Pub Date : 2025-02-21DOI: 10.1016/j.pecs.2025.101221
Shuai Wang, Yansong Shen
Dense gas-solid reacting flow involves multiphase flow, heat and mass transfer, and chemical reactions. The computational fluid dynamics-discrete element method (CFD-DEM) has emerged as a promising tool for investigating and optimizing dense gas-solid reacting systems at the particle scale. Despite the rapid advancement of CFD-DEM and its successful application to various chemical engineering processes, there is still a lack of a comprehensive review of the theory and applications of CFD-DEM modelling of dense gas-solid reacting flow. This article aims to bridge this gap by providing a systematic review of recent progress in the development of CFD-DEM models and their applications to dense gas-solid reacting systems. This article begins by providing a comprehensive review of sub-models used to describe flow dynamics and thermochemical conversion in dense gas-solid reacting systems. The numerical algorithms and implementations, ranging from flow to heat and mass transfer, as well as speed-up methods, are examined in detail. The focus then shifts to the recent advancements of CFD-DEM applications in chemical engineering processes related to dense gas-solid reacting systems. Specific areas of interest include the thermochemical conversion of biomass and coal, blast furnace ironmaking, chemical looping combustion, solid waste incineration, lime shaft kiln calcination, and more. Furthermore, the challenges associated with effectively and efficiently modelling dense gas-solid reacting flow, particularly about the multi-physics and multi-scale characteristics in both time and space, are thoroughly assessed. By addressing these challenges, this review is expected to foster further progress in the field and enhance our understanding and control of dense gas-solid reacting systems in various applications.
{"title":"CFD-DEM modelling of dense gas-solid reacting flow: Recent advances and challenges","authors":"Shuai Wang, Yansong Shen","doi":"10.1016/j.pecs.2025.101221","DOIUrl":"10.1016/j.pecs.2025.101221","url":null,"abstract":"<div><div>Dense gas-solid reacting flow involves multiphase flow, heat and mass transfer, and chemical reactions. The computational fluid dynamics-discrete element method (CFD-DEM) has emerged as a promising tool for investigating and optimizing dense gas-solid reacting systems at the particle scale. Despite the rapid advancement of CFD-DEM and its successful application to various chemical engineering processes, there is still a lack of a comprehensive review of the theory and applications of CFD-DEM modelling of dense gas-solid reacting flow. This article aims to bridge this gap by providing a systematic review of recent progress in the development of CFD-DEM models and their applications to dense gas-solid reacting systems. This article begins by providing a comprehensive review of sub-models used to describe flow dynamics and thermochemical conversion in dense gas-solid reacting systems. The numerical algorithms and implementations, ranging from flow to heat and mass transfer, as well as speed-up methods, are examined in detail. The focus then shifts to the recent advancements of CFD-DEM applications in chemical engineering processes related to dense gas-solid reacting systems. Specific areas of interest include the thermochemical conversion of biomass and coal, blast furnace ironmaking, chemical looping combustion, solid waste incineration, lime shaft kiln calcination, and more. Furthermore, the challenges associated with effectively and efficiently modelling dense gas-solid reacting flow, particularly about the multi-physics and multi-scale characteristics in both time and space, are thoroughly assessed. By addressing these challenges, this review is expected to foster further progress in the field and enhance our understanding and control of dense gas-solid reacting systems in various applications.</div></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"109 ","pages":"Article 101221"},"PeriodicalIF":32.0,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143471564","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The flash point (FP) behavior of binary ignitable mixtures, which are the simplest form of mixtures and fundamental building blocks, is essential for understanding multicomponent mixture behavior. This knowledge plays a vital role in process and chemical safety as well as in fuel design. In the present review, the FP of 245 independent binary ignitable mixtures, composed of 102 individual pure compounds derived from 69 published articles, was investigated. The mixtures based on their chemical class were categorized. Investigations on their ideal or extreme FP behaviors revealed that certain combinations have a higher potential for demonstrating extreme FP behaviors such as alcohol + aromatic hydrocarbon, alcohol + ester, alcohol + alkane, aromatic hydrocarbon + organic acid, alcohol + organic acid, phenol + alcohol, phenol + ketone, and phenol + pyridine. It was found that the occurrence of extreme FP behaviors is not only related to the chemical class but also to the molecular structure, the non-ideality of binary mixture, and the temperature gap between FP values of the pure constituents in each binary blend. These findings can be utilized to enhance the safety level of processes or operations involving these binary mixtures. Furthermore, this information can be valuable in fuel design for specific purposes and improve combustion, thanks to a comprehensive knowledge regarding the FP tendencies of each binary category and the potential for extreme FP behaviors.
