首页 > 最新文献

Progress in Energy and Combustion Science最新文献

英文 中文
Supersonic separation towards sustainable gas removal and carbon capture 超音速分离实现可持续气体清除和碳捕获
IF 29.5 1区 工程技术 Q1 ENERGY & FUELS Pub Date : 2024-05-20 DOI: 10.1016/j.pecs.2024.101158
Esmail Lakzian , Shima Yazdani , Fahime Salmani , Omid Mahian , Heuy Dong Kim , Mohammad Ghalambaz , Hongbing Ding , Yan Yang , Bo Li , Chuang Wen

Carbon capture and storage is recognized as one of the most promising solutions to mitigate climate change. Compared to conventional separation technologies, supersonic separation is considered a new generation of technology for gas separation and carbon capture thanks to its advantages of cleaning and efficient processes which are achieved using energy conversion in supersonic flows. The supersonic separation works on two principles which both occur in supersonic flows: the energy conversion to generate microdroplets and supersonic swirling flows to remove the generated droplets. This review seeks to offer a detailed examination of the cutting-edge technology for gas separation and carbon dioxide removal in the new-generation supersonic separation technology, which plays a role in carbon capture and storage. The evaluation discusses the design, performance, financial feasibility, and practical uses of supersonic separators, emphasizing the most recent progress in the industry. Theoretical analysis, experiments, and numerical simulations are reviewed to examine in detail the advances in the nucleation and condensation characteristics and the mechanisms of supersonic separation, as well as new applications of this technology including the liquefaction of natural gas. We also provide the perspective of the challenges and opportunities for further development of supersonic separation. This survey contributes to an improved understanding of sustainable gas removal and carbon capture by using the new-generation supersonic separation technology to mitigate climate change.

碳捕集与封存被认为是减缓气候变化最有前途的解决方案之一。与传统分离技术相比,超音速分离技术因其利用超音速流中的能量转换实现清洁和高效工艺的优势,被认为是新一代气体分离和碳捕集技术。超音速分离基于两个原理,这两个原理都发生在超音速流中:能量转换产生微液滴,超音速漩涡流去除产生的液滴。本综述旨在详细介绍新一代超音速分离技术中气体分离和二氧化碳去除的尖端技术,该技术在碳捕集与封存中发挥着重要作用。评估讨论了超音速分离器的设计、性能、经济可行性和实际用途,强调了该行业的最新进展。我们回顾了理论分析、实验和数值模拟,详细研究了超音速分离的成核和凝结特性及机制方面的进展,以及该技术的新应用,包括天然气的液化。我们还从另一个角度探讨了超音速分离技术进一步发展所面临的挑战和机遇。这项研究有助于人们更好地理解利用新一代超音速分离技术进行可持续气体脱除和碳捕获以减缓气候变化的问题。
{"title":"Supersonic separation towards sustainable gas removal and carbon capture","authors":"Esmail Lakzian ,&nbsp;Shima Yazdani ,&nbsp;Fahime Salmani ,&nbsp;Omid Mahian ,&nbsp;Heuy Dong Kim ,&nbsp;Mohammad Ghalambaz ,&nbsp;Hongbing Ding ,&nbsp;Yan Yang ,&nbsp;Bo Li ,&nbsp;Chuang Wen","doi":"10.1016/j.pecs.2024.101158","DOIUrl":"https://doi.org/10.1016/j.pecs.2024.101158","url":null,"abstract":"<div><p>Carbon capture and storage is recognized as one of the most promising solutions to mitigate climate change. Compared to conventional separation technologies, supersonic separation is considered a new generation of technology for gas separation and carbon capture thanks to its advantages of cleaning and efficient processes which are achieved using energy conversion in supersonic flows. The supersonic separation works on two principles which both occur in supersonic flows: the energy conversion to generate microdroplets and supersonic swirling flows to remove the generated droplets. This review seeks to offer a detailed examination of the cutting-edge technology for gas separation and carbon dioxide removal in the new-generation supersonic separation technology, which plays a role in carbon capture and storage. The evaluation discusses the design, performance, financial feasibility, and practical uses of supersonic separators, emphasizing the most recent progress in the industry. Theoretical analysis, experiments, and numerical simulations are reviewed to examine in detail the advances in the nucleation and condensation characteristics and the mechanisms of supersonic separation, as well as new applications of this technology including the liquefaction of natural gas. We also provide the perspective of the challenges and opportunities for further development of supersonic separation. This survey contributes to an improved understanding of sustainable gas removal and carbon capture by using the new-generation supersonic separation technology to mitigate climate change.</p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"103 ","pages":"Article 101158"},"PeriodicalIF":29.5,"publicationDate":"2024-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0360128524000169/pdfft?md5=b7fb11fd80a21a2c86b9aef34b4760d5&pid=1-s2.0-S0360128524000169-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141073257","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}
引用次数: 0
Toward mobility of solid oxide Fuel cells 实现固体氧化物燃料电池的流动性
IF 29.5 1区 工程技术 Q1 ENERGY & FUELS Pub Date : 2024-02-14 DOI: 10.1016/j.pecs.2023.101141
Yuqing Wang , Jixin Shi , Xin Gu , Olaf Deutschmann , Yixiang Shi , Ningsheng Cai

