Pub Date : 2025-02-22DOI: 10.1016/j.ces.2025.121384
Shouzheng Yuan, Song Deng, Xiao Chen, Qiang Zhou
Coarse-grid methods, commonly used in large-scale fluidized bed simulations, encounter challenges in accurately capturing the flow characteristics in the near-wall regions due to the complex inhomogeneous structure. Given that finer grids can better resolve the structures near the wall, this study aims to develop a general grid refinement rule suitable for both laboratory- and industrial-scale fluidized beds. The rule seeks to balance the computational resource usage and the accuracy in resolving flow features near the wall. Recommendations for grid refinement strategies for different fluidized bed sizes are provided. Using a fine grid in the near-wall region is necessary, and as the size of the fluidized bed increases, the proportion of the fine-grid region gradually decreases to maintain an acceptable simulation accuracy. The rule is comprehensively evaluated through a series of a posteriori validations through coarse-grid two-fluid model simulations, demonstrating its effectiveness.
{"title":"A general grid refinement rule for near-wall regions in coarse-grid simulations of gas–solid fluidized beds","authors":"Shouzheng Yuan, Song Deng, Xiao Chen, Qiang Zhou","doi":"10.1016/j.ces.2025.121384","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121384","url":null,"abstract":"Coarse-grid methods, commonly used in large-scale fluidized bed simulations, encounter challenges in accurately capturing the flow characteristics in the near-wall regions due to the complex inhomogeneous structure. Given that finer grids can better resolve the structures near the wall, this study aims to develop a general grid refinement rule suitable for both laboratory- and industrial-scale fluidized beds. The rule seeks to balance the computational resource usage and the accuracy in resolving flow features near the wall. Recommendations for grid refinement strategies for different fluidized bed sizes are provided. Using a fine grid in the near-wall region is necessary, and as the size of the fluidized bed increases, the proportion of the fine-grid region gradually decreases to maintain an acceptable simulation accuracy. The rule is comprehensively evaluated through a series of <em>a posteriori</em> validations through coarse-grid two-fluid model simulations, demonstrating its effectiveness.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"28 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143470909","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 : 2025-02-22DOI: 10.1016/j.ces.2025.121411
Sinan Chen, Jiawei Lu, Yusen Liu, Qiqi Guo, Yifan Li, Xiangyi Du, Mingzhang Lin
Cr(III) has attracted considerable attention due to its toxicity and its potential to oxidize into Cr(VI). Boron-doped carbon nitride (BCN) was synthesized, resulting in material with remarkable thermal stability and radiation resistance, specifically designed for adsorption of Cr(III). Characterization and batch experiments indicated BCN2 possesses a considerably large specific surface area and numerous active sites, contributing to its impressive adsorption capacity for Cr(III) at pH 5, which exceeds 1200 mg/g. Kinetic and isotherm studies were investigated and revealed the system follows pseudo-second-order kinetics and fit best with the Freundlich isotherm at high concentrations. Notably, Statistical physics models revealed a notably higher density of the material’s adsorption sites. Density functional theory was employed to calculate three structures of BCN combined with Cr(III). Interestingly, the reducing ability of adsorbent for Cr(VI) was explored, offering valuable insights for designing environmentally friendly materials.
