Chemical Engineering Research & Design最新文献

Numerical investigation of non-newtonian fluids in single screw extruders, Part I: Steady-state studies

IF 3.7 3区工程技术

Chemical Engineering Research & Design Pub Date : 2025-04-19 DOI: 10.1016/j.cherd.2025.04.010

T.M. Kousemaker , A.I. Vakis , F. Picchioni , P. Druetta

{"title":"Numerical investigation of non-newtonian fluids in single screw extruders, Part I: Steady-state studies","authors":"T.M. Kousemaker , A.I. Vakis , F. Picchioni , P. Druetta","doi":"10.1016/j.cherd.2025.04.010","DOIUrl":"10.1016/j.cherd.2025.04.010","url":null,"abstract":"<div><div>Polymer extrusion is considered one of the key processes in product processing nowadays, and its optimization is considered of the utmost importance in order to deliver proper products minimizing the use of resources. This paper presents the first part of a complete CFD study of a 3D single screw extruder model. In order to do so, mass and heat transfer coupled non-Newtonian fluid models are considered in a novel approach, where a shear-thinning/-thickening temperature-depending rheology correlation is modeled in COMSOL Multiphysics to reproduce the processing of polymer solutions. In this first part, a series of steady-state studies are presented, analyzing the system behavior and sensitivity to the different parameters involved but considering as well its dynamic behavior. Steady-state studies show that using only shear-thinning models underestimates crucial parameters such as pressure, viscosity and thermal profile due to differences in the velocity field and viscous stress tensor. Furthermore, the screw’s influence in the heat transfer process cannot be considered negligible, since a recirculation circuit is created, which helps heating up the polymer entering into the barrel. This work provides important steps in further advances of 3D extrusion modeling processes by considering and evaluating more detailed physics and accurate boundary conditions.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"218 ","pages":"Pages 25-39"},"PeriodicalIF":3.7,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143860388","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}

引用次数: 0

Mechanistic modelling in pharmaceutical product and process development: A review of distributed and discrete approaches

IF 3.7 3区工程技术

Chemical Engineering Research & Design Pub Date : 2025-04-18 DOI: 10.1016/j.cherd.2025.04.005

Kensaku Matsunami , Pedro Martin Salvador , Luz Nadiezda Naranjo Gómez , Gaia Sofia Comoli , Isar Charmchi , Ashish Kumar

{"title":"Mechanistic modelling in pharmaceutical product and process development: A review of distributed and discrete approaches","authors":"Kensaku Matsunami , Pedro Martin Salvador , Luz Nadiezda Naranjo Gómez , Gaia Sofia Comoli , Isar Charmchi , Ashish Kumar","doi":"10.1016/j.cherd.2025.04.005","DOIUrl":"10.1016/j.cherd.2025.04.005","url":null,"abstract":"<div><div>Pharmaceutical product and process development is transitioning from traditional heuristics-based approaches to a Quality-by-Design (QbD) methodology, emphasising systematic process design and understanding of critical parameters. While Design of Experiments (DoE) is key for identifying critical process parameters, it has limitations in scalability and potential over-fitting. Detailed mechanistic or first-principles modelling, using distributed or discrete approaches, offers a promising tool for understanding complex, heterogeneous systems. This paper reviews the roles, opportunities, and challenges of detailed mechanistic modelling in pharmaceutical product and process development. The role of mechanistic models is first discussed from strategic, business, and regulatory perspectives. The workflow of mechanistic modelling is then described, consisting of model selection, calibration, validation, and maintenance. Case studies of key unit operation developments, such as wet granulation and fluidised bed system, are reviewed, highlighting process characteristics, model requirements, and application challenges. Proper model development and experimental design are essential to avoid pitfalls, such as limited applicability or excessive data requirements. Despite rising interest in machine-learning approaches, mechanistic modelling aligns well with data-driven methods, offering high-resolution process understanding and enabling optimal development with fewer experiments. This approach surpasses conventional trial-and-error methods, providing deeper insights and innovative solutions for pharmaceutical processes.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"218 ","pages":"Pages 8-24"},"PeriodicalIF":3.7,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143860387","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}

引用次数: 0

Effective separation of nicotine from tobacco extract by silica gel 硅胶从烟草提取物中有效分离尼古丁

IF 3.7 3区工程技术

Chemical Engineering Research & Design Pub Date : 2025-04-17 DOI: 10.1016/j.cherd.2025.04.030

