Pub Date : 2026-03-26DOI: 10.1021/acs.iecr.5c05158
Murilo Guimarães Morimoto, Luiz Gustavo Martins Vieira, Marcos A. S. Barrozo
Hydrocyclones are versatile centrifugal separators widely used across various industries, including the petroleum sector. However, their performance is significantly hindered when processing highly viscous and pseudoplastic slurries, such as drilling fluids. This study addresses this challenge by optimizing key geometric parameters─including inlet and overflow diameters, total length, and conical section angle─to enhance separation performance. Using experimental data from a suspension that mimics the rheology of drilling fluids, the Differential Evolution algorithm was employed to design two optimized hydrocyclones. The first configuration, HCON-OT1, was developed to maximize separation efficiency and achieved a performance comparable to the best conventional geometry in the database while exhibiting markedly lower energy consumption. Its improved performance is primarily attributed to a smaller vortex finder diameter combined with an extended body length. The second configuration, HCON-OT2, was tailored for thickening applications and delivered effective underflow concentration mainly due to a larger overflow diameter that promoted a lower water split. Overall, the geometric optimization methodology applied in this work proved to be an effective strategy for developing high-performance hydrocyclones specifically suited to the complex rheological behavior of non-Newtonian fluids.
{"title":"Development of Two Geometrically Optimized Hydrocyclones to Process Viscous and Pseudoplastic Suspensions","authors":"Murilo Guimarães Morimoto, Luiz Gustavo Martins Vieira, Marcos A. S. Barrozo","doi":"10.1021/acs.iecr.5c05158","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c05158","url":null,"abstract":"Hydrocyclones are versatile centrifugal separators widely used across various industries, including the petroleum sector. However, their performance is significantly hindered when processing highly viscous and pseudoplastic slurries, such as drilling fluids. This study addresses this challenge by optimizing key geometric parameters─including inlet and overflow diameters, total length, and conical section angle─to enhance separation performance. Using experimental data from a suspension that mimics the rheology of drilling fluids, the Differential Evolution algorithm was employed to design two optimized hydrocyclones. The first configuration, HCON-OT1, was developed to maximize separation efficiency and achieved a performance comparable to the best conventional geometry in the database while exhibiting markedly lower energy consumption. Its improved performance is primarily attributed to a smaller vortex finder diameter combined with an extended body length. The second configuration, HCON-OT2, was tailored for thickening applications and delivered effective underflow concentration mainly due to a larger overflow diameter that promoted a lower water split. Overall, the geometric optimization methodology applied in this work proved to be an effective strategy for developing high-performance hydrocyclones specifically suited to the complex rheological behavior of non-Newtonian fluids.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"17 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147507437","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}
Understanding how hydrodynamics interact with crystallization kinetics in gas–liquid slug flow systems is essential for the rational design of slug flow crystallization (SFC) but remains incomplete. In this work, an integrated computational fluid dynamics population balance equation (CFD–PBE) approach was developed to examine the coupling among local mixing intensity, supersaturation, and crystal growth behavior during glycine crystallization in a slug flow reactor. The CFD simulations describe the velocity, temperature, energy dissipation, and supersaturation fields inside individual liquid slugs, while the PBE captures the kinetics of secondary nucleation and crystal growth based on independently measured parameters. Simulations show pronounced spatial variations in supersaturation and nucleation within each slug, mainly driven by internal circulation and mass transport across the thin liquid film separating the phases. The distributions of Nusselt number and secondary nucleation rate inside the liquid slug were found to be primarily governed by the mixing condition, whereas supersaturation and crystal growth rate closely followed the temperature profile. Experimental data obtained under matching operating conditions were used to validate the model, showing good agreement with predicted crystal size distributions, typically within 20% deviation. The results highlight the key role of slug-scale hydrodynamics in controlling local supersaturation and provide a quantitative framework that links crystal formation mechanisms to reactor-scale flow behavior, offering guidance for the design and scale-up of continuous crystallization processes with controllable crystal quality.
