Marzieh Mirzamani, Marc Flickinger, Ronald L. Jones, Kavssery Ananthapadmanabhan, Ed Smith, Harshita Kumari
This study investigates the encapsulation and controlled release of perfume within micellar systems. We explored how perfume‐surfactant interactions and micelle structure influence fragrance delivery. Two mixed‐micelle systems, one with branched‐tail and the other with linear‐tail surfactants, were subjected to varying perfume concentrations, dilution, and time. Using small‐angle neutron scattering (SANS), gas chromatography‐mass spectrometry (GC‐MS), and statistical analysis, we determined that micelle size and shape are significantly affected by perfume content and dilution. While both systems exhibited similar trends, the branched‐tail system uniquely formed a lamellar phase at higher perfume levels. Our findings reveal a strong correlation between micelle geometry and headspace perfume concentration, highlighting the role of surfactant tail structure. This research provides fundamental insights into perfume‐micelle interactions, with potential applications in materials science and active ingredient delivery.
{"title":"Effects of dilution and age on perfume release from two mixed‐surfactant systems containing hydrotropes","authors":"Marzieh Mirzamani, Marc Flickinger, Ronald L. Jones, Kavssery Ananthapadmanabhan, Ed Smith, Harshita Kumari","doi":"10.1002/aic.18557","DOIUrl":"https://doi.org/10.1002/aic.18557","url":null,"abstract":"This study investigates the encapsulation and controlled release of perfume within micellar systems. We explored how perfume‐surfactant interactions and micelle structure influence fragrance delivery. Two mixed‐micelle systems, one with branched‐tail and the other with linear‐tail surfactants, were subjected to varying perfume concentrations, dilution, and time. Using small‐angle neutron scattering (SANS), gas chromatography‐mass spectrometry (GC‐MS), and statistical analysis, we determined that micelle size and shape are significantly affected by perfume content and dilution. While both systems exhibited similar trends, the branched‐tail system uniquely formed a lamellar phase at higher perfume levels. Our findings reveal a strong correlation between micelle geometry and headspace perfume concentration, highlighting the role of surfactant tail structure. This research provides fundamental insights into perfume‐micelle interactions, with potential applications in materials science and active ingredient delivery.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141980575","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}
Wearable heart monitors are crucial for early diagnosis and treatment of heart diseases in non-clinical settings. However, their long-term applications require skin-interfaced materials that are ultrasoft, breathable, antibacterial, and possess robust, enduring on-skin adherence—features that remain elusive. Here, we have developed multifunctional porous soft composites that meet all these criteria for skin-interfaced bimodal cardiac monitoring. The composite consists of a bilayer structure featuring phase-separated porous elastomer and slot-die-coated biogel. The porous elastomer ensures ultrasoftness, breathability, ease of handling, and mechanical integrity, while the biogel enables long-term on-skin adherence. Additionally, we incorporated ε-polylysine in the biogel to offer antibacterial properties. Also, the conductive biogel embedded with silver nanowires was developed for use in electrocardiogram sensors to reduce contact impedance and ensure high-fidelity recordings. Furthermore, we assembled a bimodal wearable cardiac monitoring system that demonstrates high-fidelity recordings of both cardiac electrical (electrocardiogram) and mechanical (seismocardiogram) signals over a 14-day testing period.
{"title":"Multifunctional porous soft composites for bimodal wearable cardiac monitors","authors":"Zehua Chen, Sicheng Chen, Syed Muntazir Andrabi, Ganggang Zhao, Yadong Xu, Qunle Ouyang, Milton E. Busquets, Xiaoyan Qian, Sandeep Gautam, Pai-Yen Chen, Jingwei Xie, Zheng Yan","doi":"10.1002/aic.18576","DOIUrl":"https://doi.org/10.1002/aic.18576","url":null,"abstract":"Wearable heart monitors are crucial for early diagnosis and treatment of heart diseases in non-clinical settings. However, their long-term applications require skin-interfaced materials that are ultrasoft, breathable, antibacterial, and possess robust, enduring on-skin adherence—features that remain elusive. Here, we have developed multifunctional porous soft composites that meet all these criteria for skin-interfaced bimodal cardiac monitoring. The composite consists of a bilayer structure featuring phase-separated porous elastomer and slot-die-coated biogel. The porous elastomer ensures ultrasoftness, breathability, ease of handling, and mechanical integrity, while the biogel enables long-term on-skin adherence. Additionally, we incorporated ε-polylysine in the biogel to offer antibacterial properties. Also, the conductive biogel embedded with silver nanowires was developed for use in electrocardiogram sensors to reduce contact impedance and ensure high-fidelity recordings. Furthermore, we assembled a bimodal wearable cardiac monitoring system that demonstrates high-fidelity recordings of both cardiac electrical (electrocardiogram) and mechanical (seismocardiogram) signals over a 14-day testing period.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141981037","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}
A dividing wall column (DWC) is a prime example of process intensification, whereby significant energy and cost savings can be achieved for some systems compared to operation in conventional design of two columns in series. It has been theorized that the vapor and liquid thermal coupling streams in the DWC could be replaced by liquid‐only transfer streams, making the DWC unit less complex. The ultimate structure is the liquid‐liquid (LL) structure with all thermal coupling streams replaced and a dividing wall extending from the top to the bottom. This article compares the separation and economic performances of the regular DWC and the LL structure, and further investigates the benefits of heat‐integrated alternatives of both (combined condenser and reboiler, double‐effect, vapor recompression assisted). Optimization uncovered that vapor recompression assisted structures exhibit substantial energy savings and lowered total annualized cost but that the savings depend on electricity and utility costs.