{"title":"Boron doped with carbon nitride with high specific surface area exhibits excellent capacity for adsorption of Cr(III)","authors":"Sinan Chen, Jiawei Lu, Yusen Liu, Qiqi Guo, Yifan Li, Xiangyi Du, Mingzhang Lin","doi":"10.1016/j.ces.2025.121411","DOIUrl":"10.1016/j.ces.2025.121411","url":null,"abstract":"<div><div>Cr(III) has attracted considerable attention due to its toxicity and its potential to oxidize into Cr(VI). Boron-doped carbon nitride (BCN) was synthesized, resulting in material with remarkable thermal stability and radiation resistance, specifically designed for adsorption of Cr(III). Characterization and batch experiments indicated BCN2 possesses a considerably large specific surface area and numerous active sites, contributing to its impressive adsorption capacity for Cr(III) at pH 5, which exceeds 1200 mg/g. Kinetic and isotherm studies were investigated and revealed the system follows pseudo-second-order kinetics and fit best with the Freundlich isotherm at high concentrations. Notably, Statistical physics models revealed a notably higher density of the material’s adsorption sites. Density functional theory was employed to calculate three structures of BCN combined with Cr(III). Interestingly, the reducing ability of adsorbent for Cr(VI) was explored, offering valuable insights for designing environmentally friendly materials.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"308 ","pages":"Article 121411"},"PeriodicalIF":4.1,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143470886","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 : 2025-02-22DOI: 10.1016/j.ces.2025.121414
Artem Yakunchikov, Nickolay Smirnov
The effect of violation of thermodynamic equilibrium and deviation of reaction rates from their equilibrium expressions during chain chemical reactions with heat release was studied. Single reactions, chain linear and cyclic mechanisms, as well as an example of the hydrogen combustion mechanism are considered sequentially. For this purpose, the event-driven molecular dynamics (EDMD) simulation method was used, which does not require the assumption of thermodynamic equilibrium of the mixture. A nonequilibrium mechanism for activating one of the stages of a chain reaction has been discovered, which is realized if the product of an exothermic stage with a small molar mass is a reagent in a stage with an activation barrier. In this case, the use of the traditional continuum approach to describe chemical kinetics can lead to a significant distortion of the results both in product composition and in thermodynamic parameters. A method for correcting the continuum approach was proposed, which allows taking into account the discovered nonequilibrium mechanism and does not require any changes in the continuum solvers used in engineering practice.
{"title":"Chain reactions with heat release: Continuum and molecular modeling","authors":"Artem Yakunchikov, Nickolay Smirnov","doi":"10.1016/j.ces.2025.121414","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121414","url":null,"abstract":"The effect of violation of thermodynamic equilibrium and deviation of reaction rates from their equilibrium expressions during chain chemical reactions with heat release was studied. Single reactions, chain linear and cyclic mechanisms, as well as an example of the hydrogen combustion mechanism are considered sequentially. For this purpose, the event-driven molecular dynamics (EDMD) simulation method was used, which does not require the assumption of thermodynamic equilibrium of the mixture. A nonequilibrium mechanism for activating one of the stages of a chain reaction has been discovered, which is realized if the product of an exothermic stage with a small molar mass is a reagent in a stage with an activation barrier. In this case, the use of the traditional continuum approach to describe chemical kinetics can lead to a significant distortion of the results both in product composition and in thermodynamic parameters. A method for correcting the continuum approach was proposed, which allows taking into account the discovered nonequilibrium mechanism and does not require any changes in the continuum solvers used in engineering practice.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"27 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143470910","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 : 2025-02-21DOI: 10.1016/j.ces.2025.121412
Yunpeng Wu , Jinghong Zhang , Zengyuan Fan , Huimin Qi , Hongquan Hu , Jiawei Wang , Zhongming Hu , Xiaoyang Liu
Climate change is causing uneven distribution of rainfall around the world. Artificial rainfall technology provides the possibility of changing regional rainfall and adjusting the distribution of water resources. The most critical part of artificial rainfall technology was the development of cloud seeding catalyst. Among them, AgI has the advantages of high catalytic efficiency and easy spreading operation, making it the most widely used cloud seeding catalyst. However, the inactivation of AgI when exposed to light hinders its application as a catalyst for artificial rainfall. In this paper, a series of experiments and characterization are used to clarify the structure and morphology variation of AgI under illumination. Thereby, the photoinactivation mechanism of AgI cloud seeding catalyst was analyzed. This paper aims to understand and optimize the change process of AgI in cloud seeding and provides a scientific basis and technical guidance for improving the practical application effect of AgI cloud seeding catalysts.