{"title":"Integrated CFD–PBE Modeling and Experimental Analysis of Glycine Crystallization in Slug Flow Systems","authors":"Wenli Zhao, Xin Liu, Haiyang Liu, Yanfei Wang, Liang Zhu, Xiaoyu Zhao","doi":"10.1021/acs.iecr.6c00244","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c00244","url":null,"abstract":"Understanding how hydrodynamics interact with crystallization kinetics in gas–liquid slug flow systems is essential for the rational design of slug flow crystallization (SFC) but remains incomplete. In this work, an integrated computational fluid dynamics population balance equation (CFD–PBE) approach was developed to examine the coupling among local mixing intensity, supersaturation, and crystal growth behavior during glycine crystallization in a slug flow reactor. The CFD simulations describe the velocity, temperature, energy dissipation, and supersaturation fields inside individual liquid slugs, while the PBE captures the kinetics of secondary nucleation and crystal growth based on independently measured parameters. Simulations show pronounced spatial variations in supersaturation and nucleation within each slug, mainly driven by internal circulation and mass transport across the thin liquid film separating the phases. The distributions of Nusselt number and secondary nucleation rate inside the liquid slug were found to be primarily governed by the mixing condition, whereas supersaturation and crystal growth rate closely followed the temperature profile. Experimental data obtained under matching operating conditions were used to validate the model, showing good agreement with predicted crystal size distributions, typically within 20% deviation. The results highlight the key role of slug-scale hydrodynamics in controlling local supersaturation and provide a quantitative framework that links crystal formation mechanisms to reactor-scale flow behavior, offering guidance for the design and scale-up of continuous crystallization processes with controllable crystal quality.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"310 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147507467","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}
Pub Date : 2026-03-26DOI: 10.1021/acs.iecr.6c00966
Harmit Kadu, LA Sudeeksha, Hari Prakash Veluswamy
Hydrogen is considered a clean energy source and an alternative to fossil fuels due to its high energy density and zero carbon emissions. Hydrate-based hydrogen storage offers a promising solution for storing hydrogen under moderate temperature and pressure conditions, but its sluggish kinetics and low storage capacity deter its application. Though individual thermodynamic promoters have been examined for their potential in promoting hydrogen hydrate formation, in this work, for the first time, a combination of THF and CP as thermodynamic promoters (sII structure) was used to study the kinetics of hydrogen hydrates. Kinetic and morphological effects of hydrogen hydrate formation at varying concentrations of THF and CP were studied at 278.2 K–280.2 K and in the range of 3–11 MPa. Presaturation of hydrogen gas before cooling significantly improved the induction time. It was found that a 2.8 mol % THF/2.8 mol % CP combination was the optimal concentration that showed the highest gas uptake of 18.8 mmol/mol H2O with a t90 of 222 ± 33.2 min and a very short induction time of 1.8 ± 0.3 min. To improve the formation kinetics, l-valine, sodium dodecyl sulfate (SDS), and Tween 80 kinetic promoters were studied at a concentration of 0.3 wt %. It was observed that 0.3 wt % Tween 80 reduced the t90 from 222 ± 33.2 min to 126.8 ± 0.2 min, corresponding to a 42.86% reduction, with the shortest induction time of 1 ± 0.7 min. Mixed hydrogen hydrate formation under much more moderate conditions (3 MPa and 278.2 K) was also demonstrated, with an observed hydrogen uptake of 6.08 mmol/mol H2O. The effect of driving force in terms of pressure and temperature on the mixed hydrogen hydrate was carried out to understand the behavior of the equimolar concentration of the promoter (2.8 mol % THF/2.8 mol % CP) system. By increasing the driving force by 3 MPa and decreasing ΔT by 2 K, an increase in gas consumption up to 22.39 mmol/mol H2O was observed.
{"title":"Synergistic Role of Tetrahydrofuran and Cyclopentane in Hydrogen Hydrate Formation: A Dual-Promoter Strategy for Hydrogen Storage","authors":"Harmit Kadu, LA Sudeeksha, Hari Prakash Veluswamy","doi":"10.1021/acs.iecr.6c00966","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c00966","url":null,"abstract":"Hydrogen is considered a clean energy source and an alternative to fossil fuels due to its high energy density and zero carbon emissions. Hydrate-based hydrogen storage offers a promising solution for storing hydrogen under moderate temperature and pressure conditions, but its sluggish kinetics and low storage capacity deter its application. Though individual thermodynamic promoters have been examined for their potential in promoting hydrogen hydrate formation, in this work, for the first time, a combination of THF and CP as thermodynamic promoters (sII structure) was used to study the