{"title":"A comprehensive review on flash point behavior of binary ignitable mixtures: Trends, influencing factors, safety and fuel design implications, and future directions","authors":"Kazem Lakzian , Horng-Jang Liaw , Esmail Lakzian , Vincent Gerbaud","doi":"10.1016/j.pecs.2025.101222","DOIUrl":"10.1016/j.pecs.2025.101222","url":null,"abstract":"<div><div>The flash point (FP) behavior of binary ignitable mixtures, which are the simplest form of mixtures and fundamental building blocks, is essential for understanding multicomponent mixture behavior. This knowledge plays a vital role in process and chemical safety as well as in fuel design. In the present review, the FP of 245 independent binary ignitable mixtures, composed of 102 individual pure compounds derived from 69 published articles, was investigated. The mixtures based on their chemical class were categorized. Investigations on their ideal or extreme FP behaviors revealed that certain combinations have a higher potential for demonstrating extreme FP behaviors such as alcohol + aromatic hydrocarbon, alcohol + ester, alcohol + alkane, aromatic hydrocarbon + organic acid, alcohol + organic acid, phenol + alcohol, phenol + ketone, and phenol + pyridine. It was found that the occurrence of extreme FP behaviors is not only related to the chemical class but also to the molecular structure, the non-ideality of binary mixture, and the temperature gap between FP values of the pure constituents in each binary blend. These findings can be utilized to enhance the safety level of processes or operations involving these binary mixtures. Furthermore, this information can be valuable in fuel design for specific purposes and improve combustion, thanks to a comprehensive knowledge regarding the FP tendencies of each binary category and the potential for extreme FP behaviors.</div></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"108 ","pages":"Article 101222"},"PeriodicalIF":32.0,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143141062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-20DOI: 10.1016/j.pecs.2025.101217
Lei Zhou , Xiaojun Zhang , Kai H. Luo , Haiqiao Wei
<div><div>End-gas autoignition, especially with detonation development in a confined space, is a complex physical phenomenon, including premixed flame dynamics, fluid dynamics, autoignition chemistry etc., which is generally considered as the origin of knock and super-knock in internal combustion (IC) engines. Furthermore, the mechanism for detonation initiation is also related to fire safety and industrial disasters. Thus, this review focuses on the recent progress made in the fundamental understanding of the mechanisms of end-gas autoignition phenomena along with detonation combustion in confined spaces through theoretical analyses, optical diagnostics, and high-resolution numerical simulations, with emphasis on the effects of crucial physicochemical factors on the two stages of end-gas autoignition, namely autoignition occurrence and autoignition propagation. Firstly, two basic theories, namely Livengood–Wu (L–W) integral and the reactivity gradient theory, which provide theoretical foundations for understanding autoignition occurrence and autoignition propagation, respectively, are demonstrated. Specially, applications and limitations of L-W integral and the extension of Bradley's diagram to multi-dimensional conditions closer to actual circumstances are elaborated. Then, a comprehensive investigation of several pivotal physicochemical factors involved in end-gas autoignition and detonation development in confined spaces, are conducted, including flame propagation, pressure wave, inhomogeneity, turbulence, chemical reactivity and thermodynamic conditions. The results indicate that, three essential elements are included in end-gas autoignition, namely flame, pressure wave, and autoignition. The flame-pressure interaction induced end-gas autoignition and detonation can be divided into three processes: I-reactivity increase, II-critical and sensitive state, and III-coupling and detonation. The first two processes account for autoignition occurrence and the third accounts for autoignition propagation. As to autoignition occurrence, increasing turbulence flame speed can inhibit end-gas autoignition under weak pressure wave conditions, whereas it can promote end-gas autoignition under strong pressure wave conditions. As to autoignition propagation, various combustion modes can originate from a reactivity gradient induced by temperature, composition, additive, as well as a cold spot within negative temperature coefficient (NTC) region, while the existence of low-temperature chemistry (LTC) and multi-stage ignition complicates autoignition propagation. The results further indicate that an inhomogeneous field with a small characteristic length scale, and an inhomogeneous field with a large characteristic length scale but coupled with the turbulence with a small characteristic length scale and a sufficiently large turbulent velocity fluctuation, can both weaken detonation propensity. Furthermore, the fuel type, diluent gas, and thermodynamic conditions