Pengfei Lu , Rongcheng Wu , Guangwen Xu , Bin Zhang

{"title":"Effective separation of nicotine from tobacco extract by silica gel","authors":"Pengfei Lu , Rongcheng Wu , Guangwen Xu , Bin Zhang","doi":"10.1016/j.cherd.2025.04.030","DOIUrl":"10.1016/j.cherd.2025.04.030","url":null,"abstract":"<div><div>The high nicotine content in tobacco extract restricts its application in low-nicotine products. This study presents an economical and efficient methodology for the separation of nicotine using silica gel. The performances of static adsorption, dynamic separation, and regeneration were systematically evaluated. The results indicated that silica gel attained a maximum nicotine adsorption capacity of 73.23 mg/g and reached equilibrium within 30 minutes. Thermodynamic analysis indicated that the process was spontaneous and exothermic. When the water content of silica gel was 20.03 %, its adsorption capacity decreased by approximately 50 %. However, solvent elution and regeneration restored the adsorption capacity to over 95.7 % of that in the anhydrous state. EDS, FTIR, and XPS analyses revealed that the adsorption of nicotine by silica gel mainly depends on hydrogen bonding between surface hydroxyl groups and the pyridine nitrogen of nicotine, with a preferential interaction with the pyridine nitrogen, followed by the pyrrole nitrogen. The nicotine content in the eluted product exceeded 97.79 %, and the recovery rate reached 98.95 % when the silica gel column treatment volume was 6 mL/g. After five reuse cycles, the nicotine recovery rate slightly decreased to 92.15 %. This study provides a scalable and low-cost strategy for efficient nicotine separation, which has significant potential for industrial applications.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"217 ","pages":"Pages 502-513"},"PeriodicalIF":3.7,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848422","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}

引用次数: 0

Evaluation of mass transfer characteristics of gas molecules during hydrate formation by using dimensionless numbers

IF 3.7 3区工程技术

Chemical Engineering Research & Design Pub Date : 2025-04-17 DOI: 10.1016/j.cherd.2025.04.031

Ryosuke Ezure , Shun Takano , Hideo Tajima

{"title":"Evaluation of mass transfer characteristics of gas molecules during hydrate formation by using dimensionless numbers","authors":"Ryosuke Ezure , Shun Takano , Hideo Tajima","doi":"10.1016/j.cherd.2025.04.031","DOIUrl":"10.1016/j.cherd.2025.04.031","url":null,"abstract":"<div><div>The mass transfer characteristics of gas molecules during hydrate formation by bubbling gas were evaluated using dimensionless numbers. First, the mass-transfer coefficient <em>K</em><sub>L</sub> and the specific surface area <em>a</em> of a gas–liquid were evaluated from hydrate formation with the gas mixture in a rising-bubble-type hydrate-based gas separation system. Based on the results, the mass-transfer characteristics during hydrate formation were expressed by dimensionless numbers. It was clear that the Sherwood number during hydrate formation, <em>Sh</em><sub>g,hy</sub>, could be evaluated by <em>Sh</em> (Sherwood number), <em>Sc</em> (Schmidt number), <em>Ga</em> (Galilei number) and <em>Bo</em> (Bond number), and <em>γ</em> (the inhibition ratio at the gas-liquid interface). During hydrate formation, the value of <em>γ</em> in pure water was 58.9 %. As the sodium dodecyl sulfate was added, the values of <em>Sh</em><sub>g,hy</sub> increased. The values of <em>γ</em> in the SDS aqueous solution systems were calculated to be 41.4 % at 100 ppm SDS and 9.50 % at 300 ppm SDS. This result suggested an increase in the area of the effective gas-liquid interface for mass transfer by adding the surfactant.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"218 ","pages":"Pages 1-7"},"PeriodicalIF":3.7,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143860386","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}

引用次数: 0

Numerical hydrodynamic characterization for the design of a lab-scale jet-loop reactor

IF 3.7 3区工程技术

Chemical Engineering Research & Design Pub Date : 2025-04-14 DOI: 10.1016/j.cherd.2025.04.019

Ronny Gueguen , Hervé Neau , William Benguigui , Anne-Marie Billet , Carine Julcour , Renaud Ansart

{"title":"Numerical hydrodynamic characterization for the design of a lab-scale jet-loop reactor","authors":"Ronny Gueguen , Hervé Neau , William Benguigui , Anne-Marie Billet , Carine Julcour , Renaud Ansart","doi":"10.1016/j.cherd.2025.04.019","DOIUrl":"10.1016/j.cherd.2025.04.019","url":null,"abstract":"<div><div>The jet-loop reactor is a powerful tool for analyzing the kinetics of heterogeneous catalytic reactions due to its high mixing degree. Indeed, the high momentum gas flow injected within the loop induces a large gas recycling flow, minimizing concentration and temperature gradients. The purpose of this numerical study is to optimize the geometric features of the reactor (injection nozzle diameters and length, and outlet pipe diameter) to improve the gas recycle ratio. Its hydrodynamic behavior is predicted by using multi-fluid solver, with an immersed boundary method to model the injector and easily vary its geometry. The effects of the operating parameters such as the injection flowrate, the pressure and the temperature are also assessed. In addition, a residence time distribution analysis allows for the evaluation of the Péclet number as a function of the geometric and operating parameters of the reactor. Then, a zero-dimensional hydrodynamic model, based on a macroscopic momentum balance, is finally developed. After fitting specific terms thanks to separated numerical CFD simulations, it enables a rapid optimization of the reactor design and provides insights into its behavior.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"217 ","pages":"Pages 399-415"},"PeriodicalIF":3.7,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835217","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}

