Pub Date : 2024-11-17DOI: 10.1016/j.ces.2024.120936
Alberto Maria Gambelli, Monica Brienza, Giovanni Gigliotti
Similarly to ice, gas hydrates can be used to purify water from contaminants. The removal efficiency depends of several parameters, such as the chemical composition of the contaminant, its geometry and size, its charge and others. The process was tested for water mixtures containing glucose at different concentrations, ranging from 40 to 0.15 w/w%. To process meaningful quantities of water, the production of hydrates must be abundant. Therefore, CO2 hydrates were formed at seven different concentrations within the previously mentioned range. Only the concentrations corresponding to the best performances were selected to carry out experiments finalized at defining the removal efficiency of the process. For this second scope, hydrates were formed again, separated from the remaining liquid phase and then melted. The obtained water was analysed and the concentration of glucose measured. The comparison between the initial and the final concentrations, allowed to define the overall feasibility of the process.
{"title":"Glucose removal from water mixtures at concentrations ranging from 40 to 0.15 w/w%, via CO2 hydrates formation and separated melting","authors":"Alberto Maria Gambelli, Monica Brienza, Giovanni Gigliotti","doi":"10.1016/j.ces.2024.120936","DOIUrl":"https://doi.org/10.1016/j.ces.2024.120936","url":null,"abstract":"Similarly to ice, gas hydrates can be used to purify water from contaminants. The removal efficiency depends of several parameters, such as the chemical composition of the contaminant, its geometry and size, its charge and others. The process was tested for water mixtures containing glucose at different concentrations, ranging from 40 to 0.15 w/w%. To process meaningful quantities of water, the production of hydrates must be abundant. Therefore, CO<sub>2</sub> hydrates were formed at seven different concentrations within the previously mentioned range. Only the concentrations corresponding to the best performances were selected to carry out experiments finalized at defining the removal efficiency of the process. For this second scope, hydrates were formed again, separated from the remaining liquid phase and then melted. The obtained water was analysed and the concentration of glucose measured. The comparison between the initial and the final concentrations, allowed to define the overall feasibility of the process.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"62 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142665475","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 : 2024-11-16DOI: 10.1016/j.ces.2024.120947
Viraj N. Khasgiwale, Jyotsna T. Waghmare, Parag R. Gogate
Intensified synthesis of structured lipids based on olive oil and capric acid through enzymatic acidolysis was investigated utilizing a multifrequency hexagonal ultrasonic reactor. The ultrasound-assisted process achieved a 59 % conversion of olive oil into structured lipids in just 4 h, compared to a 52 % conversion in 6 h with the conventional approach. The optimized parameters for the ultrasound-assisted process were a 4:1 M ratio, 4 % enzyme loading, 60 °C temperature, 30 W ultrasonic power, a 60 % duty cycle, and a combined frequency as 22 + 33 kHz. Sn-2 positional analysis confirmed the enzyme’s specificity for the glycerol 1,3 positions in the acidolysis reaction. Only 20 % loss in enzyme activity was observed after the sixth cycle, indicating the enzyme’s reusability within the process. Overall, the study effectively highlights the use of ultrasound as a powerful approach to intensify the enzymatic synthesis of designer lipids, while also elucidating the optimal operating conditions
研究人员利用多频六角形超声波反应器，通过酶促酸解法强化合成了基于橄榄油和癸酸的结构脂。超声波辅助工艺在短短 4 小时内将 59% 的橄榄油转化为结构脂，而传统方法在 6 小时内将 52% 的橄榄油转化为结构脂。超声波辅助工艺的优化参数为：4:1 的 M 比、4% 的酶负载、60 °C 的温度、30 W 的超声波功率、60% 的占空比以及 22 + 33 kHz 的组合频率。Sn-2 位点分析证实了酶在酸解反应中对甘油 1,3 位点的特异性。在第六个循环后，只观察到 20% 的酶活性损失，这表明酶在工艺中可重复使用。总之，这项研究有效地强调了使用超声波作为一种强大的方法来强化设计脂质的酶法合成，同时还阐明了最佳操作条件
