{"title":"A review of emerging trends, challenges, and opportunities for utilization of metal nanoclusters in CO2 capturing","authors":"Atul Kapoor, Jaspreet Kaur Rajput","doi":"10.1002/cjce.25388","DOIUrl":"10.1002/cjce.25388","url":null,"abstract":"<p>CO<sub>2</sub>, a predominant anthropogenic greenhouse gas, emerges as a primary factor in climate change due to the increasing utilization of fossil fuels, necessitating immediate efforts for the development and implementation of strategies like carbon capture and storage (CCS) to mitigate emissions, considering the ongoing dependence on unsustainable energy and transportation resources. The research endeavours to meet the critical requirement for effective CO<sub>2</sub> capture through the exploration of novel sorbent materials, with a specific focus on molecularly precise nanoclusters (NCs), aiming to enhance understanding of the catalytic mechanisms in CO<sub>2</sub> reduction and design stable, high-performance sorbents with controllable properties. Advancing the field, the study delves into the synthesis and examination of molecularly precise nanoclusters (NCs), an emerging domain in nanoscience, with a particular emphasis on well-defined nanoclusters like thiolate-protected Au, Ag, and Cu NCs. This strategy provides a distinctive foundation for attaining atomic-level understanding of electrocatalytic CO<sub>2</sub> reduction mechanisms, offering a more precise and customized synthesis to overcome challenges associated with polydispersity in conventional nanoparticles. The study highlights the exceptional catalytic activity of specific Au NCs like Au<sub>25</sub> in converting CO<sub>2</sub> to CO. It surpasses thermodynamic limits. The study also investigates the influence of surface properties, electrostatic, and steric stability on preventing nanocluster aggregation. It emphasizes the potential of molecularly precise nanoclusters as catalysts for CO<sub>2</sub> reduction. Additionally, it suggests avenues for advanced sorbent development with improved performance and stability.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"103 1","pages":"264-291"},"PeriodicalIF":1.6,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cjce.25388","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141743382","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Mohammad Hossein Hadipanah, Seyed Hossein Mazloumi
{"title":"A modified simplified SAFT EOS for VLE study of associating fluids","authors":"Mohammad Hossein Hadipanah, Seyed Hossein Mazloumi","doi":"10.1002/cjce.25380","DOIUrl":"10.1002/cjce.25380","url":null,"abstract":"<p>In this study, the simplified version of statistical associating fluid theory (SAFT) equation of state (EOS) developed by Fu and Sandler is modified by replacing the dispersion term of this EOS with the Haghtalab–Mazloumi equation. This new SAFT-based EOS has three adjustable parameters for non-associating compounds and five adjustable parameters for associating compounds. The adjustable parameters of the new EOS are obtained by simultaneously fitting vapour pressures and liquid densities of pure substances. The new EOS shows better results in correlating vapour pressure and saturated liquid densities than SSAFT EOS for a selection of non-associating and associating substances. Then, by using proper mixing rules, the new EOS is extended for mixtures. Both self-associating and cross associating binary mixtures are used to test the capability of the new EOS in vapour–liquid equilibrium (VLE) calculations, and the results demonstrate good accuracy of the new EOS.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"103 1","pages":"468-484"},"PeriodicalIF":1.6,"publicationDate":"2024-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141743381","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Fluidized bed applications and modern scale-up tools for the energy transition","authors":"Todd Pugsley","doi":"10.1002/cjce.25420","DOIUrl":"10.1002/cjce.25420","url":null,"abstract":"<p>Fluidized bed technology has a 100-year history of delivering energy solutions to the world. Examples include fluid catalytic cracking, coal combustion and gasification, and fluid coking. Moving forward, fluidization technology has the potential to underpin the development of entirely new sustainable processes in the energy transition and the circular economy and many of these will be advanced by small-and-medium enterprises (SMEs) and start-ups. Focused, low-cost, and time-bound research outcomes will be needed to support these SMEs as they bring their new technologies to market as quickly as possible. This paper first summarizes some of the fluidized bed technologies that will play a key role in the energy transition and then considers how the strategic concept of discovery driven growth can lead to focused, rapid, and low-cost information. The experimental data can then be used to develop hybrid models using machine learning methods that will be more robust, accurate, and reliable models. With focused, interdisciplinary research, fluidization models may be developed that would allow fluidized beds to go directly from lab or pilot scale directly to commercial. This would reduce development costs and timelines dramatically, hence bringing these new technologies to market more quickly. Early commercialization will allow the environmental benefits to begin to accrue earlier and will improve returns on investment.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"103 4","pages":"1494-1501"},"PeriodicalIF":1.6,"publicationDate":"2024-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141643219","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ricardo Aguilar-López, Iraiz González-Viveros, Pablo A. López-Pérez