引用次数: 0

Investigation on the gas dissolving and microbubble generation characteristics of a jet conical air saturator for use in compact flotation unit 研究用于紧凑型浮选机的喷射式锥形空气饱和器的气体溶解和微气泡生成特性

IF 3.7 3区工程技术

Chemical Engineering Research & Design Pub Date : 2025-04-14 DOI: 10.1016/j.cherd.2025.04.022

Guodong Ding , Jiaqing Chen , Yiqing Zhang , Zixia Feng , Ziyang Li

{"title":"Investigation on the gas dissolving and microbubble generation characteristics of a jet conical air saturator for use in compact flotation unit","authors":"Guodong Ding , Jiaqing Chen , Yiqing Zhang , Zixia Feng , Ziyang Li","doi":"10.1016/j.cherd.2025.04.022","DOIUrl":"10.1016/j.cherd.2025.04.022","url":null,"abstract":"<div><div>Generating high-quality microbubbles is critical for efficiently operating dissolved air flotation devices. To address the limitations of conventional dissolved air systems, this paper introduces a jet conical air saturator (JCAS) that integrates a jet nozzle with a conical vertical tank. A comparative study of gas-phase volume distribution and dissolved gas performance was conducted by combing the Volume of Fluid (VOF) multiphase flow model with experimental analysis. The online measurement results indicate that the JCAS achieves a gas dissolution efficiency 42.4 % higher than that of the vertical empty vessel and 29.5 % higher than conventional jet-type vertical dissolved air vessels. The gas dissolution efficiency exhibits an exponential relationship with the gas-liquid volume ratio, liquid height ratio, and the dissolved gas pressure. The discrepancy between the theoretical prediction model and experimental results is within 15 %. The dissolved gas water is released through a TS-type dissolved gas releaser to generate high-quality microbubbles. The Sauter mean diameter of the microbubbles increases with the gas-liquid volume ratio, while it decreases with the rising liquid height ratio and dissolved gas pressure. Comparative experiments show that the oil removal efficiency of a compact flotation unit equipped with the jet conical pressurized microbubble generator outperforms that of a microporous tubular microbubble generator. Even with average oil droplet diameters as small as 13.2 μm, the system achieves an oil removal efficiency of 77.4 %, highlighting the advanced performance and high efficiency of the jet conical dissolved gas system.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"217 ","pages":"Pages 514-525"},"PeriodicalIF":3.7,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848423","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}

引用次数: 0

Preparation of halloysite nanotube-reinforced silica aerogels with thermal insulation and oil/water separation by ambient pressure drying

IF 3.7 3区工程技术

Chemical Engineering Research & Design Pub Date : 2025-04-13 DOI: 10.1016/j.cherd.2025.04.021

Xinran Hou, Jiankai Ji, Yanze Xiong, Yujie Song, Han Zhang, Mifeng Gou

{"title":"Preparation of halloysite nanotube-reinforced silica aerogels with thermal insulation and oil/water separation by ambient pressure drying","authors":"Xinran Hou, Jiankai Ji, Yanze Xiong, Yujie Song, Han Zhang, Mifeng Gou","doi":"10.1016/j.cherd.2025.04.021","DOIUrl":"10.1016/j.cherd.2025.04.021","url":null,"abstract":"<div><div>Silica aerogels with low thermal conductivity demonstrate potential as energy-saving materials. In this study, the methyltriethoxysilane (MTES) and vinyltrimethoxysilane (VTMS) act as co-precursors in the preparation of modified halloysite nanotubes-reinforced silica aerogels (OMVSA) with varying modified halloysite nanotubes (OHNTs) content via the sol-gel process and ambient pressure drying. The OHNTs result in a reduction of shrinkage and adsorption efficiency of the resulting silica aerogel by 8.18 % and 113.67 %, respectively. Furthermore, the silica aerogels exhibit a low density of 0.143 g/cm³ , a low thermal conductivity of 0.055 W/m·K, commendable thermal stability up to 490℃, and hydrophobic properties, evidenced by a water contact angle of 129°. Additionally, the silica aerogel displays excellent oil/water separation capabilities and cyclic adsorption, enabling the rapid separation of oil-water mixtures. The reinforced silica aerogel shows immense potential for applications in building energy conservation, thermal insulation, and oil/water separation.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"217 ","pages":"Pages 387-398"},"PeriodicalIF":3.7,"publicationDate":"2025-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835218","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}

