Elham Ramin , Antonio Gaetano Cardillo , Reinhard Liebers , Johannes Schmölder , Eric von Lieres , Wim Van Molle , Bastian Niebel , Laurent Natalis , Irina Meln , Mónica Perea-Vélez , Didier Clénet , John Bagterp Jørgensen , Bernt Nilsson , Daniel G. Bracewell , Krist V. Gernaey
{"title":"Accelerating vaccine manufacturing development through model-based approaches: current advances and future opportunities","authors":"Elham Ramin , Antonio Gaetano Cardillo , Reinhard Liebers , Johannes Schmölder , Eric von Lieres , Wim Van Molle , Bastian Niebel , Laurent Natalis , Irina Meln , Mónica Perea-Vélez , Didier Clénet , John Bagterp Jørgensen , Bernt Nilsson , Daniel G. Bracewell , Krist V. Gernaey","doi":"10.1016/j.coche.2023.100998","DOIUrl":"10.1016/j.coche.2023.100998","url":null,"abstract":"<div><p>This review highlights the importance of model-based approaches in accelerating vaccine manufacturing process development. The challenges of scaling up from laboratory to commercial processes are addressed through the adoption of Process Analytical Technology frameworks and Quality by Design principles. The application of various modeling approaches beyond downstream and upstream processes in vaccine production is discussed in detail. These <em>in silico</em> process simulation approaches enable deeper understanding of manufacturing dynamics, identification of critical process parameters, and the development of well-defined design spaces, ultimately leading to accelerated vaccine development and improved product quality. The authors stress the significance of an integrated modeling platform for vaccine manufacturing, exemplified by the Inno4Vac project. This initiative seeks to develop a comprehensive computational platform for vaccine manufacturing and stability testing, with a particular focus on stakeholder engagement and collaboration with regulatory bodies to ensure the acceptance and implementation of the platform.</p></div>","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"43 ","pages":"Article 100998"},"PeriodicalIF":6.6,"publicationDate":"2023-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2211339823001028/pdfft?md5=8912efbf49b42c4922d008ee79d2f9b5&pid=1-s2.0-S2211339823001028-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138826607","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}
Lorena Chico-Mesa , Enrique Herrero , Rosa M Arán-Ais
{"title":"Tuning carbon dioxide electroreduction through selective facet exposure","authors":"Lorena Chico-Mesa , Enrique Herrero , Rosa M Arán-Ais","doi":"10.1016/j.coche.2023.100997","DOIUrl":"10.1016/j.coche.2023.100997","url":null,"abstract":"<div><p>The carbon dioxide reduction reaction (CO<sub>2</sub>RR) could reduce the atmospheric CO<sub>2</sub> and store the excess energy obtained by renewable sources. However, proper catalysts are sought to reduce the high overpotentials needed to electroreduce CO<sub>2</sub> and improve the selectivity toward a desired product. Through rational synthetic control, it is possible to obtain nanocrystals (NCs) with a certain shape, which is translated into a preferential surface orientation. Given the structure sensitivity of the CO<sub>2</sub>RR, the use of shape-controlled NCs allows for tuning the activity and selectivity of the reaction. This review analyzes the recent findings about shape-controlled NCs for the CO<sub>2</sub>RR regarding their synthesis, shape-dependent selectivity, and how to twist their catalytic behavior and stability by compositional modifications. The importance of combining in situ and <em>operando</em> techniques that enable proper correlations between the structural and compositional changes of the catalyst under CO<sub>2</sub>RR conditions, and the resulting product distribution is highlighted, aiming for a final transference to real application systems.</p></div>","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"43 ","pages":"Article 100997"},"PeriodicalIF":6.6,"publicationDate":"2023-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2211339823001016/pdfft?md5=92cca51b56184d2cbd6e4c7ba0773aef&pid=1-s2.0-S2211339823001016-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138826840","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}
Damian T Agi, Kyla D Jones, Madelynn J Watson, Hailey G Lynch, Molly Dougher, Xinhe Chen, Montana N Carlozo, Alexander W Dowling
{"title":"Computational toolkits for model-based design and optimization","authors":"Damian T Agi, Kyla D Jones, Madelynn J Watson, Hailey G Lynch, Molly Dougher, Xinhe Chen, Montana N Carlozo, Alexander W Dowling","doi":"10.1016/j.coche.2023.100994","DOIUrl":"10.1016/j.coche.2023.100994","url":null,"abstract":"<div><p>We review recent advances in software platforms for model-based design (MBD) organized in five overarching themes — from (1) simulation to optimization, (2) commercial to open-source, (3) process-centric to multiscale, (4) mechanistic to data-driven, and (5) deterministic to uncertain — illustrated with several recent examples in membrane system design. We posit MBD provides (chemical) engineers with principled frameworks to tackle global grand challenges such as sustainable energy, clean water, and equitable access to healthcare by integrating knowledge across disciplines. As such, we predict MBD software, which has historically focused on engineered systems, will evolve to interact with models for natural and social systems more holistically. Finally, we emphasize the importance of open-source software development, especially by users who become contributors.</p></div>","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"43 ","pages":"Article 100994"},"PeriodicalIF":6.6,"publicationDate":"2023-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138826556","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}