{"title":"Sinusoidal control strategy applied to continuous stirred-tank reactors: Asymptotic and exponential convergence","authors":"Ricardo Aguilar-López, Iraiz González-Viveros, Pablo A. López-Pérez","doi":"10.1002/cjce.25411","DOIUrl":"10.1002/cjce.25411","url":null,"abstract":"<p>The main goal of this proposal is to present a class of nonlinear controllers for regulation and set point changes in continuous chemical reactors. The proposed control law has in its mathematical structure a proportional term of the regulation error to provide closed-loop stability and a sinusoidal term, which can compensate for the nonlinearities of the plant. The closed-loop stability of the plant is demonstrated via Lyapunov analysis, which reveals an asymptotic convergence of the control output to the required set points. Furthermore, the analysis of the regulation error's dynamic under the considered assumptions leads us to conclude that exponential stability is also reached. The controller is implemented via numerical experiments in two examples to generalize the applicability of the proposed approach by considering continuous stirred-tank reactors models. The first case considers autocatalytic chemical oscillatory reactions that induce chaotic behaviour. For the second case, a process of acetone, butanol, and ethanol (ABE) fermentation through <i>Clostridium acetobutylicum</i> is considered. The proposed strategy shows an adequate performance because it can reach the required set point without long time settings and overshoot. A comparison with a smooth sliding-mode and a standard proportional-integral (PI) controller indicates the advantages of the proposed control approach.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"103 2","pages":"744-757"},"PeriodicalIF":1.6,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141646834","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Effect of macromolecular sodium polyacrylate on the molecular structure and properties of polyvinyl butyral synthesized deep eutectic solvent","authors":"Xiaolu Lv, Yumeng Zhang, Fengtao Li, Xuelian He","doi":"10.1002/cjce.25391","DOIUrl":"10.1002/cjce.25391","url":null,"abstract":"<p>Sodium polyacrylate (PAAS), a macromolecule surfactant, was employed in the synthesis of polyvinyl butyral (PVB) using a deep eutectic solvent (DES) as the catalyst. Contrasting with traditional low molecular weight surfactants, scanning electron microscopy (SEM) analysis has confirmed that PAAS enhanced the uniformity of PVB granules while minimizing PAAS residuals, facilitating the production of films with superior transparency and resistance to yellowing. Investigations into the effects of varying molecular weights, dosages of PAAS, and aging times on the properties of PVB revealed that an increase in PAAS molecular weight correspondingly raised the acetal degree (AD) of PVB without affecting the molecular weight of PVB itself. Furthermore, yhe dosage of PAAS significantly impacted the properties of PVB, whereas aging time exhibits minimal influence on the AD of PVB. <sup>1</sup>H-NMR analysis indicated that the structural stability of PVB is due to the dominance of meso acetal isomers, which improved its mechanical properties when synthesized with PAAS3 (molecular weight 60,000 g/mol), containing 91.5% hexamethylene cycloacetal. Notably, compared to PVB synthesized using sodium dodecyl sulphate (SDS), PVB synthesized with PAAS3 exhibits superior mechanical properties, with significantly improved tensile strength and elongation. This phenomenon is further elucidated by SEM images. A comparison between the optimized self-made PVB and commercial PVB shows that the self-made PVB performs better, highlighting the critical role of macromolecular PAAS in enhancing the structure and mechanical properties of PVB.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"103 2","pages":"637-648"},"PeriodicalIF":1.6,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141646452","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Maryam Nazari, Edward Cieplechowicz, Gregory C. Welch