{"title":"End-gas autoignition and detonation in confined space","authors":"Lei Zhou , Xiaojun Zhang , Kai H. Luo , Haiqiao Wei","doi":"10.1016/j.pecs.2025.101217","DOIUrl":"10.1016/j.pecs.2025.101217","url":null,"abstract":"<div><div>End-gas autoignition, especially with detonation development in a confined space, is a complex physical phenomenon, including premixed flame dynamics, fluid dynamics, autoignition chemistry etc., which is generally considered as the origin of knock and super-knock in internal combustion (IC) engines. Furthermore, the mechanism for detonation initiation is also related to fire safety and industrial disasters. Thus, this review focuses on the recent progress made in the fundamental understanding of the mechanisms of end-gas autoignition phenomena along with detonation combustion in confined spaces through theoretical analyses, optical diagnostics, and high-resolution numerical simulations, with emphasis on the effects of crucial physicochemical factors on the two stages of end-gas autoignition, namely autoignition occurrence and autoignition propagation. Firstly, two basic theories, namely Livengood–Wu (L–W) integral and the reactivity gradient theory, which provide theoretical foundations for understanding autoignition occurrence and autoignition propagation, respectively, are demonstrated. Specially, applications and limitations of L-W integral and the extension of Bradley's diagram to multi-dimensional conditions closer to actual circumstances are elaborated. Then, a comprehensive investigation of several pivotal physicochemical factors involved in end-gas autoignition and detonation development in confined spaces, are conducted, including flame propagation, pressure wave, inhomogeneity, turbulence, chemical reactivity and thermodynamic conditions. The results indicate that, three essential elements are included in end-gas autoignition, namely flame, pressure wave, and autoignition. The flame-pressure interaction induced end-gas autoignition and detonation can be divided into three processes: I-reactivity increase, II-critical and sensitive state, and III-coupling and detonation. The first two processes account for autoignition occurrence and the third accounts for autoignition propagation. As to autoignition occurrence, increasing turbulence flame speed can inhibit end-gas autoignition under weak pressure wave conditions, whereas it can promote end-gas autoignition under strong pressure wave conditions. As to autoignition propagation, various combustion modes can originate from a reactivity gradient induced by temperature, composition, additive, as well as a cold spot within negative temperature coefficient (NTC) region, while the existence of low-temperature chemistry (LTC) and multi-stage ignition complicates autoignition propagation. The results further indicate that an inhomogeneous field with a small characteristic length scale, and an inhomogeneous field with a large characteristic length scale but coupled with the turbulence with a small characteristic length scale and a sufficiently large turbulent velocity fluctuation, can both weaken detonation propensity. Furthermore, the fuel type, diluent gas, and thermodynamic conditions","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"108 ","pages":"Article 101217"},"PeriodicalIF":32.0,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143141090","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-16DOI: 10.1016/j.pecs.2025.101219
Taewoo Lee , Dohee Kwon , Sangyoon Lee , Youkwan Kim , Jee Young Kim , Hocheol Song , Sungyup Jung , Jechan Lee , Yiu Fai Tsang , Ki-Hyun Kim , Eilhann E. Kwon
To mitigate the various socioeconomic/environmental consequences associated with plastic waste, it is crucial to adopt strategic measures aimed at source reduction. In this regard, the thermo-chemical approach is a promising technical option to realize this objective within the framework of the circular economy. Such approach involves transforming plastic waste into chemicals/fuels, which contributes to the build-up of a more sustainable and resource-efficient platform. Precise control over yield and selectivity towards target chemicals (monomers, light olefins, and benzene, toluene, ethylbenzene, and xylene isomers (BTEXs)) and fuels (transportation fuels and syngas) is achievable by manipulating operating parameters for the thermo-chemical platform despite the possibly marked influence of the waste composition on product distribution. This review aims to delineate a technically viable pathway of the thermo-chemical approach with the discussion on the physico-chemical properties and compositional characteristics of plastics, technical alternatives for their recycling, and the associated environmental risks (improper disposal practices including mismanagement, landfilling, and incineration). This review helps open a new path for the development of a strategic technical approach within thermo-chemical processing to integrate different facets of plastic waste recycling. Thus, it will contribute to the realization of a closed-loop circular economy within the plastic value chain by focusing on thermo-chemical recycling of plastic waste.