{"title":"Superstructure-based carbon capture and utilization process design","authors":"Xuechong Ding , Jue Li , Haijun Chen , Teng Zhou","doi":"10.1016/j.coche.2023.100995","DOIUrl":"https://doi.org/10.1016/j.coche.2023.100995","url":null,"abstract":"<div><p>The carbon capture and utilization (CCU) technology is an effective approach to reducing CO<sub>2</sub> emissions. Given the extensive range of existing technologies within the CCU framework, systematic methods for the optimal selection of economical and sustainable CCU pathways are crucial. To address this challenge, superstructure-based process design has emerged as a popular approach. Over the past several years, numerous contributions have been made in this area. This article provides an overview of surrogate models widely used in process synthesis and introduces mathematical methods for superstructure-based CCU process design. Recent advances in superstructure-based CCU process design are discussed across six selected application areas, including multistage separations for CO<sub>2</sub> capture, CO<sub>2</sub> thermochemical conversion, CO<sub>2</sub> electrochemical conversion, bioenergy with CCU, CO<sub>2</sub> transport network design, and energy systems design in CCU.</p></div>","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"43 ","pages":"Article 100995"},"PeriodicalIF":6.6,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138656359","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}
{"title":"Accelerating discrete particle simulation of particle-fluid systems","authors":"Shuai Zhang , Wei Ge","doi":"10.1016/j.coche.2023.100989","DOIUrl":"https://doi.org/10.1016/j.coche.2023.100989","url":null,"abstract":"<div><p>Balancing the accuracy and efficiency is critical when employing the discrete particle method to simulate particle-fluid systems in industrial reactors. This article systematically reviews the methods for accelerating discrete particle simulation, including the coarse-graining (CG) methods and the multiscale coupling methods, and pinpoints current challenges and difficulties in each category. In this work, the CG methods are classified into the CG Computational Fluid Dynamics (CFD)-DEM (computational fluid dynamics-discrete element method) and the multiphase particle-in-cell method according to their treatment of interparticle collisions, and the multiscale coupling methods are summarized based on spatial and temporal coupling. Despite their preliminary application in simulating industrial reactors, these methods still face challenges related to accuracy and applicability. Recently, machine learning-based simulations have gained great attention and may offer new insights into the acceleration of discrete particle simulation. We hope this article can assist researchers in comprehending the development of accelerating simulation techniques and encourage the exploration of novel models in this field.</p></div>","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"43 ","pages":"Article 100989"},"PeriodicalIF":6.6,"publicationDate":"2023-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138472098","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}
Xiaoping Guan , Jinhao Bai , Jingchang Zhang , Ning Yang
{"title":"Multiphase flow in PEM water electrolyzers: a mini-review","authors":"Xiaoping Guan , Jinhao Bai , Jingchang Zhang , Ning Yang","doi":"10.1016/j.coche.2023.100988","DOIUrl":"https://doi.org/10.1016/j.coche.2023.100988","url":null,"abstract":"<div><p>In comparison to alternative water electrolysis technologies, polymer electrolyte membrane water electrolysis (PEMWE) has several advantages, such as high-voltage efficiency, pure gas production, short response time, and the capability to operate under high pressure and current density. A thorough comprehension of the multiphase flow characteristics within the porous transport layer (PTL) and flow channels is vital to enhance the efficiency of PEMWE. This paper presents an overview of current knowledge on multiphase flow in PEMWE and relevant modeling methods, highlighting the significance of regulating the microstructure of PTL and distinguishing the effects of multiphase flow in the flow channel from those in PTL. Moreover, to simulate PEMWE accurately, it is crucial to consider comprehensive physical and electrochemical processes and develop dependable closure models.</p></div>","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"43 ","pages":"Article 100988"},"PeriodicalIF":6.6,"publicationDate":"2023-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138355484","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}
Natasha J Chrisandina , Shivam Vedant , Eleftherios Iakovou , Efstratios N Pistikopoulos , Mahmoud M El-Halwagi