{"title":"Optimal design of reduced vapor transfer dividing wall structures with and without heat integration","authors":"Fanyi Duanmu, Eva Sorensen","doi":"10.1002/aic.18572","DOIUrl":"https://doi.org/10.1002/aic.18572","url":null,"abstract":"A dividing wall column (DWC) is a prime example of process intensification, whereby significant energy and cost savings can be achieved for some systems compared to operation in conventional design of two columns in series. It has been theorized that the vapor and liquid thermal coupling streams in the DWC could be replaced by liquid‐only transfer streams, making the DWC unit less complex. The ultimate structure is the liquid‐liquid (LL) structure with all thermal coupling streams replaced and a dividing wall extending from the top to the bottom. This article compares the separation and economic performances of the regular DWC and the LL structure, and further investigates the benefits of heat‐integrated alternatives of both (combined condenser and reboiler, double‐effect, vapor recompression assisted). Optimization uncovered that vapor recompression assisted structures exhibit substantial energy savings and lowered total annualized cost but that the savings depend on electricity and utility costs.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141980648","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}
Gen Liu, Zhongshun Sun, Zhichao Wang, Binpeng Yu, Xiantan Yang, Bo Zhang, Rongjiang Zhang, Bolun Yang, Zhiqiang Wu
This work proposed a pyrolysis chemical looping reforming‐two stage regeneration (PCLR‐TR) process with carbon‐negative syngas and biochar poly‐generation，aimed at overcoming challenges in chemical looping gasification. The process effectively separates pyrolysis and reforming, circumventing slow solid–solid reactions and enabling the flexible adjustment of the H2/CO ratio. The two‐stage regeneration ensures improved synchronization of reaction rates across different reactors. The results indicate that manipulation of process parameters allows for flexible adjustment of the H2/CO ratio in syngas (ranging from 1.02 to 3.83). The introduction of CO2 feed in the first stage regeneration reactor reduces the oxygen carrier exothermic intensity in the second stage regeneration reactor by 58%. Optimization results suggest that the generated syngas is compatible with diverse downstream applications, exhibiting a maximum CO2 negative emission of 1.85 kg/kg syngas. The PCLR‐TR system offers a versatile and environmentally friendly solution for the energy and chemical industries.