Solid oxide fuel cells (SOFCs) have witnessed significant advancements in recent years, emerging as potential alternatives to low-temperature fuel cells for mobile applications owing to their wide fuel flexibility and high efficiency. This paper offers a comprehensive assessment of the progress achieved thus far and the challenges faced in transitioning from stationary to mobility sectors. Three pivotal aspects are highlighted across different levels: enhancing fuel tolerance and flexibility at the anode level, achieving rapid start-up at the cell level, and realizing compact integration at the stack level. This review can lay a theoretical foundation for the development of SOFC systems tailored to unique requirements, such as high power density and rapid start-up, crucial for mobile applications. This review will facilitate commercial breakthroughs and advances in the mobility of SOFCs, which holds substantial strategic importance.

近年来,固体氧化物燃料电池(SOFC)取得了长足的进步,由于其广泛的燃料灵活性和高效率,已成为移动应用中低温燃料电池的潜在替代品。本文全面评估了迄今为止所取得的进展以及从固定领域向移动领域过渡所面临的挑战。本文强调了不同层面的三个关键方面:在阳极层面提高燃料的耐受性和灵活性,在电池层面实现快速启动,以及在堆栈层面实现紧凑集成。本综述可为 SOFC 系统的开发奠定理论基础,以满足独特的要求,如对移动应用至关重要的高功率密度和快速启动。本综述将促进 SOFCs 在移动性方面的商业突破和进步,这具有重大的战略意义。
{"title":"Toward mobility of solid oxide Fuel cells","authors":"Yuqing Wang ,&nbsp;Jixin Shi ,&nbsp;Xin Gu ,&nbsp;Olaf Deutschmann ,&nbsp;Yixiang Shi ,&nbsp;Ningsheng Cai","doi":"10.1016/j.pecs.2023.101141","DOIUrl":"https://doi.org/10.1016/j.pecs.2023.101141","url":null,"abstract":"<div><p>Solid oxide fuel cells (SOFCs) have witnessed significant advancements in recent years, emerging as potential alternatives to low-temperature fuel cells for mobile applications owing to their wide fuel flexibility and high efficiency. This paper offers a comprehensive assessment of the progress achieved thus far and the challenges faced in transitioning from stationary to mobility sectors. Three pivotal aspects are highlighted across different levels: enhancing fuel tolerance and flexibility at the anode level, achieving rapid start-up at the cell level, and realizing compact integration at the stack level. This review can lay a theoretical foundation for the development of SOFC systems tailored to unique requirements, such as high power density and rapid start-up, crucial for mobile applications. This review will facilitate commercial breakthroughs and advances in the mobility of SOFCs, which holds substantial strategic importance.</p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"102 ","pages":"Article 101141"},"PeriodicalIF":29.5,"publicationDate":"2024-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139732448","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}
引用次数: 0
Particle-based high-temperature thermochemical energy storage reactors 基于粒子的高温热化学储能反应堆
IF 29.5 1区 工程技术 Q1 ENERGY & FUELS Pub Date : 2024-02-08 DOI: 10.1016/j.pecs.2024.101143
Jian Zhao , David Korba , Ashreet Mishra , James Klausner , Kelvin Randhir , Nick AuYeung , Like Li