{"title":"Photoinactivation mechanism of AgI cloud seeding catalyst","authors":"Yunpeng Wu , Jinghong Zhang , Zengyuan Fan , Huimin Qi , Hongquan Hu , Jiawei Wang , Zhongming Hu , Xiaoyang Liu","doi":"10.1016/j.ces.2025.121412","DOIUrl":"10.1016/j.ces.2025.121412","url":null,"abstract":"<div><div>Climate change is causing uneven distribution of rainfall around the world. Artificial rainfall technology provides the possibility of changing regional rainfall and adjusting the distribution of water resources. The most critical part of artificial rainfall technology was the development of cloud seeding catalyst. Among them, AgI has the advantages of high catalytic efficiency and easy spreading operation, making it the most widely used cloud seeding catalyst. However, the inactivation of AgI when exposed to light hinders its application as a catalyst for artificial rainfall. In this paper, a series of experiments and characterization are used to clarify the structure and morphology variation of AgI under illumination. Thereby, the photoinactivation mechanism of AgI cloud seeding catalyst was analyzed. This paper aims to understand and optimize the change process of AgI in cloud seeding and provides a scientific basis and technical guidance for improving the practical application effect of AgI cloud seeding catalysts.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"308 ","pages":"Article 121412"},"PeriodicalIF":4.1,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143462936","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 : 2025-02-21DOI: 10.1016/j.ces.2025.121410
Rizwan Tariq, Muhammad Imran, Muhammad Nadeem, Behzad Murtaza, Jibran Iqbal, Noor Samad Shah, Muhammad Amjad, Sajjad Ahmad, Łukasz Cichocki
The present study aims to evaluate the potential of Sesbania bispinosa biochar (SBBC) and its nanocomposites, SBBC/Mn-oxide, SBBC/Cu-oxide and SBBC/Mn-oxide/Cu-oxide for Cr removal from contaminated water. Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX) and point of zero charge (PZC) were employed. Impact of initial Cr concentration (25–200 mg/L), pH levels (2–8), adsorbent dose (1–3 g/L), contact time (15–180 min), and coexisting ions in water were investigated. The highest Cr adsorption (75 mg/g) was achieved with triple nanocomposite (SBBC/Mn-oxide/Cu-oxide), followed by dual SBBC/Cu-oxide (59.65 mg/g), SBBC/Mn-oxide (44.9 mg/g) composites, and SBBC alone (37.4 mg/g). The coexisting ions showed a decline in Cr removal. Reusability results revealed a slightly lower Cr removal (8 %) with SBBC/Mn-oxide/Cu-oxide nanocomposite in the fifth cycle. The experimental adsorption data were well-explained through Freundlich and pseudo-second-order kinetic models. It is concluded that nanoparticle-biochar composites are effective for remediating Cr-contaminated water.
{"title":"Exploring Cu-oxide and Mn-oxide impregnated biochar nanocomposites for sustainable chromium removal from water: Reusability and kinetic studies","authors":"Rizwan Tariq, Muhammad Imran, Muhammad Nadeem, Behzad Murtaza, Jibran Iqbal, Noor Samad Shah, Muhammad Amjad, Sajjad Ahmad, Łukasz Cichocki","doi":"10.1016/j.ces.2025.121410","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121410","url":null,"abstract":"The present study aims to evaluate the potential of <em>Sesbania bispinosa</em> biochar (SBBC) and its nanocomposites, SBBC/Mn-oxide, SBBC/Cu-oxide and SBBC/Mn-oxide/Cu-oxide for Cr removal from contaminated water. Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX) and point of zero charge (PZC) were employed. Impact of initial Cr concentration (25–200 mg/L), pH levels (2–8), adsorbent dose (1–3 g/L), contact time (15–180 min), and coexisting ions in water were investigated. The highest Cr adsorption (75 mg/g) was achieved with triple nanocomposite (SBBC/Mn-oxide/Cu-oxide), followed by dual SBBC/Cu-oxide (59.65 mg/g), SBBC/Mn-oxide (44.9 mg/g) composites, and SBBC alone (37.4 mg/g). The coexisting ions showed a decline in Cr removal. Reusability results revealed a slightly lower Cr removal (8 %) with SBBC/Mn-oxide/Cu-oxide nanocomposite in the fifth cycle. The experimental adsorption data were well-explained through Freundlich and pseudo-second-order kinetic models. It is concluded that nanoparticle-biochar composites are effective for remediating Cr-contaminated water.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"17 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143463196","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This study proposes a method for evaluating process robustness of various operating configurations for multi-column chromatography processes. The robustness of industrial chromatography processes, which refers to the probability of achieving target purity under various uncertainties, is a critical metric. However, quantification of robustness for multi-column chromatography has not been established yet. In this study, we estimate uncertainty in purity as posterior predictive distribution within a framework of Bayesian statistics and quantify the robustness as joint probability.Our proposed method was demonstrated through a comparison of the robustness for five different operating configurations of simulated moving bed (SMB) chromatography processes. The joint probability of product purity revealed that one of the F-shaped configurations, which have been reported in a past study is the most robust, while the conventional SMB configuration is the least. Furthermore, uncertainty of internal concentration profiles was analyzed to investigate influences of internal flow rates on the robustness.