kinetics of hydrogen hydrates. Kinetic and morphological effects of hydrogen hydrate formation at varying concentrations of THF and CP were studied at 278.2 K–280.2 K and in the range of 3–11 MPa. Presaturation of hydrogen gas before cooling significantly improved the induction time. It was found that a 2.8 mol % THF/2.8 mol % CP combination was the optimal concentration that showed the highest gas uptake of 18.8 mmol/mol H<sub>2</sub>O with a <i>t</i><sub>90</sub> of 222 ± 33.2 min and a very short induction time of 1.8 ± 0.3 min. To improve the formation kinetics, <span>l</span>-valine, sodium dodecyl sulfate (SDS), and Tween 80 kinetic promoters were studied at a concentration of 0.3 wt %. It was observed that 0.3 wt % Tween 80 reduced the <i>t</i><sub>90</sub> from 222 ± 33.2 min to 126.8 ± 0.2 min, corresponding to a 42.86% reduction, with the shortest induction time of 1 ± 0.7 min. Mixed hydrogen hydrate formation under much more moderate conditions (3 MPa and 278.2 K) was also demonstrated, with an observed hydrogen uptake of 6.08 mmol/mol H<sub>2</sub>O. The effect of driving force in terms of pressure and temperature on the mixed hydrogen hydrate was carried out to understand the behavior of the equimolar concentration of the promoter (2.8 mol % THF/2.8 mol % CP) system. By increasing the driving force by 3 MPa and decreasing Δ<i>T</i> by 2 K, an increase in gas consumption up to 22.39 mmol/mol H<sub>2</sub>O was observed.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"27 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147507502","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}
Pub Date : 2026-03-26DOI: 10.1021/acs.iecr.5c05308
Kalle S. Mertin, Abeer Mohtar, Marta Bordonhos, Moisés L. Pinto, Thomas May, Ralph Herrmann, Norbert Stock
Metal–organic frameworks (MOFs) offer a wide range of advantages for modern society. In particular, the growing societal challenges of energy consumption for cooling and water scarcity can be addressed by high-performance MOFs, such as CAU-10-H, Al-MIL-160, and MOF-303. To enable the application of MOFs, sustainable and large-scale production must be established. Here, we report the green, low-cost multikilogram scale-up of CAU-10-H in a pilot-scale batch reactor leading to 27.5 kg of dry MOF, corresponding to a space–time yield (STY) of 99 kg m–3 d–1. Based on the results, a techno-economic analysis was performed to estimate the production cost for a production process at a 1 kt scale. The scenario considered achieved a cost of 13.8 ± 2.8 $ kg–1 (2022 prices). Linker costs were identified as the main cost-driving parameter. Further optimization of the reaction conditions was performed on a 10 L scale, including solvent recycling and increased reaction concentration by a factor of 2. The latter resulted in a projected STY above 400 kg m–3 d–1 without compromising the MOF properties. The best-case scenario (STY = 481 kg m–3 d–1) leads to a reduction in production cost to 12.1 ± 2.4 $ kg–1. Water adsorption capacities and rates of CAU-10-H coatings were measured to evaluate their use in adsorption cooling (ADC). An adsorption chiller simulation showed clear benefits in cooling efficiency for air conditioning in moderate climates and engine heat-driven ship cooling by a factor of 3 against silica gel and a factor of 2 against SAPO-34, the current state-of the art material.
金属有机框架（mof）为现代社会提供了广泛的优势。特别是，高性能mof材料，如cac -10- h、Al-MIL-160和MOF-303，可以解决日益增长的冷却能耗和水资源短缺的社会挑战。为了使mof的应用成为可能，必须建立可持续的大规模生产。在这里，我们报告了绿色、低成本的CAU-10-H在中试间歇式反应器中的多千克放大，导致27.5千克干MOF，对应于99千克m-3 d-1的时空产率（STY）。在此基础上，进行了技术经济分析，以估计1 kt规模生产过程的生产成本。该方案的成本为13.8±2.8美元/公斤（2022年价格）。将连接成本确定为主要的成本驱动参数。在10 L的反应规模上进一步优化了反应条件，包括溶剂回收和反应浓度提高了2倍。后者的结果是在不影响MOF特性的情况下，预计STY超过400 kg m-3 d-1。在最佳情况下（STY = 481 kg m-3 d-1），生产成本降低至12.1±2.4美元kg - 1。测定了cu -10- h涂层的水吸附能力和速率，以评价其在吸附冷却（ADC）中的应用。吸附式制冷机模拟显示，在温和气候条件下的空调和发动机热驱动船舶冷却方面，吸附式制冷机的冷却效率比硅胶高3倍，比SAPO-34（目前最先进的材料）高2倍。
{"title":"CAU-10-H: Synthesis Scale-Up at the Pilot Scale, Techno-Economic Analysis, and Application in a Full-Scale Cooling System","authors":"Kalle S. Mertin, Abeer Mohtar, Marta Bordonhos, Moisés L. Pinto, Thomas May, Ralph Herrmann, Norbert Stock","doi":"10.1021/acs.iecr.5c05308","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c05308","url":null,"abstract":"Metal–organic frameworks (MOFs) offer a wide range of advantages for modern society. In particular, the growing societal challenges of energy consumption for cooling and water scarcity can be addressed by high-performance MOFs, such as CAU-10-H, Al-MIL-160, and MOF-303. To enable the application of MOFs, sustainable and large-scale production must be established. Here, we report the green, low-cost multikilogram scale-up of CAU-10-H in a pilot-scale batch reactor leading to 27.5 kg of dry MOF, corresponding to a space–time yield (STY) of 99 kg m<sup>–3</sup> d<sup>–1</sup>. Based on the results, a techno-economic analysis was performed to estimate the production cost for a production process at a 1 kt scale. The scenario considered achieved a cost of 13.8 ± 2.8 $ kg<sup>–1</sup> (2022 prices). Linker costs were identified as the main cost-driving parameter. Further