{"title":"Intensified synthesis of olive oil-based structured lipids based on enzymatic acidolysis using multi-frequency ultrasound","authors":"Viraj N. Khasgiwale, Jyotsna T. Waghmare, Parag R. Gogate","doi":"10.1016/j.ces.2024.120947","DOIUrl":"https://doi.org/10.1016/j.ces.2024.120947","url":null,"abstract":"Intensified synthesis of structured lipids based on olive oil and capric acid through enzymatic acidolysis was investigated utilizing a multifrequency hexagonal ultrasonic reactor. The ultrasound-assisted process achieved a 59 % conversion of olive oil into structured lipids in just 4 h, compared to a 52 % conversion in 6 h with the conventional approach. The optimized parameters for the ultrasound-assisted process were a 4:1 M ratio, 4 % enzyme loading, 60 °C temperature, 30 W ultrasonic power, a 60 % duty cycle, and a combined frequency as 22 + 33 kHz. Sn-2 positional analysis confirmed the enzyme’s specificity for the glycerol 1,3 positions in the acidolysis reaction. Only 20 % loss in enzyme activity was observed after the sixth cycle, indicating the enzyme’s reusability within the process. Overall, the study effectively highlights the use of ultrasound as a powerful approach to intensify the enzymatic synthesis of designer lipids, while also elucidating the optimal operating conditions","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"1 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142642593","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 : 2024-11-16DOI: 10.1016/j.ces.2024.120946
Dongmin Han, Yanhong Chen, Huanrong Liu, Deqing Shi
To recycle isobutanol and ethanol from wastewater, different extractive distillation flowsheets with different entrainers are proposed. Firstly, the entrainers glycerol (GI), ethylene glycol (EG) and different deep eutectic solvents (DESs) are compared from the perspective of relative volatility and quantum chemical calculation. Subsequently, the indirect extractive distillation (IED) process and direct extractive distillation (DED) process with ChCl/GI(1:2) or EG as entrainer are studied and optimized using the NSGA-II method. Moreover, heat integration is utilized to optimize energy efficiency. The results reveal that the ChCl/GI(1:2) processes are more environmentally friendly and economical than EG processes. The heat integrated indirect extractive distillation process (IED) with ChCl/GI(1:2) entrainer demonstrates the most promising process, with a reduction of 35.93% in TAC and 34.89% in CO2 emissions compared to the IED-EG process.
{"title":"Energy-saving separation of isobutanol/ethanol/water by extractive distillation with deep eutectic solvents","authors":"Dongmin Han, Yanhong Chen, Huanrong Liu, Deqing Shi","doi":"10.1016/j.ces.2024.120946","DOIUrl":"https://doi.org/10.1016/j.ces.2024.120946","url":null,"abstract":"To recycle isobutanol and ethanol from wastewater, different extractive distillation flowsheets with different entrainers are proposed. Firstly, the entrainers glycerol (GI), ethylene glycol (EG) and different deep eutectic solvents (DESs) are compared from the perspective of relative volatility and quantum chemical calculation. Subsequently, the indirect extractive distillation (IED) process and direct extractive distillation (DED) process with ChCl/GI(1:2) or EG as entrainer are studied and optimized using the NSGA-II method. Moreover, heat integration is utilized to optimize energy efficiency. The results reveal that the ChCl/GI(1:2) processes are more environmentally friendly and economical than EG processes. The heat integrated indirect extractive distillation process (IED) with ChCl/GI(1:2) entrainer demonstrates the most promising process, with a reduction of 35.93% in TAC and 34.89% in CO<sub>2</sub> emissions compared to the IED-EG process.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"12 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142642595","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 : 2024-11-16DOI: 10.1016/j.ces.2024.120921
Yang Liu, Yan Zhang, Xiaofang Lv, Yisong Yu, Shuang Ren, Qianli Ma, Chuanshuo Wang, Shidong Zhou, Bingcai Sun
As oil and gas extraction increasingly ventures into deep-sea environments, the issues surrounding the flow safety of hydrate and wax deposits have become more critical. There is an urgent need to develop environmentally friendly and adaptable hydrate anti-agglomerants, and to expand the database and knowledge base for risk management strategies to ensure optimal production safety. This study formulated combined anti-agglomerants with varying HLB values using Span 80 and Tween 80 in different ratios. Rheological experiments were conducted to investigate their synergistic anti-agglomeration performance in water-in-oil emulsions and their adaptability in environments with wax, varying water contents, and different continuous phase compositions. The results indicate that, in comparison to a single anti-agglomerant, the combined anti-agglomerants not only increases the critical time for hydrate formation but also reduces peak viscosity and stable viscosity by 23–90 % and 25–85 %, respectively. Additionally, an index for assessing the flow risk of hydrate slurries under specific conditions was proposed, which demonstrates that the combined anti-agglomerant with an HLB value of 8.6 exhibits exceptional performance across various conditions. This finding is significant for refining risk management strategies for hydrates in deep-sea oil and gas transportation processes.