{"title":"Recovery of chemicals and energy through thermo-chemical processing of plastic waste","authors":"Taewoo Lee , Dohee Kwon , Sangyoon Lee , Youkwan Kim , Jee Young Kim , Hocheol Song , Sungyup Jung , Jechan Lee , Yiu Fai Tsang , Ki-Hyun Kim , Eilhann E. Kwon","doi":"10.1016/j.pecs.2025.101219","DOIUrl":"10.1016/j.pecs.2025.101219","url":null,"abstract":"<div><div>To mitigate the various socioeconomic/environmental consequences associated with plastic waste, it is crucial to adopt strategic measures aimed at source reduction. In this regard, the thermo-chemical approach is a promising technical option to realize this objective within the framework of the circular economy. Such approach involves transforming plastic waste into chemicals/fuels, which contributes to the build-up of a more sustainable and resource-efficient platform. Precise control over yield and selectivity towards target chemicals (monomers, light olefins, and benzene, toluene, ethylbenzene, and xylene isomers (BTEXs)) and fuels (transportation fuels and syngas) is achievable by manipulating operating parameters for the thermo-chemical platform despite the possibly marked influence of the waste composition on product distribution. This review aims to delineate a technically viable pathway of the thermo-chemical approach with the discussion on the physico-chemical properties and compositional characteristics of plastics, technical alternatives for their recycling, and the associated environmental risks (improper disposal practices including mismanagement, landfilling, and incineration). This review helps open a new path for the development of a strategic technical approach within thermo-chemical processing to integrate different facets of plastic waste recycling. Thus, it will contribute to the realization of a closed-loop circular economy within the plastic value chain by focusing on thermo-chemical recycling of plastic waste.</div></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"108 ","pages":"Article 101219"},"PeriodicalIF":32.0,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143097933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-16DOI: 10.1016/j.pecs.2025.101220
Linhao Fan , Jiaqi Wang , Daniela Fernanda Ruiz Diaz , Lincai Li , Yun Wang , Kui Jiao
Catalyst layers (CLs) are a key component of proton exchange membrane (PEM) fuel cells, where electrochemical reactions occur. The future development of catalysts, catalyst supports, ionomer electrolytes, and CL architectures, along with their preparation, is of great importance for achieving high-performance and low-cost PEM fuel cells. Developing novel CLs involves complex multi-parameter optimization, posing significant challenges for time-consuming experiments. Due to CL's nanoscale structures, molecular dynamics (MD) simulation is an appropriate method to investigate transport and structural characteristics in CLs, playing an crucial role in CL development. This review aims at the fundamentals of MD simulations, overview of MD simulations in CL applications, latest developments of catalysts, catalyst support, ionomer materials, CL architectures, and roles of MD in CL development, as well as associated challenges and prospects. This review is invaluable for guiding researchers in understanding the mechanisms of transport and structural evolution mechanisms in CLs and developing novel CLs through MD modeling.