optimization of the reaction conditions was performed on a 10 L scale, including solvent recycling and increased reaction concentration by a factor of 2. The latter resulted in a projected STY above 400 kg m<sup>–3</sup> d<sup>–1</sup> without compromising the MOF properties. The best-case scenario (STY = 481 kg m<sup>–3</sup> d<sup>–1</sup>) leads to a reduction in production cost to 12.1 ± 2.4 $ kg<sup>–1</sup>. Water adsorption capacities and rates of CAU-10-H coatings were measured to evaluate their use in adsorption cooling (ADC). An adsorption chiller simulation showed clear benefits in cooling efficiency for air conditioning in moderate climates and engine heat-driven ship cooling by a factor of 3 against silica gel and a factor of 2 against SAPO-34, the current state-of the art material.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"44 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147507466","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}
Pub Date : 2026-03-26DOI: 10.1021/acs.iecr.5c04890
Kaixuan Xu, Anna Robert, Parveen Kumar, Carlos A. Méndez, Ignacio E. Grossmann
In this paper, we describe five solution strategies for scheduling CO2 shipments in a carbon capture and storage (CCS) maritime supply chain. Specifically, we consider an RTN-based MILP, a simplified timeslot-based MILP, discrete-event simulation (DES), an integrated DES and optimization approach, and a discrete-time constraint programming (CP) model. A key innovation in our methodology is the introduction of a DES model in a complex logistic problem that cannot be solved in a reasonable CPU time with a rigorous monolithic MILP optimization approach. This unique simulation tool, which is computationally very efficient but with strong limitations in terms of achieving global optimality, allows us to explore its effective integration with more rigorous optimization techniques. The integration of these two techniques involves using the optimization model to predefine major critical decisions that will be sequentially given to the DES model. Another highlight of this paper is applying constraint programming to reformulate the problem with a discrete-time representation, which offers a rigorous and flexible formulation. Using the powerful CP-SAT solver provided by OR-Tools, it is shown that the CP model can find feasible solutions faster than other discrete-time representation models. Several instances based on real data are solved by all five methodologies to compare their computational expense and the solutions obtained.
{"title":"Integration of Optimization and Discrete-Event Simulation in Supply Logistics of Carbon Dioxide Capture and Storage","authors":"Kaixuan Xu, Anna Robert, Parveen Kumar, Carlos A. Méndez, Ignacio E. Grossmann","doi":"10.1021/acs.iecr.5c04890","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c04890","url":null,"abstract":"In this paper, we describe five solution strategies for scheduling CO<sub>2</sub> shipments in a carbon capture and storage (CCS) maritime supply chain. Specifically, we consider an RTN-based MILP, a simplified timeslot-based MILP, discrete-event simulation (DES), an integrated DES and optimization approach, and a discrete-time constraint programming (CP) model. A key innovation in our methodology is the introduction of a DES model in a complex logistic problem that cannot be solved in a reasonable CPU time with a rigorous monolithic MILP optimization approach. This unique simulation tool, which is computationally very efficient but with strong limitations in terms of achieving global optimality, allows us to explore its effective integration with more rigorous optimization techniques. The integration of these two techniques involves using the optimization model to predefine major critical decisions that will be sequentially given to the DES model. Another highlight of this paper is applying constraint programming to reformulate the problem with a discrete-time representation, which offers a rigorous and flexible formulation. Using the powerful CP-SAT solver provided by OR-Tools, it is shown that the CP model can find feasible solutions faster than other discrete-time representation models. Several instances based on real data are solved by all five methodologies to compare their computational expense and the solutions obtained.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"17 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147507800","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}