{"title":"Air processed, high open-circuit voltage indoor organic photovoltaic cells based on side chain modified N-annulated perylene diimides","authors":"Maryam Nazari, Edward Cieplechowicz, Gregory C. Welch","doi":"10.1002/cjce.25402","DOIUrl":"10.1002/cjce.25402","url":null,"abstract":"<p>To achieve high-performance indoor organic photovoltaics (OPVs), it is important to match the photoactive layer optical absorption with the light-source emission. This can be accomplished by developing organic photoactive materials that can efficiently absorb visible light and thus minimize energy losses. While indoor OPVs have achieved efficiencies above 33% under low light intensities, the power output is limited by low open circuit voltages (<i>V</i><sub>OC</sub>), often well below 1 V. In this study, we present a series of visible-light absorbing (energy gap >1.90 eV) non-fullerene acceptors (NFAs) based on perylene diimide dimers, which have been systematically modified with side chains of varying polarity and steric bulk (trimethyl benzyl, ethyl adamantane, trialkoxyl phenyl, and oligo ethylene glycol). Our results show that the incorporation of sterically bulky side chains such as ethyl adamantane and trimethyl benzyl, blended with the common widegap polymer PTQ10, provides photoactive layers with absorption greater than 2.0 eV, and consequently, <i>V</i><sub>OC</sub>s higher than 1.2 V are achieved under AM 1.5 G illumination. Importantly, we found that the NFA with ethyl adamantane based side chains (tPDI<sub>2</sub>N-ethyl adamantane, compound 4) exhibited the best performance, with minimized energy loss. As a result, devices using PTQ10:tPDI<sub>2</sub>N-ethyl adamantane photoactive layers demonstrated excellent indoor efficiencies of over 16% and 18 μW cm<sup>−2</sup> power output under a 2700 K LED lamp at 300 lux, and showed better repeatability compared to other systems. The PTQ10:tPDI<sub>2</sub>N-ethyl adamantane based devices maintained a high <i>V</i><sub>OC</sub> (>1.0 V) across a wide range of indoor lighting conditions, including 2700 K and 6500 K LED lamps. Overall, this work provides a sidechain engineering method to create NFAs for efficient indoor OPV devices.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"102 12","pages":"4120-4128"},"PeriodicalIF":1.6,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cjce.25402","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141647729","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Marco Bellegoni, Giulia Marroni, Alessandro Mariotti, Maria Vittoria Salvetti, Gabriele Landucci, Chiara Galletti
{"title":"Application of uncertainty quantification techniques in the framework of process safety studies: Advanced dispersion simulations","authors":"Marco Bellegoni, Giulia Marroni, Alessandro Mariotti, Maria Vittoria Salvetti, Gabriele Landucci, Chiara Galletti","doi":"10.1002/cjce.25410","DOIUrl":"10.1002/cjce.25410","url":null,"abstract":"<p>In the framework of process safety studies, consequence assessment of accidental scenarios is a crucial step affecting the eventual risk profile associated with the facilities under analysis. Conventional models used for consequence assessment are based on integral models, and may not be adequate to cope with the dynamic evolution of accidental scenarios and their three-dimensional features. On the other hand, consequence assessment models based on computational fluid dynamics (CFD) approaches are promising to cope with complex scenarios and environments, but setting the simulation introduces relevant uncertainties associated with both the input data, assumptions, and with the modelling of physical effects involved. In the present study, uncertainty quantification (UQ) techniques are applied to support advanced safety studies based on CFD simulations of hazardous gas dispersion. Firstly, the accidental scenarios are characterized by defining release scenarios and conditions and quantifying source terms using integral models. At the same time, input meteorological data are gathered. This enables the development of high-fidelity CFD simulations of gas dispersion based on different input sets and eventually the implementation of UQ techniques. The generalized polynomial chaos (gPC) expansion is employed to obtain hazardous gas concentration based on the variation of wind direction and speed. The present method is applied for the analysis of a real plant featuring a complex layout. The results show the advantages of the present approach by quantifying the influence of meteorological conditions and providing indications for supporting the development of protection systems and emergency measures.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"102 12","pages":"4072-4084"},"PeriodicalIF":1.6,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141648266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Danwyn J. Aranha, Madhuri M. Kininge, Parag R. Gogate
{"title":"Intensification of fructose dehydration into 5-HMF and subsequent oxidation to 2,5-FDCA using ultrasound","authors":"Danwyn J. Aranha, Madhuri M. Kininge, Parag R. Gogate","doi":"10.1002/cjce.25409","DOIUrl":"10.1002/cjce.25409","url":null,"abstract":"<p>Ultrasound-assisted dehydration of fructose into 5-hydroxymethylfurfural (5-HMF) and subsequent oxidation to furandicarboxylic acid (2, 5-FDCA) is studied in the current work with the main objective being to elucidate the effectiveness of ultrasound for intensified synthesis. The effect of reaction parameters like ultrasound power, duty cycle, reaction time, reaction temperature, solid to solvent ratio, and fructose concentration on the dehydration of fructose into 5-HMF has been studied. Optimized conditions established were ultrasonic power of 140 W, duty cycle of 60%, reaction time of 60 min, temperature of 100°C, and fructose:dimethylsulfoxide (DMSO) ratio of 3:100 (g/mL), which resulted in the highest 5-HMF yield of 96% and fructose conversion of 100%. The conventional method carried out at optimized conditions resulted in only 13.5% as 5-HMF yield. The obtained 5-HMF was further oxidized to FDCA using Pd/C as the catalyst, H<sub>2</sub>O/DMSO as solvent, and K<sub>2</sub>CO<sub>3</sub> as a base also using ultrasonic irradiation at 140 W power and 22 kHz frequency in the presence and absence of O<sub>2</sub> as oxidant. 