{"title":"Study of the rheology and flow risk of hydrate slurries containing combined anti-agglomerants: Effects of wax, water cut and continuous phase composition","authors":"Yang Liu, Yan Zhang, Xiaofang Lv, Yisong Yu, Shuang Ren, Qianli Ma, Chuanshuo Wang, Shidong Zhou, Bingcai Sun","doi":"10.1016/j.ces.2024.120921","DOIUrl":"https://doi.org/10.1016/j.ces.2024.120921","url":null,"abstract":"As oil and gas extraction increasingly ventures into deep-sea environments, the issues surrounding the flow safety of hydrate and wax deposits have become more critical. There is an urgent need to develop environmentally friendly and adaptable hydrate anti-agglomerants, and to expand the database and knowledge base for risk management strategies to ensure optimal production safety. This study formulated combined anti-agglomerants with varying HLB values using Span 80 and Tween 80 in different ratios. Rheological experiments were conducted to investigate their synergistic anti-agglomeration performance in water-in-oil emulsions and their adaptability in environments with wax, varying water contents, and different continuous phase compositions. The results indicate that, in comparison to a single anti-agglomerant, the combined anti-agglomerants not only increases the critical time for hydrate formation but also reduces peak viscosity and stable viscosity by 23–90 % and 25–85 %, respectively. Additionally, an index for assessing the flow risk of hydrate slurries under specific conditions was proposed, which demonstrates that the combined anti-agglomerant with an HLB value of 8.6 exhibits exceptional performance across various conditions. This finding is significant for refining risk management strategies for hydrates in deep-sea oil and gas transportation processes.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"1 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142642929","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 : 2024-11-16DOI: 10.1016/j.ces.2024.120950
Cheng Zhang, Chenggong Li, Xue Li, Mao Ye, Zhongmin Liu
One attractive application of Physics-Informed Neural Network (PINN) is deriving fluid flow information such as velocity and pressure from temperature field. However, this requires developing a suitable loss function for a given flow condition. In this paper we implemented a general loss function in PINN to directly obtain fluid velocity and pressure from temperature information. We first validated this method through cases of natural convection in a square cavity, flow around a cylinder in a square cavity, and two-dimensional channel flow. Additionally, we examined forced convection heat transfer around a cylinder in depth. Results show that different Reynolds numbers (2, 10, 40, and 140) can all be effectively resolved using temperature data. Furthermore, super-resolution predictions of temperature, velocity and pressure are achievable even far outside the training area, suggesting that the proposed PINN method could be used to measure fluid flow within confined spaces via finite visualization windows without tracers.
{"title":"A general Physics-Informed neural network approach for deriving fluid flow fields from temperature distribution","authors":"Cheng Zhang, Chenggong Li, Xue Li, Mao Ye, Zhongmin Liu","doi":"10.1016/j.ces.2024.120950","DOIUrl":"https://doi.org/10.1016/j.ces.2024.120950","url":null,"abstract":"One attractive application of Physics-Informed Neural Network (PINN) is deriving fluid flow information such as velocity and pressure from temperature field. However, this requires developing a suitable loss function for a given flow condition. In this paper we implemented a general loss function in PINN to directly obtain fluid velocity and pressure from temperature information. We first validated this method through cases of natural convection in a square cavity, flow around a cylinder in a square cavity, and two-dimensional channel flow. Additionally, we examined forced convection heat transfer around a cylinder in depth. Results show that different Reynolds numbers (2, 10, 40, and 140) can all be effectively resolved using temperature data. Furthermore, super-resolution predictions of temperature, velocity and pressure are achievable even far outside the training area, suggesting that the proposed PINN method could be used to measure fluid flow within confined spaces via finite visualization windows without tracers.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"1 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142642592","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 : 2024-11-16DOI: 10.1016/j.ces.2024.120937
Julius-Alexander Nöpel, Jochen Fröhlich, Frank Rüdiger
As an advanced oxidation process, hydrodynamic cavitation generates radicals inducing reduction of chemicals in water. In the present work dye degradation is investigated as a representative for such chemical. Cavitation intensity, outgassing and flow reactivity largely depend on pressure boundary conditions. The paper presents an experimental study aimed to investigate effects of outgassing on degradation through jet cavitation in a multiphase reactor by varying back pressure between 0.6 and 2 bar at a constant pressure difference of 40 bar. The measurements reveal that some outgassed air bubbles are recirculated into the jet, which may enhance the process as an oxidizing agent. Degradation is found to vary significantly by back pressure obtaining maximum degradation around ambient pressure in the experimental setup used. But outgassing also restricts reactivity at back pressures below ambient pressure. The influence of outgassing on degradation unlocks opportunities for energy-to-degradation efficient applications.