{"title":"Molecular dynamics modeling in catalyst layer development for PEM fuel cell","authors":"Linhao Fan , Jiaqi Wang , Daniela Fernanda Ruiz Diaz , Lincai Li , Yun Wang , Kui Jiao","doi":"10.1016/j.pecs.2025.101220","DOIUrl":"10.1016/j.pecs.2025.101220","url":null,"abstract":"<div><div>Catalyst layers (CLs) are a key component of proton exchange membrane (PEM) fuel cells, where electrochemical reactions occur. The future development of catalysts, catalyst supports, ionomer electrolytes, and CL architectures, along with their preparation, is of great importance for achieving high-performance and low-cost PEM fuel cells. Developing novel CLs involves complex multi-parameter optimization, posing significant challenges for time-consuming experiments. Due to CL's nanoscale structures, molecular dynamics (MD) simulation is an appropriate method to investigate transport and structural characteristics in CLs, playing an crucial role in CL development. This review aims at the fundamentals of MD simulations, overview of MD simulations in CL applications, latest developments of catalysts, catalyst support, ionomer materials, CL architectures, and roles of MD in CL development, as well as associated challenges and prospects. This review is invaluable for guiding researchers in understanding the mechanisms of transport and structural evolution mechanisms in CLs and developing novel CLs through MD modeling.</div></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"108 ","pages":"Article 101220"},"PeriodicalIF":32.0,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143097630","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-16DOI: 10.1016/j.pecs.2025.101209
Dongxu Ouyang , Yi-Hong Chung , Jialong Liu , Jinlong Bai , Yuxin Zhou , Shichen Chen , Zhirong Wang , Chi-Min Shu
Thermal runaway incidents involving lithium-ion batteries (LIBs) occur frequently and pose a considerable safety risk. This comprehensive review explores the characteristics and mechanisms of thermal runaway in LIBs as well as evaluation methods and possible countermeasures. First, the characteristics of, factors influencing, and mechanisms underlying thermal runaway in LIBs are examined in detail. Second, thermal runaway propagation is explored. The characteristics and formation mechanisms of the products of thermal runaway such as flames, gases, and solids are also explored. The thermal hazards associated with toxic products, high temperature, smoke, pressure shocks, combustion, and explosions must be appropriately prevented. Therefore, multiparameter evaluation methods for assessing the risk of thermal runaway in LIBs are discussed. Finally, this review details various countermeasures for controlling or preventing thermal runaway in LIBs. Overall, although inherently safe LIBs can be developed, suitable warning systems, thermal runaway suppression materials, and fire-extinguishing systems are valuable for thermal runaway management.
{"title":"Characteristics and mechanisms of as well as evaluation methods and countermeasures for thermal runaway propagation in lithium-ion batteries","authors":"Dongxu Ouyang , Yi-Hong Chung , Jialong Liu , Jinlong Bai , Yuxin Zhou , Shichen Chen , Zhirong Wang , Chi-Min Shu","doi":"10.1016/j.pecs.2025.101209","DOIUrl":"10.1016/j.pecs.2025.101209","url":null,"abstract":"<div><div>Thermal runaway incidents involving lithium-ion batteries (LIBs) occur frequently and pose a considerable safety risk. This comprehensive review explores the characteristics and mechanisms of thermal runaway in LIBs as well as evaluation methods and possible countermeasures. First, the characteristics of, factors influencing, and mechanisms underlying thermal runaway in LIBs are examined in detail. Second, thermal runaway propagation is explored. The characteristics and formation mechanisms of the products of thermal runaway such as flames, gases, and solids are also explored. The thermal hazards associated with toxic products, high temperature, smoke, pressure shocks, combustion, and explosions must be appropriately prevented. Therefore, multiparameter evaluation methods for assessing the risk of thermal runaway in LIBs are discussed. Finally, this review details various countermeasures for controlling or preventing thermal runaway in LIBs. Overall, although inherently safe LIBs can be developed, suitable warning systems, thermal runaway suppression materials, and fire-extinguishing systems are valuable for thermal runaway management.</div></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"108 ","pages":"Article 101209"},"PeriodicalIF":32.0,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143141063","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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 : 2024-12-16DOI: 10.1016/j.pecs.2024.101202
Jennifer X. Wen , Ethan S. Hecht , Remy Mevel
Hydrogen is a key pillar in the global Net Zero strategy. Rapid scaling up of hydrogen production, transport, distribution and utilization is expected. This entails that hydrogen, which is traditionally an industrial gas, will come into proximity of populated urban areas and in some situations handled by the untrained public. To realize all their benefits, hydrogen and its technologies must be safely developed and deployed. The specific properties of hydrogen involving wide flammability range, low ignition energy and fast flame speed implies that any accidental release of hydrogen can be easily ignited. Comparing with conventional fuels, combustion systems fueled by hydrogen are also more prone to flame instability and abnormal combustion. This paper aims to provide a comprehensive review about combustion research related to hydrogen safety. It starts with a brief introduction which includes some overview about risk analysis, codes and standards. The core content covers ignition, fire, explosions and deflagration to detonation transition (DDT). Considering that DDT leads to detonation, and that detonation may also be induced directly under special circumstances, the subject of detonation is also included for completeness. The review covers laboratory, medium and large-scale experiments, as well as theoretical analysis and numerical simulation results. While highlights are provided at the end of each section, the paper closes with some concluding remarks highlighting the achievements and key knowledge gaps.