100% conversion of 5- HMF was obtained in 30 min and 4 h using ultrasound in the presence of O<sub>2</sub> and in absence of O<sub>2</sub>, respectively. 75% conversion of 5-HMF was observed using the conventional method in 5 h in the presence of O<sub>2</sub>. Overall, the intensification benefits of using ultrasound at both steps of synthesis has been successfully elucidated.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"103 2","pages":"786-798"},"PeriodicalIF":1.6,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141646915","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Bayesian parameter estimation using truncated normal distributions as priors for parameters in fundamental models of chemical processes","authors":"Lauren A. Gibson, Kimberley B. McAuley","doi":"10.1002/cjce.25398","DOIUrl":"10.1002/cjce.25398","url":null,"abstract":"<p>Modellers of chemical processes with knowledge about plausible parameter values use Bayesian parameter estimation methods to account for their prior beliefs. Some modellers specify prior distributions with finite parameter ranges, such as uniform distributions and truncated normal distributions, because they better account for knowledge about realistic parameter ranges than normal prior distributions with parameter values ranging between <span></span><math>\u0000 <mrow>\u0000 <mo>−</mo>\u0000 <mi>∞</mi>\u0000 </mrow></math> and <span></span><math>\u0000 <mrow>\u0000 <mo>+</mo>\u0000 <mi>∞</mi>\u0000 </mrow></math>. We derive closed-form objective functions for Bayesian parameter estimation with truncated normal priors and uniform priors, for the first time, so that parameter estimation can be performed by solving simple optimization problems rather than using complex sampling-based techniques. A parametric bootstrapping method that considers truncated normal priors and model nonlinearity is proposed to determine 95% confidence intervals and joint confidence regions. A pharmaceutical case study is used to show the effectiveness of the proposed objective functions and bootstrapping methodology. Confidence regions from bootstrapping are similar to linearization-based confidence regions that do not account for truncation when truncated areas in normal prior distributions are relatively small. More truncation, which corresponds to more-precise prior knowledge about the parameters, results in smaller joint confidence regions. The proposed methods will be attractive for parameter estimation in complex process models because they can be less computationally intensive than Markov chain Monte Carlo methods that provide similar results.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"103 2","pages":"649-665"},"PeriodicalIF":1.6,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cjce.25398","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141647031","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Transesterification reactions as a means to produce esters: A critical review","authors":"Reshma R. Devale, Yogesh S. Mahajan","doi":"10.1002/cjce.25414","DOIUrl":"10.1002/cjce.25414","url":null,"abstract":"<p>Esters are important chemicals used in fine and bulk chemical industry with numerous applications: solvents, paints, varnishes, dyes, and cosmetics. Ester formation is dominated mainly by Fischer esterification and transesterification. Fischer reaction is generally used for ester production, but in certain cases, transesterification can be used with advantage. It is useful when the acid is less soluble in the alcohol or in the solvent used, thus forming two layers. Water formation creates purification problems during esterification reactions due to azeotrope formation and transesterification can be useful in such cases. Commercially, cheaply available methyl and ethyl esters can be conveniently used as raw materials for value added ester production by transesterification. Transesterification is also useful when the parent acids are highly reactive and pose difficulty in separation. Transesterifications are slow reactions and a catalyst is used: acids and bases, ion exchange resins, zeolites, and clays. Homogeneous catalysts were used in the past which are now replaced by their heterogeneous counterparts. Heterogeneous catalysts offer added advantages like reusability, lesser corrosion, and ease of separation. Transesterification can be commercially used to produce a number of esters of industrial importance like acrylics and biodiesel. This review considers all these aspects in considerable detail. A large literature set was scanned and its judicious extract is presented.</p>","PeriodicalId":9400,"journal":{"name":"Canadian Journal of Chemical Engineering","volume":"102 11","pages":"3787-3802"},"PeriodicalIF":1.6,"publicationDate":"2024-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141650272","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}