{"title":"Process robustness evaluation for various operating configurations of multi-column chromatography processes with nonlinear isotherm","authors":"Kensuke Suzuki, Tomoyuki Yajima, Yoshiaki Kawajiri","doi":"10.1016/j.ces.2025.121395","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121395","url":null,"abstract":"This study proposes a method for evaluating process robustness of various operating configurations for multi-column chromatography processes. The robustness of industrial chromatography processes, which refers to the probability of achieving target purity under various uncertainties, is a critical metric. However, quantification of robustness for multi-column chromatography has not been established yet. In this study, we estimate uncertainty in purity as posterior predictive distribution within a framework of Bayesian statistics and quantify the robustness as joint probability.Our proposed method was demonstrated through a comparison of the robustness for five different operating configurations of simulated moving bed (SMB) chromatography processes. The joint probability of product purity revealed that one of the F-shaped configurations, which have been reported in a past study is the most robust, while the conventional SMB configuration is the least. Furthermore, uncertainty of internal concentration profiles was analyzed to investigate influences of internal flow rates on the robustness.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"13 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143463242","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 : 2025-02-20DOI: 10.1016/j.ces.2025.121405
Zefeng Jing , Chenchen Feng
Wet foam flow within porous media is common in practical applications. However, due to diversities of porous media, there are contradictory results about the flow behaviors of foam, and the mechanical information of foam flowing through the pores is missing. Herein, we conduct a quasi-static simulation to study slow migratory of foam in the heterogeneous porous media. It is found that the bubbles in the wet foam alternately pass through different pores, due to temporary blockage of bubbles on the other pores. Further, we consider the effects of pores and neighboring bubbles on the pressure and the film stress of a bubble moving through the pores. As the bubble is moving through the pore of larger size than the bubble size, the pressure of the bubble and its principal stress decrease. For the situation of bubble moving through the pore of smaller size, the bubble pressure and the maximal principal stress increase in the entering phase and decrease as the bubble moves out of the smaller pore. This study reveals the detailed advancing behaviors and the mechanical information of bubbles in wet foam moving through the pores of porous media.
{"title":"Alternating advancing behavior of two-phase wet foam fluid in heterogeneous porous media","authors":"Zefeng Jing , Chenchen Feng","doi":"10.1016/j.ces.2025.121405","DOIUrl":"10.1016/j.ces.2025.121405","url":null,"abstract":"<div><div>Wet foam flow within porous media is common in practical applications. However, due to diversities of porous media, there are contradictory results about the flow behaviors of foam, and the mechanical information of foam flowing through the pores is missing. Herein, we conduct a quasi-static simulation to study slow migratory of foam in the heterogeneous porous media. It is found that the bubbles in the wet foam alternately pass through different pores, due to temporary blockage of bubbles on the other pores. Further, we consider the effects of pores and neighboring bubbles on the pressure and the film stress of a bubble moving through the pores. As the bubble is moving through the pore of larger size than the bubble size, the pressure of the bubble and its principal stress decrease. For the situation of bubble moving through the pore of smaller size, the bubble pressure and the maximal principal stress increase in the entering phase and decrease as the bubble moves out of the smaller pore. This study reveals the detailed advancing behaviors and the mechanical information of bubbles in wet foam moving through the pores of porous media.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"308 ","pages":"Article 121405"},"PeriodicalIF":4.1,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143462939","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 : 2025-02-20DOI: 10.1016/j.ces.2025.121396
Héctor Maldonado de León, Adrie Straathof, Cees Haringa
Anticipating the occurrence and effects of mass transport limitations during fermentation scale-up is essential for commercialization, as heterogeneities might affect microorganisms. Tools like Computational Fluid Dynamics (CFD) aid this analysis but are computationally intensive, limiting design space exploration and consequently, fermentation optimization. Compartment models (CMs) based on CFD simulations offer an affordable alternative but require CFD recalibration with changing geometries or operating conditions, restricting their usage in optimization.