Poly(alkyl acrylates), such as poly(lauryl acrylate), are widely used in coatings, adhesives, and enhanced oil recovery, among others, because of their hydrophobic and viscoelastic properties. Conventional batch free radical polymerization of lauryl acrylate (LA) is constrained by poor heat and mass transfer, resulting in polydisperse product, inefficient initiator utilization, and environmental concerns. This study addresses these challenges by employing a helically coiled flow microreactor (HCFM) to achieve precise control and sustainability in LA polymerization. We evaluated the effects of initiator type and concentration, reaction temperature and residence time on monomer conversion, molecular weight distribution and polydispersity index (PDI) and developed a kinetic model to predict reaction pathways. Experiments were conducted in a continuous-flow PTFE capillary system using initiators such as azobis(isobutyronitrile) (AIBN), and products were characterized using gel permeation chromatography. AIBN generated the highest number-average molecular weight of ≈37,800 g/mol, whereas dimethyl azobis(isobutyrate) produced the narrowest PDI of ≈1.05. Under optimal conditions (AIBN molar ratio 0.1–0.25, reaction temperature 60–70 °C, and residence time 240–400 s), conversions reached 85%–90% with PDIs as low as 1.05. A power-law kinetic model accurately captured the sub-first-order behavior, attributed to enhanced mixing through Dean vortices. These findings demonstrate the superiority of HCFMs over batch methods, yielding uniform polymers while reducing energy consumption (by 50%–70%) and waste generation, thereby enabling scalable, green polymer production for industrial applications.
{"title":"Achieving Precise Molecular Weight Distribution in Lauryl Acrylate Polymerization Using Helical Continuous-Flow Microreactor Technology","authors":"Xian Tang,Zheng Liu,Chen Zhang,Yunlong Gu,Xiang Ling","doi":"10.1021/acs.iecr.6c00077","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c00077","url":null,"abstract":"Poly(alkyl acrylates), such as poly(lauryl acrylate), are widely used in coatings, adhesives, and enhanced oil recovery, among others, because of their hydrophobic and viscoelastic properties. Conventional batch free radical polymerization of lauryl acrylate (LA) is constrained by poor heat and mass transfer, resulting in polydisperse product, inefficient initiator utilization, and environmental concerns. This study addresses these challenges by employing a helically coiled flow microreactor (HCFM) to achieve precise control and sustainability in LA polymerization. We evaluated the effects of initiator type and concentration, reaction temperature and residence time on monomer conversion, molecular weight distribution and polydispersity index (PDI) and developed a kinetic model to predict reaction pathways. Experiments were conducted in a continuous-flow PTFE capillary system using initiators such as azobis(isobutyronitrile) (AIBN), and products were characterized using gel permeation chromatography. AIBN generated the highest number-average molecular weight of ≈37,800 g/mol, whereas dimethyl azobis(isobutyrate) produced the narrowest PDI of ≈1.05. Under optimal conditions (AIBN molar ratio 0.1–0.25, reaction temperature 60–70 °C, and residence time 240–400 s), conversions reached 85%–90% with PDIs as low as 1.05. A power-law kinetic model accurately captured the sub-first-order behavior, attributed to enhanced mixing through Dean vortices. These findings demonstrate the superiority of HCFMs over batch methods, yielding uniform polymers while reducing energy consumption (by 50%–70%) and waste generation, thereby enabling scalable, green polymer production for industrial applications.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"20 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147506348","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}
The escalating contamination of aquatic ecosystems by toxic heavy metal ions necessitates the development of facile and efficient adsorption systems for wastewater remediation. Herein, we engineered a novel interpenetrating network composite-boron nitride/sodium alginate (BN/SA) hydrogel beads-using a facile one-pot cross-linking approach. This design strategically combined the exceptional adsorption capability of boron nitride (BN) with the porous hydrogel matrix of sodium alginate (SA), resulting in composite BN/SA hydrogel beads characterized by enhanced thermal stability, mechanical integrity, and adsorption performance. The BN/SA hydrogel beads were systematically characterized using SEM, BET, XRD, FT-IR, TG-DTG, and XPS, confirming the homogeneous incorporation of BN nanosheets and the formation of a stable composite structure. BET analysis revealed a hierarchical pore structure with a combination of micropores and mesopores, which provided abundant adsorption sites and facilitated efficient mass transfer of Pb2+ ions. Adsorption studies demonstrated an outstanding Pb2+ removal efficiency of 99.03% and a maximum adsorption capacity of 198.06 mg·g–1. The adsorption process obeyed the pseudo-second-order kinetics and Langmuir isotherm model, which was characteristic of a chemisorption-driven monolayer process. Notably, the BN/SA hydrogel beads exhibited excellent reusability, retaining high adsorption capacity across a series of five consecutive adsorption–desorption cycles. The integration of BN adsorbents provided a marked improvement in the adsorption performance but also improved the structural robustness and recyclability of the hydrogel beads. These findings underscore the significant potential of the BN/SA hydrogel beads as a scalable, efficient, and environmentally friendly option for treating heavy metal-laden industrial wastewater.