{"title":"Flexible strategies for carbon‐negative syngas and biochar poly‐generation via a novel chemical looping approach","authors":"Gen Liu, Zhongshun Sun, Zhichao Wang, Binpeng Yu, Xiantan Yang, Bo Zhang, Rongjiang Zhang, Bolun Yang, Zhiqiang Wu","doi":"10.1002/aic.18533","DOIUrl":"https://doi.org/10.1002/aic.18533","url":null,"abstract":"This work proposed a pyrolysis chemical looping reforming‐two stage regeneration (PCLR‐TR) process with carbon‐negative syngas and biochar poly‐generation，aimed at overcoming challenges in chemical looping gasification. The process effectively separates pyrolysis and reforming, circumventing slow solid–solid reactions and enabling the flexible adjustment of the H<jats:sub>2</jats:sub>/CO ratio. The two‐stage regeneration ensures improved synchronization of reaction rates across different reactors. The results indicate that manipulation of process parameters allows for flexible adjustment of the H<jats:sub>2</jats:sub>/CO ratio in syngas (ranging from 1.02 to 3.83). The introduction of CO<jats:sub>2</jats:sub> feed in the first stage regeneration reactor reduces the oxygen carrier exothermic intensity in the second stage regeneration reactor by 58%. Optimization results suggest that the generated syngas is compatible with diverse downstream applications, exhibiting a maximum CO<jats:sub>2</jats:sub> negative emission of 1.85 kg/kg syngas. The PCLR‐TR system offers a versatile and environmentally friendly solution for the energy and chemical industries.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141973944","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}
Xiang‐Bin Shao, Sai Liu, Zhi‐Wei Xing, Jia‐Xin Tang, Pan Li, Chang Liu, Run‐Ze Chi, Peng Tan, Lin‐Bing Sun
Mg and its related solid base catalysts have always been thought of with weak or medium basicity. Herein, we present the synthesis of Mg single atom catalyst (Mg1/NPC) with strong basicity by tuning its coordination environment, which shows unusual activity in strong‐base‐catalyzed transesterification reaction. Mg1/NPC were obtained through impregnation‐pyrolysis method, results manifest Mg single atoms are embedded in nitrogen doped carbon in penta‐coordination (Mg‐C3N2) which endows Mg single atoms with strong basicity and is in contrast to traditional alkaline‐earth metal oxides. The novel Mg1/NPC exhibits excellent activity (40.2%) and stability in transesterification of methanol and ethylene carbonate to produce dimethyl carbonate (DMC), outperforming all state‐of‐the‐art Mg‐based solid base catalysts thus far reported as well as Ca, Na, and K‐based catalysts with superbasicity (2.5%–39.2%). This work might pave the way for the advancement of novel solid base catalysts with extraordinary sources of basicity for multifarious applications.
{"title":"Atomically dispersed magnesium with unusual catalytic activity for transesterification reaction","authors":"Xiang‐Bin Shao, Sai Liu, Zhi‐Wei Xing, Jia‐Xin Tang, Pan Li, Chang Liu, Run‐Ze Chi, Peng Tan, Lin‐Bing Sun","doi":"10.1002/aic.18567","DOIUrl":"https://doi.org/10.1002/aic.18567","url":null,"abstract":"Mg and its related solid base catalysts have always been thought of with weak or medium basicity. Herein, we present the synthesis of Mg single atom catalyst (Mg<jats:sub>1</jats:sub>/NPC) with strong basicity by tuning its coordination environment, which shows unusual activity in strong‐base‐catalyzed transesterification reaction. Mg<jats:sub>1</jats:sub>/NPC were obtained through impregnation‐pyrolysis method, results manifest Mg single atoms are embedded in nitrogen doped carbon in penta‐coordination (Mg‐C<jats:sub>3</jats:sub>N<jats:sub>2</jats:sub>) which endows Mg single atoms with strong basicity and is in contrast to traditional alkaline‐earth metal oxides. The novel Mg<jats:sub>1</jats:sub>/NPC exhibits excellent activity (40.2%) and stability in transesterification of methanol and ethylene carbonate to produce dimethyl carbonate (DMC), outperforming all state‐of‐the‐art Mg‐based solid base catalysts thus far reported as well as Ca, Na, and K‐based catalysts with superbasicity (2.5%–39.2%). This work might pave the way for the advancement of novel solid base catalysts with extraordinary sources of basicity for multifarious applications.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141915044","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}
Qi Zhao, Fei Wu, Amelie Andrea Shih, Chu Kin Fung, Pengyuan Gao, Mengxian Liu
A novel solvent extraction system was developed to separate Y3+ from Sr2+, where tributyl phosphate was chosen as an extractant and an organic solvent was a hydrophobic deep eutectic solvent (DES) consisting of oleic acid (OA) and 1‐butyl‐3‐methylimidazolium chloride ([BMIM]Cl). The extraction experiment demonstrated that the extraction system using OA‐[BMIM]Cl DES as an organic solvent exhibited great advantages of fast extraction and excellent selectivity for Y3+ (Y/Sr separation factor >500), which are hardly achieved in the extraction systems using conventional molecular solvent, for example, n‐heptane. Density functional theory calculations also confirmed that the Y/Sr separation is more thermodynamically favorable in OA‐[BMIM]Cl DES as an organic solvent compared to n‐heptane. An extraction process comprising two‐stage extraction, one‐stage scrubbing, and one‐stage stripping was proposed, achieving 95.06% of Y3+ selectively separated from a simulated solution and Y purity of 98.55% in the final product.