{"title":"Recent advances in combustion science related to hydrogen safety","authors":"Jennifer X. Wen , Ethan S. Hecht , Remy Mevel","doi":"10.1016/j.pecs.2024.101202","DOIUrl":"10.1016/j.pecs.2024.101202","url":null,"abstract":"<div><div>Hydrogen is a key pillar in the global Net Zero strategy. Rapid scaling up of hydrogen production, transport, distribution and utilization is expected. This entails that hydrogen, which is traditionally an industrial gas, will come into proximity of populated urban areas and in some situations handled by the untrained public. To realize all their benefits, hydrogen and its technologies must be safely developed and deployed. The specific properties of hydrogen involving wide flammability range, low ignition energy and fast flame speed implies that any accidental release of hydrogen can be easily ignited. Comparing with conventional fuels, combustion systems fueled by hydrogen are also more prone to flame instability and abnormal combustion. This paper aims to provide a comprehensive review about combustion research related to hydrogen safety. It starts with a brief introduction which includes some overview about risk analysis, codes and standards. The core content covers ignition, fire, explosions and deflagration to detonation transition (DDT). Considering that DDT leads to detonation, and that detonation may also be induced directly under special circumstances, the subject of detonation is also included for completeness. The review covers laboratory, medium and large-scale experiments, as well as theoretical analysis and numerical simulation results. While highlights are provided at the end of each section, the paper closes with some concluding remarks highlighting the achievements and key knowledge gaps.</div></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"107 ","pages":"Article 101202"},"PeriodicalIF":32.0,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143172309","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-12-05DOI: 10.1016/j.pecs.2024.101201
Christos N. Markides , André Bardow , Michel De Paepe , Carlo De Servi , Joachim Groß , Andrew J. Haslam , Steven Lecompte , Athanasios I. Papadopoulos , Oyeniyi A. Oyewunmi , Panos Seferlis , Johannes Schilling , Patrick Linke , Hua Tian , Gequn Shu
Organic Rankine cycle (ORC) systems are a class of distributed power-generation systems that are suitable for the efficient conversion of low-to-medium temperature thermal energy to useful power. These versatile systems have significant potential to contribute in diverse ways to future clean and sustainable energy systems through, e.g., deployment for waste-heat recovery in industrial facilities, but also the utilisation of renewable-heat sources, thereby improving energy access and living standards, while reducing primary energy consumption and the associated emissions. The energetic and economic performance, but also environmental sustainability of ORC systems, all depend strongly on the working fluid employed, and therefore a significant effort has been made in recent years to select, but also to design novel working fluids for ORC systems. In this context, computer-aided molecular design (CAMD) techniques have emerged as highly promising approaches with which to explore the key role of working fluids, and present an opportunity, by focusing on the design of new eco-friendly fluids with low environmental footprints, to identify alternatives to traditional refrigerants with improved characteristics. In this review article, an overview of working-fluid and system optimisation methodologies that can be used for the design and operation of next-generation ORC systems is provided. With reference to wide-ranging applications from waste-heat recovery in industrial and automotive applications, to biomass, geothermal and solar-energy conversion and/or storage, this review represents a comprehensive, forward-looking exposition of the application of CAMD to the design of ORC technology.