{"title":"Efficient Pb2+ Capture by Hierarchically Porous Boron Nitride-Doped Alginate Hydrogel Beads for Water Remediation","authors":"Danni Qu,Ruru Wang,Yongwei Cai,Yuanju Li,Dehan Wang,Yubing Wang,Lei Qiu,Ying Long,Mengying Li,Hao Luo","doi":"10.1021/acs.iecr.6c00013","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c00013","url":null,"abstract":"The escalating contamination of aquatic ecosystems by toxic heavy metal ions necessitates the development of facile and efficient adsorption systems for wastewater remediation. Herein, we engineered a novel interpenetrating network composite-boron nitride/sodium alginate (BN/SA) hydrogel beads-using a facile one-pot cross-linking approach. This design strategically combined the exceptional adsorption capability of boron nitride (BN) with the porous hydrogel matrix of sodium alginate (SA), resulting in composite BN/SA hydrogel beads characterized by enhanced thermal stability, mechanical integrity, and adsorption performance. The BN/SA hydrogel beads were systematically characterized using SEM, BET, XRD, FT-IR, TG-DTG, and XPS, confirming the homogeneous incorporation of BN nanosheets and the formation of a stable composite structure. BET analysis revealed a hierarchical pore structure with a combination of micropores and mesopores, which provided abundant adsorption sites and facilitated efficient mass transfer of Pb2+ ions. Adsorption studies demonstrated an outstanding Pb2+ removal efficiency of 99.03% and a maximum adsorption capacity of 198.06 mg·g–1. The adsorption process obeyed the pseudo-second-order kinetics and Langmuir isotherm model, which was characteristic of a chemisorption-driven monolayer process. Notably, the BN/SA hydrogel beads exhibited excellent reusability, retaining high adsorption capacity across a series of five consecutive adsorption–desorption cycles. The integration of BN adsorbents provided a marked improvement in the adsorption performance but also improved the structural robustness and recyclability of the hydrogel beads. These findings underscore the significant potential of the BN/SA hydrogel beads as a scalable, efficient, and environmentally friendly option for treating heavy metal-laden industrial wastewater.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"16 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147506349","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}
In this work, geranyl-based ionic liquids (ILs) were developed as efficient dual-functional agents for corrosion protection and antibacterial applications. Geranyl piperidinium bromide (GPB) and geranyl morpholinium bromide (GMB), containing a bioderived terpene side chain, exhibited excellent surface activity and strong affinity toward mild steel in chloride-rich acidic media. Both ILs significantly enhanced corrosion resistance through the formation of a stable adsorbed protective film, achieving inhibition efficiencies of 87.61% for GPB and 81.32% for GMB. Electrochemical and adsorption analyses indicated spontaneous Langmuir-type adsorption governed mainly by physisorption with a predominantly anodic inhibition mechanism. Surface analyses confirmed the formation of a compact and uniform inhibitor film, while DFT and molecular dynamics simulations provided molecular-level validation of the experimental observations. In addition to corrosion protection, the ILs demonstrated notable antibacterial activity against both Gram-positive and Gram-negative bacteria, with GPB showing superior performance, reflected by lower minimum inhibitory concentrations (MICs). Overall, this study demonstrates that geranyl-based ILs are promising, sustainable, multifunctional alternatives to conventional corrosion inhibitors with added antimicrobial capability.