研究人员开发了一种新型溶剂萃取系统，以磷酸三丁酯为萃取剂，有机溶剂为油酸（OA）和1-丁基-3-甲基氯化咪唑（[BMIM]Cl）组成的疏水性深共晶溶剂（DES），用于从Sr2+中分离Y3+。萃取实验表明，以 OA-[BMIM]Cl DES 为有机溶剂的萃取体系具有萃取速度快、对 Y3+ 的选择性好（Y/Sr 分离因子为 500）等优点，而使用正庚烷等传统分子溶剂的萃取体系很难达到这些优点。密度泛函理论计算也证实，与正庚烷相比，OA-[BMIM]Cl DES 作为有机溶剂在热力学上更有利于 Y/Sr 分离。提出了一种由两级萃取、一级洗涤和一级汽提组成的萃取工艺，从模拟溶液中选择性分离出 95.06% 的 Y3+，最终产品中 Y 的纯度达到 98.55%。
{"title":"Enhancing separation of Y(III) from Sr(II) using tributyl phosphate in a novel deep eutectic solvent media","authors":"Qi Zhao, Fei Wu, Amelie Andrea Shih, Chu Kin Fung, Pengyuan Gao, Mengxian Liu","doi":"10.1002/aic.18552","DOIUrl":"https://doi.org/10.1002/aic.18552","url":null,"abstract":"A novel solvent extraction system was developed to separate Y<jats:sup>3+</jats:sup> from Sr<jats:sup>2+</jats:sup>, where tributyl phosphate was chosen as an extractant and an organic solvent was a hydrophobic deep eutectic solvent (DES) consisting of oleic acid (OA) and 1‐butyl‐3‐methylimidazolium chloride ([BMIM]Cl). The extraction experiment demonstrated that the extraction system using OA‐[BMIM]Cl DES as an organic solvent exhibited great advantages of fast extraction and excellent selectivity for Y<jats:sup>3+</jats:sup> (Y/Sr separation factor >500), which are hardly achieved in the extraction systems using conventional molecular solvent, for example, <jats:italic>n</jats:italic>‐heptane. Density functional theory calculations also confirmed that the Y/Sr separation is more thermodynamically favorable in OA‐[BMIM]Cl DES as an organic solvent compared to <jats:italic>n</jats:italic>‐heptane. An extraction process comprising two‐stage extraction, one‐stage scrubbing, and one‐stage stripping was proposed, achieving 95.06% of Y<jats:sup>3+</jats:sup> selectively separated from a simulated solution and Y purity of 98.55% in the final product.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141915045","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}
Devesh Saxena, Rohit S. Gulia, Frederic Augier, Yacine Haroun, Vivek V. Buwa
We report measurements performed to understand the effects of gas (QG) and liquid (QL) flow rates, surface tension (σGL), liquid viscosity (μL), and particle diameter (dp) on dynamics of local liquid spreading, pressure drop, and overall liquid holdup in a pseudo‐2D trickle bed. We show that an increase in the gas‐phase inertia leads to a decrease in the lateral liquid spreading, whereas an increase in the liquid‐phase inertia leads to an increase in the lateral liquid spreading. We also show that an increase in dp causes a reduction in the lateral liquid spreading. Using dimensionless numbers (AB and We), we propose a regime map showing contributions of different forces to the local liquid spreading. We show that the interplay between the inertia and capillary forces governs the liquid distribution near the inlet, whereas the relative contribution of gravitational force increases toward the outlet. Finally, we propose a relation between AB and We for “bed‐scale” liquid spreading.
