as promising solvents for carbon dioxide (CO<jats:sub>2</jats:sub>) capture, systematic studies on discovering novel ESs linking machine learning (ML) and experimental validation are scarce. For the reliable prediction of CO<jats:sub>2</jats:sub>‐in‐ES solubility, ensemble ML modeling based on random forest and extreme gradient boosting with inputs of COSMO‐RS derived molecular descriptors is rigorously performed, for which an extensive experimental CO<jats:sub>2</jats:sub>‐in‐ES solubility database of 2438 data points in 162 ESs involving 106 ES systems are collected. With the best‐performing model obtained, the CO<jats:sub>2</jats:sub> solubilities of 4735 novel combinations of ES components are first predicted for estimating their potential in CO<jats:sub>2</jats:sub> capture. The top‐ranked candidate combinations are subsequently evaluated by examining the environmental health and safety properties of individual components and assessing the potential operating window based on solid–liquid equilibrium (SLE) prediction. Three most promising ES systems are finally retained, which are thoroughly studied by SLE and CO<jats:sub>2</jats:sub> absorption experiments.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"8 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142449664","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":"Machine learning-aided process design using limited experimental data: A microwave-assisted ammonia synthesis case study","authors":"Md Abdullah Al Masud,&nbsp;Alazar Araia,&nbsp;Yuxin Wang,&nbsp;Jianli Hu,&nbsp;Yuhe Tian","doi":"10.1002/aic.18621","DOIUrl":"10.1002/aic.18621","url":null,"abstract":"<p>An open research question lies in how machine learning (ML) can accelerate the design optimization of chemical processes which are at very early experimental development stage with limited data availability. As an example, this article investigates the design of an intensified microwave-assisted ammonia production reactor with 46 experimental data. We present an integrated approach of neural networks and synthetic minority oversampling technique to quantify the nonlinear input-output relationships of this process. For ammonia concentration predictions at discrete operating conditions, the approach demonstrates 96.1% average accuracy over other ML methods (e.g., support vector regression 84.2%). The approach has also been applied for continuous optimization, identifying the optimal synthesis conditions at 597.37 K, 0.55MPa with feed flow rate of 1.67 ×10⁻³ m³/s kg and hydrogen to nitrogen ratio of 1 which is consistent with experimental observations. The data-driven model enables to integrate this reactor with existing ammonia production infrastructure and benchmark with conventional techniques.</p>","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"71 1","pages":""},"PeriodicalIF":3.5,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142448736","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":"Property of waste bottle-grade polyethylene terephthalate restored by Ti-based catalysts","authors":"Nan Wang, Yi Li, Xiujie Cheng, Ruiqi Zhang, Qing Zhou, Jiayu Xin, Dongxia Yan, Junli Xu, Xingmei Lu","doi":"10.1002/aic.18629","DOIUrl":"https://doi.org/10.1002/aic.18629","url":null,"abstract":"This study employed titanium catalysts to degrade low-quality PET (polyethylene terephthalate) bottle flakes and subsequently re-polymerized the degradation solution to investigate whether the titanium catalyst could restore the physical and chemical properties of the degraded PET bottle flakes. The reaction process of property restoration was characterized using GPC, DSC, ICP, NMR, and so forth. The mechanism of titanium catalyst-catalyzed PET polymerization was explored through simulation calculations. The results indicate that the waste PET bottle flakes have been restored to the standard of first-grade PET bottle flakes under the degradation and re-polymerization processes with the aid of dibutyl ethylene glycol titanate catalysts. The Ti ion in the recycled PET is stable and the metal ion leached from the restored PET in the strong acid environment meets food-grade safety requirements. This study is expected to provide a new way for recycling waste PET bottle flakes.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"11 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142448738","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":"Numerical study on the hydrodynamics of highly viscous liquid under vertical acoustic vibration","authors":"Lei Yu, Yuxin Jia, Xiaobin Zhan, Wenzhe Ma, Yalong Jiang, Tielin Shi","doi":"10.1002/aic.18630","DOIUrl":"https://doi.org/10.1002/aic.18630","url":null,"abstract":"This study investigated the hydrodynamics of highly viscous liquid under vertical acoustic vibration, and examined the effects of vibration parameters and filling ratio on the strain rate, stretching index, and convective intensity of high-viscosity liquid. A numerical simulation model of gas–liquid flows was developed using computational fluid dynamics method and validated through experiment. Under acoustic vibration, the high-viscosity liquid predominantly experienced extensional and shearing flows. Significant deformation of the high-viscosity liquid was observed near the interface between gas and liquid. Increasing the amplitude or frequency of acoustic vibration, selecting a combination of low-frequency and high amplitude under equal acceleration conditions, as well as appropriately reducing the filling ratio can enhance the stretching and shearing effects on the liquid, and improve the strength of convection. The findings also established a predictive relationship between amplitude and frequency, enabling the determination of optimal mixing conditions.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"23 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142448094","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}