{"title":"Working fluid and system optimisation of organic Rankine cycles via computer-aided molecular design: A review","authors":"Christos N. Markides , André Bardow , Michel De Paepe , Carlo De Servi , Joachim Groß , Andrew J. Haslam , Steven Lecompte , Athanasios I. Papadopoulos , Oyeniyi A. Oyewunmi , Panos Seferlis , Johannes Schilling , Patrick Linke , Hua Tian , Gequn Shu","doi":"10.1016/j.pecs.2024.101201","DOIUrl":"10.1016/j.pecs.2024.101201","url":null,"abstract":"<div><div>Organic Rankine cycle (ORC) systems are a class of distributed power-generation systems that are suitable for the efficient conversion of low-to-medium temperature thermal energy to useful power. These versatile systems have significant potential to contribute in diverse ways to future clean and sustainable energy systems through, <em>e.g.</em>, deployment for waste-heat recovery in industrial facilities, but also the utilisation of renewable-heat sources, thereby improving energy access and living standards, while reducing primary energy consumption and the associated emissions. The energetic and economic performance, but also environmental sustainability of ORC systems, all depend strongly on the working fluid employed, and therefore a significant effort has been made in recent years to select, but also to design novel working fluids for ORC systems. In this context, computer-aided molecular design (CAMD) techniques have emerged as highly promising approaches with which to explore the key role of working fluids, and present an opportunity, by focusing on the design of new eco-friendly fluids with low environmental footprints, to identify alternatives to traditional refrigerants with improved characteristics. In this review article, an overview of working-fluid and system optimisation methodologies that can be used for the design and operation of next-generation ORC systems is provided. With reference to wide-ranging applications from waste-heat recovery in industrial and automotive applications, to biomass, geothermal and solar-energy conversion and/or storage, this review represents a comprehensive, forward-looking exposition of the application of CAMD to the design of ORC technology.</div></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"107 ","pages":"Article 101201"},"PeriodicalIF":32.0,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143172308","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-06DOI: 10.1016/j.pecs.2024.101200
S. Posch , C. Gößnitzer , M. Lang , R. Novella , H. Steiner , A. Wimmer
The modeling of combustion or, to be exact, turbulent combustion using numerical simulation has become state-of-the-art in the process of developing internal combustion engines (ICE). Since the combustion regimes that occur fundamentally differ depending on the combustion concept used, several turbulent combustion models have been developed to meet the respective requirements. The selection of appropriate combustion models is crucial to accurately reflect the physical processes, specifically considering the mixing conditions and the effects of turbulence on the mean reaction rate. This review provides an overview of turbulent combustion models for use in ICE computational fluid dynamics. After a brief introduction to the basic aspects of ICE combustion simulation, the underlying governing equations and the required physical background are outlined. Next, the relevant turbulent combustion models for ICE application and their mathematical formulations are aggregated to enable the discussion of relevant model parameters and characteristics. A comprehensive review of application cases with respect to ICE technologies, namely spark ignition and compression ignition, is given. Furthermore, recent advances and future prospects in terms of the integration of future fuels, the enhancement of turbulent combustion models to meet future engine technologies and the use of machine learning techniques to advance turbulent combustion simulation in the context of ICE are discussed.