{"title":"Impact of outgassing on dye degradation in jet cavitation","authors":"Julius-Alexander Nöpel, Jochen Fröhlich, Frank Rüdiger","doi":"10.1016/j.ces.2024.120937","DOIUrl":"https://doi.org/10.1016/j.ces.2024.120937","url":null,"abstract":"As an advanced oxidation process, hydrodynamic cavitation generates radicals inducing reduction of chemicals in water. In the present work dye degradation is investigated as a representative for such chemical. Cavitation intensity, outgassing and flow reactivity largely depend on pressure boundary conditions. The paper presents an experimental study aimed to investigate effects of outgassing on degradation through jet cavitation in a multiphase reactor by varying back pressure between 0.6 and 2 bar at a constant pressure difference of 40 bar. The measurements reveal that some outgassed air bubbles are recirculated into the jet, which may enhance the process as an oxidizing agent. Degradation is found to vary significantly by back pressure obtaining maximum degradation around ambient pressure in the experimental setup used. But outgassing also restricts reactivity at back pressures below ambient pressure. The influence of outgassing on degradation unlocks opportunities for energy-to-degradation efficient applications.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"75 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142642594","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 : 2024-11-15DOI: 10.1016/j.ces.2024.120945
Saltanat Kazbek, Aigerim Kabiyeva, Vsevolod V. Andreev, Piotr Skrzypacz, Boris Golman
This research investigates how combining forced periodic operation with spatially distributed catalyst activity can enhance heterogeneous catalytic processes. It focuses on analyzing reaction-diffusion phenomena within porous catalyst pellets. These pellets exhibit a Gaussian distribution of active sites, and the study investigates how externally forced periodic variations in bulk reactant concentration and temperature affect the reaction process. The paper establishes a mathematical model for a non-isothermal reaction based on Langmuir-Hinshelwood kinetics. This model is then transformed into its dimensionless form for numerical analysis. Numerical simulations are employed to investigate the impact of various parameters on the concentration and temperature profiles within the pellet, as well as on the pellet productivity. These parameters include the position and width of the Gaussian distribution of active sites, the Thiele modulus, the mass and heat Biot numbers, the Arrhenius number for reaction, the energy generation function, the ratio of characteristic times for diffusion and heat conductivity, and frequencies and amplitudes of periodic variations. The simulations reveal complex relationships between the spatial and temporal profiles of concentration and temperature within the pellets. Using porous granules with a non-uniform catalyst activity profile alongside forced periodic operations for reaction-diffusion processes enables higher productivity compared to granules with a uniform activity profile and subject to the steady-state operation. This study demonstrates the potential for optimizing catalytic processes in porous pellets with non-uniform activity profiles under forced periodic operation, offering valuable insights into enhancing process efficiency.