In this work, we introduce a hybrid machine-learning-aided compartment model (ML-CM) that accounts for flow pattern dynamics upon changes in both volume and stirring speed in a stirred tank bioreactor. The ML-aided dynamic compartment model (dyn-CM) enabled the spatiotemporal study of a process in 1/500th of the fermentation simulation time, maintaining reasonable accuracy. This method facilitates fed-batch fermentation modeling, process optimization, and scale-up effect analysis with modest computational resources, supporting reactor design and operational improvements within a defined operating space.
{"title":"Dynamic compartment models: Towards a rapid modeling approach for fed-batch fermentations","authors":"Héctor Maldonado de León, Adrie Straathof, Cees Haringa","doi":"10.1016/j.ces.2025.121396","DOIUrl":"10.1016/j.ces.2025.121396","url":null,"abstract":"<div><div>Anticipating the occurrence and effects of mass transport limitations during fermentation scale-up is essential for commercialization, as heterogeneities might affect microorganisms. Tools like Computational Fluid Dynamics (CFD) aid this analysis but are computationally intensive, limiting design space exploration and consequently, fermentation optimization. Compartment models (CMs) based on CFD simulations offer an affordable alternative but require CFD recalibration with changing geometries or operating conditions, restricting their usage in optimization.</div><div>In this work, we introduce a hybrid machine-learning-aided compartment model (ML-CM) that accounts for flow pattern dynamics upon changes in both volume and stirring speed in a stirred tank bioreactor. The ML-aided dynamic compartment model (dyn-CM) enabled the spatiotemporal study of a process in 1/500th of the fermentation simulation time, maintaining reasonable accuracy. This method facilitates fed-batch fermentation modeling, process optimization, and scale-up effect analysis with modest computational resources, supporting reactor design and operational improvements within a defined operating space.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"308 ","pages":"Article 121396"},"PeriodicalIF":4.1,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143462937","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-20DOI: 10.1016/j.ces.2025.121357
Uddin Sk Raihan , Jingqi Zhang , Jingbo Chao , Qing Hu , Frederic Coulon , Xiao Jin Yang
Chlorinated phenols are highly toxic to human and ecosystem and their biological degradation is difficult. In this work, a novel MgAlNi alloy catalyst was developed for rapid chemical degradation of p-chlorophenol (4-CP) in water under mild conditions via in situ hydrodechlorination (iHDC) without external hydrogen gas supply. A complete conversion of 0.195 mM 4-CP to phenol was achieved within 15 min with a reaction rate constant of 7.65 h−1, 19.4 times higher than that of the traditional Raney Nickel (AlNi alloy) catalyst. The excellent performance of MgAlNi alloy catalyst is attributed to enhanced H2 generation by Mg etching, surface self-reconstruction by growth of in situ layered double hydroxide (iLDH) nanosheets of 0.08–1 nm, exposed active sites of AlNi intermetallic compounds Al3Ni2 and Al3Ni. The findings of this study provide new insights into broader applications of nanoconfinement catalysis to environmental remediation and open a new domain of in situ nanoconfinement catalysis (iNCC).