我们报告了为了解气体（QG）和液体（QL）流速、表面张力（σGL）、液体粘度（μL）和颗粒直径（dp）对伪二维滴流床中局部液体扩散动态、压降和整体液体滞留的影响而进行的测量。我们的研究表明，气相惯性的增加会导致横向液体扩散的减少，而液相惯性的增加则会导致横向液体扩散的增加。我们还发现，dp 的增加会导致横向液体扩散的减少。通过使用无量纲数（AB 和 We），我们提出了显示不同作用力对局部液体扩散影响的机理图。我们表明，惯性力和毛细力之间的相互作用控制着入口附近的液体分布，而重力的相对贡献则向出口方向增加。最后，我们提出了 "床层尺度 "液体扩散的 AB 和 We 之间的关系。
{"title":"Experimental characterization of dynamics of bed‐scale liquid spreading in a trickle bed","authors":"Devesh Saxena, Rohit S. Gulia, Frederic Augier, Yacine Haroun, Vivek V. Buwa","doi":"10.1002/aic.18536","DOIUrl":"https://doi.org/10.1002/aic.18536","url":null,"abstract":"We report measurements performed to understand the effects of gas (<jats:italic>Q</jats:italic><jats:sub>G</jats:sub>) and liquid (<jats:italic>Q</jats:italic><jats:sub>L</jats:sub>) flow rates, surface tension (<jats:italic>σ</jats:italic><jats:sub>GL</jats:sub>), liquid viscosity (<jats:italic>μ</jats:italic><jats:sub>L</jats:sub>), and particle diameter (<jats:italic>d</jats:italic><jats:sub>p</jats:sub>) on dynamics of local liquid spreading, pressure drop, and overall liquid holdup in a pseudo‐2D trickle bed. We show that an increase in the gas‐phase inertia leads to a decrease in the lateral liquid spreading, whereas an increase in the liquid‐phase inertia leads to an increase in the lateral liquid spreading. We also show that an increase in <jats:italic>d</jats:italic><jats:sub>p</jats:sub> causes a reduction in the lateral liquid spreading. Using dimensionless numbers (AB and We), we propose a regime map showing contributions of different forces to the local liquid spreading. We show that the interplay between the inertia and capillary forces governs the liquid distribution near the inlet, whereas the relative contribution of gravitational force increases toward the outlet. Finally, we propose a relation between AB and We for “bed‐scale” liquid spreading.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141910350","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}
Among various products from electrocatalytic CO2 reduction (CO2ER), HCOOH is highly profitable one. However, the slow kinetics of anodic oxygen evolution reaction lowers overall energy efficiency, which can be replaced by an electro‐oxidation reaction with low thermodynamic potential and fast kinetics. Herein, we report an electrolysis system coupling CO2ER with 5‐hydroxymethylfurfural oxidation reaction (HMFOR). A BiOCl–CuO catalyst was designed to sustain CO2ER to HCOOH at partial current density of 500 mA/cm2 with FEHCOOH above 90% and 700 mA/cm2 with FEHCOOH above 80%. In situ and ex situ x‐ray absorption fine structure was used to capture the structure transform of BiOCl–CuO into metallic Bi and Cu during CO2ER process, and the presence of CuO will promote this transformation which are supported by DFT calculations. Coupling HMFOR with CO2ER, we realize both FEHCOOH and FEFDCA above 95% simultaneously, providing new prospects vista for the electrosynthesis of value‐added products from paired system.
{"title":"High‐efficient electrocatalytic CO2 reduction to HCOOH coupling with 5‐hydroxymethylfurfural oxidation using flow cell","authors":"Jing Ren, Zixian Li, Chenjun Ning, Shaoquan Li, Luming Zhang, Hengshuo Huang, Lirong Zheng, Young Soo Kang, Mingchuan Luo, Yufei Zhao","doi":"10.1002/aic.18562","DOIUrl":"https://doi.org/10.1002/aic.18562","url":null,"abstract":"Among various products from electrocatalytic CO<jats:sub>2</jats:sub> reduction (CO<jats:sub>2</jats:sub>ER), HCOOH is highly profitable one. However, the slow kinetics of anodic oxygen evolution reaction lowers overall energy efficiency, which can be replaced by an electro‐oxidation reaction with low thermodynamic potential and fast kinetics. Herein, we report an electrolysis system coupling CO<jats:sub>2</jats:sub>ER with 5‐hydroxymethylfurfural oxidation reaction (HMFOR). A BiOCl–CuO catalyst was designed to sustain CO<jats:sub>2</jats:sub>ER to HCOOH at partial current density of 500 mA/cm<jats:sup>2</jats:sup> with FE<jats:sub>HCOOH</jats:sub> above 90% and 700 mA/cm<jats:sup>2</jats:sup> with FE<jats:sub>HCOOH</jats:sub> above 80%. In situ and ex situ x‐ray absorption fine structure was used to capture the structure transform of BiOCl–CuO into metallic Bi and Cu during CO<jats:sub>2</jats:sub>ER process, and the presence of CuO will promote this transformation which are supported by DFT calculations. Coupling HMFOR with CO<jats:sub>2</jats:sub>ER, we realize both FE<jats:sub>HCOOH</jats:sub> and FE<jats:sub>FDCA</jats:sub> above 95% simultaneously, providing new prospects vista for the electrosynthesis of value‐added products from paired system.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141910349","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}
Ionic liquids' (ILs) surface tension, vital in liquid interface research, faces challenges in measurement methods—time‐consuming and labor‐intensive. The Structure‐Surface Tension Relationship (SSTR) is crucial for understanding the surface tension laws of ionic liquids, helping to predict surface tension and design ionic liquids that meet target requirements. In this study, SMILES string and group contribution methods were used to generate descriptors, and the random forest and multi‐layer perceptron (MLP) models were cross combined with the two descriptor generation methods to establish the SSTR model, providing a comprehensive framework for predicting the surface tension of ionic liquids. String‐MLP excels with high accuracy (R2 = 0.995, RMSE = 0.686, AARD% = 0.71%) for diverse ILs' surface tension values. Meanwhile, the Shapley Additive exPlanning (SHAP) method was used to test the impact of different features on model prediction, increasing the transparency and interpretability of the model.