{"title":"Catalyst pellets with Gaussian activity distribution under forced periodic operation for reactions with Langmuir-Hinshelwood kinetics","authors":"Saltanat Kazbek, Aigerim Kabiyeva, Vsevolod V. Andreev, Piotr Skrzypacz, Boris Golman","doi":"10.1016/j.ces.2024.120945","DOIUrl":"https://doi.org/10.1016/j.ces.2024.120945","url":null,"abstract":"This research investigates how combining forced periodic operation with spatially distributed catalyst activity can enhance heterogeneous catalytic processes. It focuses on analyzing reaction-diffusion phenomena within porous catalyst pellets. These pellets exhibit a Gaussian distribution of active sites, and the study investigates how externally forced periodic variations in bulk reactant concentration and temperature affect the reaction process. The paper establishes a mathematical model for a non-isothermal reaction based on Langmuir-Hinshelwood kinetics. This model is then transformed into its dimensionless form for numerical analysis. Numerical simulations are employed to investigate the impact of various parameters on the concentration and temperature profiles within the pellet, as well as on the pellet productivity. These parameters include the position and width of the Gaussian distribution of active sites, the Thiele modulus, the mass and heat Biot numbers, the Arrhenius number for reaction, the energy generation function, the ratio of characteristic times for diffusion and heat conductivity, and frequencies and amplitudes of periodic variations. The simulations reveal complex relationships between the spatial and temporal profiles of concentration and temperature within the pellets. Using porous granules with a non-uniform catalyst activity profile alongside forced periodic operations for reaction-diffusion processes enables higher productivity compared to granules with a uniform activity profile and subject to the steady-state operation. This study demonstrates the potential for optimizing catalytic processes in porous pellets with non-uniform activity profiles under forced periodic operation, offering valuable insights into enhancing process efficiency.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"45 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142637652","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 : 2024-11-15DOI: 10.1016/j.ces.2024.120938
D. Ricchiari, D. Flagiello, A. Erto, L. Amato, A. Lancia, FDi Natale
This study is part of the research activities devoted to the development of new gas-cleaning technologies required to minimize the emissions factors of sulfur compounds in chemical industries and power plants. Among flue gas desulfurization (FGD) processes, wet scrubbing with oxidizing chemicals, e.g. sodium chlorite (NaClO2) has appeared as a viable option for different applications. The present work aims to study the absorption kinetics of the gas-liquid reaction between sulfur dioxide (SO2) and NaClO2, in a lab-scale falling-film absorber, investigating the effects of the main process parameters: liquid and gas flow rates, SO2 gas-phase concentration, NaClO2 liquid-phase concentration, solution pH and process temperature. The experimental activity aims to determine the Enhancement Factor (EL) to develop a kinetic model for reactive absorption. To this end, kinetic parameters are calculated from experiments using the Danckwerts equation for a pseudo-second-order reaction kinetic, determining a maximum prediction error of ±20 % compared to the experimental data. Experimental data available in the literature on pilot-scale oxidative FGD scrubbers using chlorite are used to test the validity and robustness of the kinetic model. The kinetic model is able to predict the data with good accuracy within a prediction error range of ±30 %.
{"title":"Determination of the gas-liquid reaction kinetic for sulfur dioxide absorption in sodium chlorite aqueous solutions","authors":"D. Ricchiari, D. Flagiello, A. Erto, L. Amato, A. Lancia, FDi Natale","doi":"10.1016/j.ces.2024.120938","DOIUrl":"https://doi.org/10.1016/j.ces.2024.120938","url":null,"abstract":"This study is part of the research activities devoted to the development of new gas-cleaning technologies required to minimize the emissions factors of sulfur compounds in chemical industries and power plants. Among flue gas desulfurization (FGD) processes, wet scrubbing with oxidizing chemicals, e.g. sodium chlorite (NaClO<sub>2</sub>) has appeared as a viable option for different applications. The present work aims to study the absorption kinetics of the gas-liquid reaction between sulfur dioxide (SO<sub>2</sub>) and NaClO<sub>2</sub>, in a lab-scale falling-film absorber, investigating the effects of the main process parameters: liquid and gas flow rates, SO<sub>2</sub> gas-phase concentration, NaClO<sub>2</sub> liquid-phase concentration, solution pH and process temperature. The experimental activity aims to determine the Enhancement Factor (<em>E<sub>L</sub></em>) to develop a kinetic model for reactive absorption. To this end, kinetic parameters are calculated from experiments using the Danckwerts equation for a pseudo-second-order reaction kinetic, determining a maximum prediction error of ±20 % compared to the experimental data. Experimental data available in the literature on pilot-scale oxidative FGD scrubbers using chlorite are used to test the validity and robustness of the kinetic model. The kinetic model is able to predict the data with good accuracy within a prediction error range of ±30 %.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"46 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142637654","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}
Sorption-enhanced steam methane reforming represents a highly auspicious technological breakthrough that delivers dual benefits of enabling the CO2 capture while also facilitating hydrogen production. The SE-SMR process in the riser is explored by MP-PIC model. After validating this model with experimental measurements, the solid thermal properties at particle scale and gas–solid hydrodynamics are evaluated, and the effect of solid flux and superficial velocity is discussed. Findings from the results suggest that: particles present axial and radial non-uniform distributions, featuring the dense-bottom and dilute-upper distribution, the core-annulus structure. In comparison to catalyst particles, sorbent particles demonstrate a larger heat transfer coefficient (HTC) in both axial and radial directions, and a smaller Reynolds number. The HTC of sorbent particles is approximately 1.36 times higher than that of catalyst particles. Large HTC is observed in the central region above solid inlet. The HTC of the particles in the center is three to five times that of the particles at the side walls.