{"title":"Experimental and Computational Investigation of New Geranyl-Based Ionic Liquids on Mild Steel as Corrosion Inhibitors in Chloride Media","authors":"Pankaj Kumar,Sonali Khanal,Akhil Saxena,Raman Preet Singh,Taranpreet Kaur,Deepak Kumar,Manish Kumar,Pooja Shandilya,Dinesh Kumar,Vinay Chauhan","doi":"10.1021/acs.iecr.5c04209","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c04209","url":null,"abstract":"In this work, geranyl-based ionic liquids (ILs) were developed as efficient dual-functional agents for corrosion protection and antibacterial applications. Geranyl piperidinium bromide (GPB) and geranyl morpholinium bromide (GMB), containing a bioderived terpene side chain, exhibited excellent surface activity and strong affinity toward mild steel in chloride-rich acidic media. Both ILs significantly enhanced corrosion resistance through the formation of a stable adsorbed protective film, achieving inhibition efficiencies of 87.61% for GPB and 81.32% for GMB. Electrochemical and adsorption analyses indicated spontaneous Langmuir-type adsorption governed mainly by physisorption with a predominantly anodic inhibition mechanism. Surface analyses confirmed the formation of a compact and uniform inhibitor film, while DFT and molecular dynamics simulations provided molecular-level validation of the experimental observations. In addition to corrosion protection, the ILs demonstrated notable antibacterial activity against both Gram-positive and Gram-negative bacteria, with GPB showing superior performance, reflected by lower minimum inhibitory concentrations (MICs). Overall, this study demonstrates that geranyl-based ILs are promising, sustainable, multifunctional alternatives to conventional corrosion inhibitors with added antimicrobial capability.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"16 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147506354","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}
Amidoxime-based materials are widely used for uranium adsorption due to their selective capacity. However, current preparation methods, such as homogeneous modification in organic solvents or heterogeneous modification in aqueous solutions, pose environmental challenges. In this study, an amidoxime polyacrylonitrile–sodium alginate composite membrane (PAO-SA) was synthesized via simple blending and nonsolvent phase separation using sodium thiocyanate as the solvent. SEM-EDS analysis confirmed the uniform distribution of U(VI) adsorbed onto the PAO-SA membrane surface. The optimal adsorption performance was achieved at pH 6.0 and a temperature of 298 K, with a maximum adsorption capacity of 326.1 mg/g. The membrane demonstrated excellent selectivity toward U(VI) in the presence of competing ions, exhibiting a high distribution coefficient (Kd = 3.0 × 104). Adsorption–desorption experiments identified 0.5 mol/L NaHCO3 as the most effective eluent, achieving a desorption efficiency of 93.2% after six cycles while maintaining an adsorption capacity of 309.0 mg/g. Kinetic and thermodynamic evaluations revealed that the adsorption process followed a pseudo-second-order kinetic model and conformed to the Langmuir isotherm, indicating chemisorption governed by a spontaneous, endothermic mechanism. The PAO-SA composite membrane is environmentally friendly and easy to prepare and demonstrates strong selective adsorption and recyclability, making it commercially viable for uranium removal.
{"title":"Preparation of Amidoxime Polyacrylonitrile and Sodium Alginate Composite Membrane with Superior Regeneration Performance for Efficient Uranium Adsorption","authors":"Yunyang Gui,Guoyan Qi,Nannan Xie,Qiufang Li,Xiaoli Su,Yang-Hai Zheng,Hui Ruan,Yongde Yan,Yun Xue,Sheng Wu,Fuqiu Ma","doi":"10.1021/acs.iecr.5c02982","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c02982","url":null,"abstract":"Amidoxime-based materials are widely used for uranium adsorption due to their selective capacity. However, current preparation methods, such as homogeneous modification in organic solvents or heterogeneous modification in aqueous solutions, pose environmental challenges. In this study, an amidoxime polyacrylonitrile–sodium alginate composite membrane (PAO-SA) was synthesized via simple blending and nonsolvent phase separation using sodium thiocyanate as the solvent. SEM-EDS analysis confirmed the uniform distribution of U(VI) adsorbed onto the PAO-SA membrane surface. The optimal adsorption performance was achieved at pH 6.0 and a temperature of 298 K, with a maximum adsorption capacity of 326.1 mg/g. The membrane demonstrated excellent selectivity toward U(VI) in the presence of competing ions, exhibiting a high distribution coefficient (Kd = 3.0 × 104). Adsorption–desorption experiments identified 0.5 mol/L NaHCO3 as the most effective eluent, achieving a desorption efficiency of 93.2% after six cycles while maintaining an adsorption capacity of 309.0 mg/g. Kinetic and thermodynamic evaluations revealed that the adsorption process followed a pseudo-second-order kinetic model and conformed to the Langmuir isotherm, indicating chemisorption governed by a spontaneous, endothermic mechanism. The PAO-SA composite membrane is environmentally friendly and easy to prepare and demonstrates strong selective adsorption and recyclability, making it commercially viable for uranium removal.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"13 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147506355","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}
Pub Date : 2026-03-25DOI: 10.1021/acs.iecr.5c05433
Jia Wei Chew,Ronnie Andersson,Ray A. Cocco
Bubble dynamics in bubbling fluidized bed reactors govern heat and mass transfer rates, mixing uniformity, and overall process efficiency, but remain challenging to predict accurately. This study develops a hybrid modeling framework to model bubble growth along bed height by integrating empirical correlations with data-driven corrections using Physics-Informed Neural Networks (PINNs) and Universal Differential Equations (UDEs). Experimental data used for training, which were obtained for Geldart Group B particles with various particle size distributions (PSDs), are characteristically noisy with non-normal bubble diameter distributions. The optimal black-box data-driven NN fails to capture the known monotonic bubble growth with bed height. In contrast, the PINN, embedding the Hilligardt–Werther empirical correlation, enforces physical monotonicity and robustness despite the noisy data. The UDE further couples this empirical correlation with a learned neural correction, yielding a physically interpretable, data-calibrated model. Results show that the UDE preserves the physical trend while adaptively compensating for empirical correlation discrepancies, with the data-driven neural correction contributing 20–35% of the total trend. The largest data-driven correction occurs for the broadest PSD case, which is expected because such conditions likely lie outside the calibration range of the empirical correlation. Importantly, this also demonstrates the ability of the hybrid framework to extend empirical models beyond their original scope. In the absence of first-principles-based descriptions, the hybrid (gray-box) approach presented here reconciles physical underpinnings with data-driven flexibility, offering a more reliable, interpretable, and generalizable framework for modeling bubble growth in practical fluidized beds.