{"title":"In situ nanoconfinement catalysis for rapid hydrodechlorination of chlorophenol","authors":"Uddin Sk Raihan , Jingqi Zhang , Jingbo Chao , Qing Hu , Frederic Coulon , Xiao Jin Yang","doi":"10.1016/j.ces.2025.121357","DOIUrl":"10.1016/j.ces.2025.121357","url":null,"abstract":"<div><div>Chlorinated phenols are highly toxic to human and ecosystem and their biological degradation is difficult. In this work, a novel MgAlNi alloy catalyst was developed for rapid chemical degradation of p-chlorophenol (4-CP) in water under mild conditions via in situ hydrodechlorination (<em>i</em>HDC) without external hydrogen gas supply. A complete conversion of 0.195 mM 4-CP to phenol was achieved within 15 min with a reaction rate constant of 7.65 h<sup>−1</sup>, 19.4 times higher than that of the traditional Raney Nickel (AlNi alloy) catalyst. The excellent performance of MgAlNi alloy catalyst is attributed to enhanced H<sub>2</sub> generation by Mg etching, surface self-reconstruction by growth of in situ layered double hydroxide (<em>i</em>LDH) nanosheets of 0.08–1 nm, exposed active sites of AlNi intermetallic compounds Al<sub>3</sub>Ni<sub>2</sub> and Al<sub>3</sub>Ni. The findings of this study provide new insights into broader applications of nanoconfinement catalysis to environmental remediation and open a new domain of in situ nanoconfinement catalysis (<em>i</em>NCC).</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"308 ","pages":"Article 121357"},"PeriodicalIF":4.1,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143462938","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 : 2025-02-20DOI: 10.1016/j.ces.2025.121379
Lingfei Xu, Arthur Moncorgé, Dan Vladimir Nichita
Carbon dioxide storage into depleted reservoirs/saline aquifers requires robust numerical compositional simulation tools that reveal the correct physics of the CO2-inclusive fluid in the injection and subsurface flows. When injecting CO2 for storage in the pure content, it is highly possible to encounter the boiling/narrow-boiling behavior, in which pure CO2 may exist in two phases at equilibrium. To capture such behaviors correctly, a compositional simulator with pressure-enthalpy specifications must be used. Moncorgé et al., (2022) established such a simulator embedding a nested isenthalpic (PH) flash calculation algorithm applying Broyden’s method. In this work, to improve the computational efficiency and robustness of the nested PH flash calculations, we developed a new hybrid Newton and Brent algorithm. In the new algorithm, Brent’s method is implemented to maintain the robustness, while Newton method is switched to reach fast convergence if the monotonic convergence criterion is satisfied. Moreover, an extrapolation strategy based on the sensitivity vector of phase compositions (in mole numbers) in terms of temperature, together with an accelerated isobaric-isothermal (PT) equilibrium calculation code, is proposed to further improve the computational efficiency of the PH calculations. Several case studies which encompass a variety of mixtures, including mixtures that exhibit narrow-boiling behavior. Our results demonstrate that the hybrid algorithm is more efficient and robust than the previous nested PH algorithms. The hybrid algorithm is a strong candidate to be included in PH phase equilibrium packages and compositional simulators for CO2 storage.
{"title":"Efficient nested three-phase isenthalpic flash calculations with a hybrid Newton and Brent algorithm for water-CO2-hydrocarbon mixtures in CO2 storage simulations","authors":"Lingfei Xu, Arthur Moncorgé, Dan Vladimir Nichita","doi":"10.1016/j.ces.2025.121379","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121379","url":null,"abstract":"Carbon dioxide storage into depleted reservoirs/saline aquifers requires robust numerical compositional simulation tools that reveal the correct physics of the CO<sub>2</sub>-inclusive fluid in the injection and subsurface flows. When injecting CO<sub>2</sub> for storage in the pure content, it is highly possible to encounter the boiling/narrow-boiling behavior, in which pure CO<sub>2</sub> may exist in two phases at equilibrium. To capture such behaviors correctly, a compositional simulator with pressure-enthalpy specifications must be used. Moncorgé et al., (2022) established such a simulator embedding a nested isenthalpic (PH) flash calculation algorithm applying Broyden’s method. In this work, to improve the computational efficiency and robustness of the nested PH flash calculations, we developed a new hybrid Newton and Brent algorithm. In the new algorithm, Brent’s method is implemented to maintain the robustness, while Newton method is switched to reach fast convergence if the monotonic convergence criterion is satisfied. Moreover, an extrapolation strategy based on the sensitivity vector of phase compositions (in mole numbers) in terms of temperature, together with an accelerated isobaric-isothermal (PT) equilibrium calculation code, is proposed to further improve the computational efficiency of the PH calculations. Several case studies which encompass a variety of mixtures, including mixtures that exhibit narrow-boiling behavior. Our results demonstrate that the hybrid algorithm is more efficient and robust than the previous nested PH algorithms. The hybrid algorithm is a strong candidate to be included in PH phase equilibrium packages and compositional simulators for CO<sub>2</sub> storage.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"14 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143462942","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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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