{"title":"Numerical evaluation of steam methane reforming process with sorption enhanced in the circulating fluidized riser reactor","authors":"Guanqing Wang, Shuliu Yang, Huili Liu, Xiaohui Zhang","doi":"10.1016/j.ces.2024.120939","DOIUrl":"https://doi.org/10.1016/j.ces.2024.120939","url":null,"abstract":"Sorption-enhanced steam methane reforming represents a highly auspicious technological breakthrough that delivers dual benefits of enabling the CO<sub>2</sub> capture while also facilitating hydrogen production. The SE-SMR process in the riser is explored by MP-PIC model. After validating this model with experimental measurements, the solid thermal properties at particle scale and gas–solid hydrodynamics are evaluated, and the effect of solid flux and superficial velocity is discussed. Findings from the results suggest that: particles present axial and radial non-uniform distributions, featuring the dense-bottom and dilute-upper distribution, the core-annulus structure. In comparison to catalyst particles, sorbent particles demonstrate a larger heat transfer coefficient (HTC) in both axial and radial directions, and a smaller Reynolds number. The HTC of sorbent particles is approximately 1.36 times higher than that of catalyst particles. Large HTC is observed in the central region above solid inlet. The HTC of the particles in the center is three to five times that of the particles at the side walls.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"163 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142610275","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 : 2024-11-14DOI: 10.1016/j.ces.2024.120928
Feranmi V. Olowookere, C. Heath Turner
In this study, a three-dimensional off-lattice kinetic Monte Carlo-Molecular Dynamics (KMC-MD) simulation framework [Comp. Mat. Sci. 229, 112421 (2023)] is used to investigate the dehydrochlorination/conjugation transformation of polyvinyl chloride (PVC) in sodium hydroxide (NaOH) with atomistic resolutions at experimental timescales (103 – 106 s). Our framework enables an examination of the competing reaction pathways and molecular-scale changes influenced by various solvents (acetone, ethylene glycol, triethylene glycol, tetrahydrofuran, and bio-derived solvents), as well as the influence of varying molecular weight distributions, NaOH concentrations, and temperatures. The algorithm simulates bond cleavage and formation during the KMC stages, whereas the MD stage is dedicated to the relaxation and thermalization of the PVC-NaOH-solvent system. The framework allows us to capture important configurational aspects (mixing, correlations, clustering, etc.) that are not accessible with a traditional microkinetic model, and it potentially allows us to perform benchmarking at experimental timescales
{"title":"An integrated off-lattice kinetic Monte Carlo (KMC)-molecular dynamics (MD) framework for modeling polyvinyl chloride dehydrochlorination","authors":"Feranmi V. Olowookere, C. Heath Turner","doi":"10.1016/j.ces.2024.120928","DOIUrl":"https://doi.org/10.1016/j.ces.2024.120928","url":null,"abstract":"In this study, a three-dimensional off-lattice kinetic Monte Carlo-Molecular Dynamics (KMC-MD) simulation framework [<em>Comp. Mat. Sci.</em> 229, 112421 (2023)] is used to investigate the dehydrochlorination/conjugation transformation of polyvinyl chloride (PVC) in sodium hydroxide (NaOH) with atomistic resolutions at experimental timescales (10<sup>3</sup> – 10<sup>6</sup> s). Our framework enables an examination of the competing reaction pathways and molecular-scale changes influenced by various solvents (acetone, ethylene glycol, triethylene glycol, tetrahydrofuran, and bio-derived solvents), as well as the influence of varying molecular weight distributions, NaOH concentrations, and temperatures. The algorithm simulates bond cleavage and formation during the KMC stages, whereas the MD stage is dedicated to the relaxation and thermalization of the PVC-NaOH-solvent system. The framework allows us to capture important configurational aspects (mixing, correlations, clustering, etc.) that are not accessible with a traditional microkinetic model, and it potentially allows us to perform benchmarking at experimental timescales","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"46 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142610277","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}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：