鼓泡流化床反应器中的气泡动力学控制着传热传质速率、混合均匀性和整体过程效率，但准确预测仍然具有挑战性。本研究开发了一个混合建模框架，通过利用物理信息神经网络（pinn）和通用微分方程（UDEs），将经验相关性与数据驱动的修正相结合，来模拟气泡沿床层高度的生长。对于不同粒径分布（psd）的Geldart Group B颗粒，用于训练的实验数据具有非正态气泡直径分布的特征噪声。最优黑箱数据驱动神经网络无法捕获已知的随床层高度的单调气泡生长。相比之下，嵌入Hilligardt-Werther经验相关的PINN，尽管存在噪声数据，但仍能强制执行物理单调性和鲁棒性。UDE进一步将这种经验相关性与学习神经校正结合起来，产生物理上可解释的数据校准模型。结果表明，该方法在自适应补偿经验相关差异的同时，保留了物理趋势，其中数据驱动的神经校正占总趋势的20-35%。最大的数据驱动校正发生在最广泛的PSD情况下，这是预期的，因为这种情况可能超出经验相关的校准范围。重要的是，这也证明了混合框架将经验模型扩展到其原始范围之外的能力。在缺乏基于第一原理的描述的情况下，本文提出的混合（灰盒）方法将物理基础与数据驱动的灵活性相协调，为实际流化床中的气泡生长建模提供了更可靠、可解释和可推广的框架。
{"title":"Understanding and Predicting Bubble Growth in Bubbling Fluidized Beds via Physics-Aware Data-Driven Models","authors":"Jia Wei Chew,Ronnie Andersson,Ray A. Cocco","doi":"10.1021/acs.iecr.5c05433","DOIUrl":"https://doi.org/10.1021/acs.iecr.5c05433","url":null,"abstract":"Bubble dynamics in bubbling fluidized bed reactors govern heat and mass transfer rates, mixing uniformity, and overall process efficiency, but remain challenging to predict accurately. This study develops a hybrid modeling framework to model bubble growth along bed height by integrating empirical correlations with data-driven corrections using Physics-Informed Neural Networks (PINNs) and Universal Differential Equations (UDEs). Experimental data used for training, which were obtained for Geldart Group B particles with various particle size distributions (PSDs), are characteristically noisy with non-normal bubble diameter distributions. The optimal black-box data-driven NN fails to capture the known monotonic bubble growth with bed height. In contrast, the PINN, embedding the Hilligardt–Werther empirical correlation, enforces physical monotonicity and robustness despite the noisy data. The UDE further couples this empirical correlation with a learned neural correction, yielding a physically interpretable, data-calibrated model. Results show that the UDE preserves the physical trend while adaptively compensating for empirical correlation discrepancies, with the data-driven neural correction contributing 20–35% of the total trend. The largest data-driven correction occurs for the broadest PSD case, which is expected because such conditions likely lie outside the calibration range of the empirical correlation. Importantly, this also demonstrates the ability of the hybrid framework to extend empirical models beyond their original scope. In the absence of first-principles-based descriptions, the hybrid (gray-box) approach presented here reconciles physical underpinnings with data-driven flexibility, offering a more reliable, interpretable, and generalizable framework for modeling bubble growth in practical fluidized beds.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"190 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147506351","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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