{"title":"Metrics and methods for resilience-aware design of process systems: advances and challenges","authors":"Natasha J Chrisandina , Shivam Vedant , Eleftherios Iakovou , Efstratios N Pistikopoulos , Mahmoud M El-Halwagi","doi":"10.1016/j.coche.2023.100984","DOIUrl":"https://doi.org/10.1016/j.coche.2023.100984","url":null,"abstract":"<div><p>To address potential disruptions that arise from internal and external sources, chemical processes need to be designed with the capacity to withstand and recover from disturbances — often referred to as resilience. To integrate resilience capabilities into process design and operations, it is imperative to be cognizant of contributing factors and develop, determine, and incorporate quantitative resilience performance indicators. This paper provides a brief review of recent progress in conceptual frameworks and quantitative metrics for analyzing and designing resilience-aware process systems. Furthermore, key research opportunities in the field of process system resilience, namely the challenges in integrating resilience throughout the life cycle and across the spatiotemporal scales of a process system, are discussed.</p></div>","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"43 ","pages":"Article 100984"},"PeriodicalIF":6.6,"publicationDate":"2023-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138355485","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}
Ya-Nan Yang, Jie Jin, Li-Tao Zhu, Yin-Ning Zhou, Zheng-Hong Luo
{"title":"Runaway criteria for predicting the thermal behavior of chemical reactors","authors":"Ya-Nan Yang, Jie Jin, Li-Tao Zhu, Yin-Ning Zhou, Zheng-Hong Luo","doi":"10.1016/j.coche.2023.100986","DOIUrl":"https://doi.org/10.1016/j.coche.2023.100986","url":null,"abstract":"<div><p>Chemical accidents resulting from thermal runaway of chemical reactors can have severe consequences, including catastrophic damages to the public, society, property, and environment. Therefore, it is crucial to develop a methodology that can predict the safety status of reactors and eliminate the potential risk of thermal runaway timely. To this end, various thermal runaway criteria have been established to assess the safety status of reactors over the past decades. This opinion article provides a short review of classic criteria applied to distinguish between runaway and nonrunaway states of reactors. Particularly, the significance of divergence criterion in the field of thermal runaway criteria is emphasized. In addition, to illustrate the general application procedures of the divergence criterion, examples of its utilization in three research domains, including process safety assessment, process parameter optimization, and process monitoring and control, are given. In summary, the remaining challenges and future directions in the development of thermal runaway criteria, especially the divergence criterion, are discussed.</p></div>","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"43 ","pages":"Article 100986"},"PeriodicalIF":6.6,"publicationDate":"2023-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138355486","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}
Edirisooriya Mudiyanselage Nimanthi Thiloka Edirisooriya , Huiyao Wang , Sankha Banerjee , Karl Longley , William Wright , Walter Mizuno , Pei Xu
{"title":"Economic feasibility of developing alternative water supplies for agricultural irrigation","authors":"Edirisooriya Mudiyanselage Nimanthi Thiloka Edirisooriya , Huiyao Wang , Sankha Banerjee , Karl Longley , William Wright , Walter Mizuno , Pei Xu","doi":"10.1016/j.coche.2023.100987","DOIUrl":"https://doi.org/10.1016/j.coche.2023.100987","url":null,"abstract":"<div><p>Alternative water sources can be applied to water-stressed agricultural sites to satisfy the increasing water demand. The increased costs associated with the treatment of impaired water, distribution/conveyance/storage, and waste management to meet water quality requirements and regulations are the challenges in developing an alternative water-based irrigation system. This study evaluates the economic feasibility of developing nontraditional water for agriculture and identifies strategies to address the challenges by increasing affordability. In the Southwest United States, reuse of filtered disinfected municipal wastewater offers the most cost-effective option followed by desalinated brackish water, treated produced water, and seawater. High costs, energy demand, concentrate disposal, and soil salinity management are the primary challenges in using alternative water for irrigation. Economic feasibility can be enhanced by implementing autonomous, easy-to-operate, renewable energy-powered, decentralized desalination systems. The affordability of developing alternative water for irrigation will increase with reduced treatment and waste disposal costs, depletion of conventional irrigation water supplies, and droughts.</p></div>","PeriodicalId":292,"journal":{"name":"Current Opinion in Chemical Engineering","volume":"43 ","pages":"Article 100987"},"PeriodicalIF":6.6,"publicationDate":"2023-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138430305","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}