引用次数: 0

Corrigendum to “A bio-inspired, monolithic catalyst support structure for optimized conductive heat removal in catalytic reactors” [Chem. Eng. Res. Des. 201 (2024) 534–550]

IF 3.7 3区工程技术

Chemical Engineering Research & Design Pub Date : 2025-04-12 DOI: 10.1016/j.cherd.2025.04.006

Kevin Kuhlmann , Nils Kaiser , Johannes Sander , Jorg Thöming , Georg R. Pesch

引用次数: 0

Investigation of the energy efficiency of the process using photocatalyst-containing droplets

IF 3.7 3区工程技术

Chemical Engineering Research & Design Pub Date : 2025-04-11 DOI: 10.1016/j.cherd.2025.04.009

Shoma Kato , Yuka Sakai , Guoqing Guan , Yasuki Kansha

{"title":"Investigation of the energy efficiency of the process using photocatalyst-containing droplets","authors":"Shoma Kato , Yuka Sakai , Guoqing Guan , Yasuki Kansha","doi":"10.1016/j.cherd.2025.04.009","DOIUrl":"10.1016/j.cherd.2025.04.009","url":null,"abstract":"<div><div>Photocatalytic water treatment processes have been studied because of their strong oxidizing ability and ability to harness sunlight as an energy source. Recent studies have aimed to improve the efficiency of photocatalytic reactions by using droplets containing photocatalysts. However, the energy consumption of the process has not been considered. In this study, we investigated the relationship between the reaction efficiency and energy consumption of the degradation of phenol, as a model compound, using photocatalyst (TiO<sub>2</sub>)-containing droplets through variation of the droplet size. First, experiments were conducted to determine the relationship between the degradation of phenol and the droplet diameter. As the droplet diameter decreased, the removal ratio of phenol dramatically increased. Second, the specific energy consumption was calculated using the experimental data and a model of a stationary droplet. The results suggested that there is a minimum specific energy consumption value depending on the balance of the irradiation energy and droplet generation energy.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"217 ","pages":"Pages 483-489"},"PeriodicalIF":3.7,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143844178","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}

引用次数: 0

Kinetic study of magnesite decomposition under different CO2 pressure conditions and its application in CFD modeling

IF 3.7 3区工程技术

Chemical Engineering Research & Design Pub Date : 2025-04-10 DOI: 10.1016/j.cherd.2025.04.008

Daokuan Cheng , Hanlu Xu , Bai Wang , Liang Zhao , Hui Dong , Zhijun Zhang

{"title":"Kinetic study of magnesite decomposition under different CO2 pressure conditions and its application in CFD modeling","authors":"Daokuan Cheng , Hanlu Xu , Bai Wang , Liang Zhao , Hui Dong , Zhijun Zhang","doi":"10.1016/j.cherd.2025.04.008","DOIUrl":"10.1016/j.cherd.2025.04.008","url":null,"abstract":"<div><div>By systematically investigating the effect of CO<sub>2</sub> on magnesite decomposition, it can provide a more accurate reference for the equipment design of magnesite calcination. In this work, thermogravimetric experiments of magnesite pyrolysis in atmospheres with varying CO<sub>2</sub> pressures, <em>P</em>(CO<sub>2</sub>), were performed, and the behavior and kinetic parameters were investigated. A CFD model of the magnesite flash calciner coupled with the kinetic result was then developed. The results of iso-conversional analysis show that the apparent activation energy, <em>E</em>, is significantly increased from 194.49 kJ/mol in N<sub>2</sub> to 305.42 kJ/mol in the atmosphere with <em>P</em>(CO<sub>2</sub>)= 50 kPa, demonstrating the inhibition effect of CO<sub>2</sub>. The variation in <em>E</em> also suggests that the conventional method struggles to provide a universal kinetic description across different <em>P</em>(CO<sub>2</sub>). Therefore, an accommodation function should be introduced to parameterize the effect of the pressure term. The modified kinetic analysis yields a universal kinetic equation with <em>E</em> = 255.77 kJ/mol, kinetic model function <em>f</em>(<em>α</em>)= 1-<em>α</em>, and pressure term <em>h</em>(<em>P</em>)= (<em>P</em><sub>0</sub>/<em>P</em>)<sup>0.355</sup>·[1-(<em>P</em>/<em>P</em><sub>eq</sub>)<sup>1.849</sup>]. The parameters obtained from thermogravimetric (TG) and micro fluidized bed reaction analyzer (MFBRA) were integrated into the CFD model, yielding accurate results. This study is expected to provide tools and scientific reference for design and optimization of magnesite calcining equipment.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"217 ","pages":"Pages 440-452"},"PeriodicalIF":3.7,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143838969","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}

引用次数: 0