{"title":"Prediction of ionic liquid surface tension via a generalized interpretable Structure‐Surface Tension Relationship model","authors":"Wenguang Zhu, Runqi Zhang, Hai Liu, Leilei Xin, Jianhui Zhong, Hongru Zhang, Jianguang Qi, Yinglong Wang, Zhaoyou Zhu","doi":"10.1002/aic.18558","DOIUrl":"https://doi.org/10.1002/aic.18558","url":null,"abstract":"Ionic liquids' (ILs) surface tension, vital in liquid interface research, faces challenges in measurement methods—time‐consuming and labor‐intensive. The Structure‐Surface Tension Relationship (SSTR) is crucial for understanding the surface tension laws of ionic liquids, helping to predict surface tension and design ionic liquids that meet target requirements. In this study, SMILES string and group contribution methods were used to generate descriptors, and the random forest and multi‐layer perceptron (MLP) models were cross combined with the two descriptor generation methods to establish the SSTR model, providing a comprehensive framework for predicting the surface tension of ionic liquids. String‐MLP excels with high accuracy (<jats:italic>R</jats:italic><jats:sup>2</jats:sup> = 0.995, RMSE = 0.686, AARD% = 0.71%) for diverse ILs' surface tension values. Meanwhile, the Shapley Additive exPlanning (SHAP) method was used to test the impact of different features on model prediction, increasing the transparency and interpretability of the model.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141904679","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}
Herein, the first photochemical microscale continuous oscillatory baffled reactor, that is, Photo‐μCOBR, was designed and evaluated. Computational fluid dynamics simulations were used to optimize the key structural parameter and operating conditions. Then, the mixing process was simulated and the μCOBR was shown to be more than 23 times faster than the straight channel both under oscillating conditions. Finally, a glass Photo‐μCOBR was fabricated by femtosecond laser internal engraving technology, and the photocatalytic gas–liquid oxidation of dihydroartemisinic acid was performed. A yield of 65.9% was achieved in a residence time of ~120 s and at a gas–liquid flow rate ratio of 1:3 (vs. 18.6% in the capillary photomicroreactor under identical conditions). The results in this work offer guidelines for the design and operation of microscale COBRs, and the as‐fabricated Photo‐μCOBR displays good potential for gas–liquid photochemical reactions.
{"title":"Modeling and experimental study on a photochemical microscale continuous oscillatory baffled reactor","authors":"Peiwen Liu, Weiping Zhu, Fang Zhao","doi":"10.1002/aic.18553","DOIUrl":"https://doi.org/10.1002/aic.18553","url":null,"abstract":"Herein, the first photochemical microscale continuous oscillatory baffled reactor, that is, Photo‐<jats:italic>μ</jats:italic>COBR, was designed and evaluated. Computational fluid dynamics simulations were used to optimize the key structural parameter and operating conditions. Then, the mixing process was simulated and the <jats:italic>μ</jats:italic>COBR was shown to be more than 23 times faster than the straight channel both under oscillating conditions. Finally, a glass Photo‐<jats:italic>μ</jats:italic>COBR was fabricated by femtosecond laser internal engraving technology, and the photocatalytic gas–liquid oxidation of dihydroartemisinic acid was performed. A yield of 65.9% was achieved in a residence time of ~120 s and at a gas–liquid flow rate ratio of 1:3 (vs. 18.6% in the capillary photomicroreactor under identical conditions). The results in this work offer guidelines for the design and operation of microscale COBRs, and the as‐fabricated Photo‐<jats:italic>μ</jats:italic>COBR displays good potential for gas–liquid photochemical reactions.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141904677","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}
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