{"title":"Turbulent combustion modeling for internal combustion engine CFD: A review","authors":"S. Posch , C. Gößnitzer , M. Lang , R. Novella , H. Steiner , A. Wimmer","doi":"10.1016/j.pecs.2024.101200","DOIUrl":"10.1016/j.pecs.2024.101200","url":null,"abstract":"<div><div>The modeling of combustion or, to be exact, turbulent combustion using numerical simulation has become state-of-the-art in the process of developing internal combustion engines (ICE). Since the combustion regimes that occur fundamentally differ depending on the combustion concept used, several turbulent combustion models have been developed to meet the respective requirements. The selection of appropriate combustion models is crucial to accurately reflect the physical processes, specifically considering the mixing conditions and the effects of turbulence on the mean reaction rate. This review provides an overview of turbulent combustion models for use in ICE computational fluid dynamics. After a brief introduction to the basic aspects of ICE combustion simulation, the underlying governing equations and the required physical background are outlined. Next, the relevant turbulent combustion models for ICE application and their mathematical formulations are aggregated to enable the discussion of relevant model parameters and characteristics. A comprehensive review of application cases with respect to ICE technologies, namely spark ignition and compression ignition, is given. Furthermore, recent advances and future prospects in terms of the integration of future fuels, the enhancement of turbulent combustion models to meet future engine technologies and the use of machine learning techniques to advance turbulent combustion simulation in the context of ICE are discussed.</div></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"106 ","pages":"Article 101200"},"PeriodicalIF":32.0,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142592771","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-18DOI: 10.1016/j.pecs.2024.101199
Tina Kegl , Eloísa Torres Jiménez , Breda Kegl , Anita Kovač Kralj , Marko Kegl
Anaerobic digestion (AD) is an important technology that can be engaged to produce renewable energy and valuable products from organic waste while reducing the net greenhouse gas emissions. Due to the AD process complexity, further development of AD technology goes hand in hand with the advancement of underlying mathematical models and optimization techniques. This paper presents a comprehensive and critical review of current AD process modeling and optimization techniques as well as various aspects of further processing of AD products. The most important mechanistically inspired, kinetic, and phenomenological AD models and the most frequently used deterministic and stochastic methods for AD process optimization are addressed. The foundations, properties, and features of these models and methods are highlighted, discussed, and compared with respect to advantages, disadvantages, and various performance metrics; the models are also ranked with respect to adequately introduced criteria. Since AD process optimization affects heavily the required treatment and utilization of AD products, biogas and digestate utilization in the production of renewable energy and other valuable products is also addressed. Furthermore, special attention is devoted to the challenges and future research needs related to AD modeling and optimization, such are modeling issues related to foaming and microbial activities, AD model parameters calibration, CFD simulation challenges, availability of experimental data, and optimization of the AD process with respect to further biogas and digestate utilizations. As current research results indicate, further progress in these areas could notably improve AD modeling robustness and accuracy as well as AD optimization performance.
{"title":"Modeling and optimization of anaerobic digestion technology: Current status and future outlook","authors":"Tina Kegl , Eloísa Torres Jiménez , Breda Kegl , Anita Kovač Kralj , Marko Kegl","doi":"10.1016/j.pecs.2024.101199","DOIUrl":"10.1016/j.pecs.2024.101199","url":null,"abstract":"<div><div>Anaerobic digestion (AD) is an important technology that can be engaged to produce renewable energy and valuable products from organic waste while reducing the net greenhouse gas emissions. Due to the AD process complexity, further development of AD technology goes hand in hand with the advancement of underlying mathematical models and optimization techniques. This paper presents a comprehensive and critical review of current AD process modeling and optimization techniques as well as various aspects of further processing of AD products. The most important mechanistically inspired, kinetic, and phenomenological AD models and the most frequently used deterministic and stochastic methods for AD process optimization are addressed. The foundations, properties, and features of these models and methods are highlighted, discussed, and compared with respect to advantages, disadvantages, and various performance metrics; the models are also ranked with respect to adequately introduced criteria. Since AD process optimization affects heavily the required treatment and utilization of AD products, biogas and digestate utilization in the production of renewable energy and other valuable products is also addressed. Furthermore, special attention is devoted to the challenges and future research needs related to AD modeling and optimization, such are modeling issues related to foaming and microbial activities, AD model parameters calibration, CFD simulation challenges, availability of experimental data, and optimization of the AD process with respect to further biogas and digestate utilizations. As current research results indicate, further progress in these areas could notably improve AD modeling robustness and accuracy as well as AD optimization performance.</div></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"106 ","pages":"Article 101199"},"PeriodicalIF":32.0,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142446969","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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