Solar and other renewable energy driven gas-solid thermochemical energy storage (TCES) technology is a promising solution for the next generation energy storage systems due to its high operating temperature, efficient energy conversion, ultra-long storage duration, and potential high energy density. Experimental and theoretical studies suggest that the respective gravimetric and volumetric TCES energy storage densities vary from 200 to 3000 kJ kg−1 and 1–3 GJ m−3. Solar radiation or heat generated from electric furnaces powered by renewable electricity can be stored in the form of chemical energy through endothermic reactions, while the stored chemical energy can be converted to thermal energy via an exothermic reaction when needed. The design of highly effective reactors requires a deep understanding of materials, thermodynamics, chemical kinetics, and transport phenomena. At time of writing, TCES reactors are yet to be deployed at commercially relevant scales, leaving a substantial gap between development efforts and commercial feasibility. Therefore, this review aims to examine the state-of-the-art design and performance of particle-based TCES reactors with different reactive materials. Fundamentals related to TCES reactive materials, reaction conditions, thermodynamics and kinetics, and transport phenomena are reviewed in detail to provide a comprehensive understanding of the reactor design and operation. Five major types of TCES reactors have been comprehensively reviewed and compared, including fixed, moving, rotary, fluidized, and entrained bed reactors. Most reported prototype reactors in the literature operate at lab scale with thermal inputs below 40 kW, and scaled TCES reactors (e.g., at megawatt level) are yet to be demonstrated. The nominal reactor operating temperatures range from 300 to 1500 °C, depending on the selected chemistry, reactive material, and heat sources. To evaluate their designs, the reactors are assessed in aspects of performance, cost, and durability. Discrepancies in performance indicators of energy storage density, extent of reaction, and various energy efficiencies are highlighted. The scale-up of reactors and power block integration, which hold the key to the successful commercialization of TCES systems, are critically analyzed. Advanced materials (both reactive materials and ceramic reactor housing materials), effective particle flow control, advanced modeling tools, and novel system design may bring significant improvement to the energy efficiency, storage density and cost competitiveness of particle-based TCES reactors.

太阳能和其他可再生能源驱动的气固热化学储能(TCES)技术具有工作温度高、能量转换效率高、储能时间超长以及潜在能量密度高等优点,是下一代储能系统的理想解决方案。实验和理论研究表明,TCES 的重力和体积储能密度分别为 200 至 3000 千焦千克-1 和 1-3 千焦米-3。太阳辐射或由可再生电力驱动的电炉产生的热量可以通过内热反应以化学能的形式储存起来,而储存的化学能则可以在需要时通过放热反应转化为热能。高效反应器的设计需要对材料、热力学、化学动力学和传输现象有深入的了解。在撰写本文时,TCES 反应器尚未在商业相关规模上部署,因此在开发工作和商业可行性之间存在巨大差距。因此,本综述旨在研究使用不同反应材料的基于粒子的 TCES 反应器的最新设计和性能。本文详细回顾了与 TCES 反应材料、反应条件、热力学和动力学以及传输现象有关的基本原理,以提供对反应器设计和运行的全面了解。对五种主要类型的 TCES 反应器进行了全面回顾和比较,包括固定床、移动床、旋转床、流化床和内流床反应器。文献中报道的大多数原型反应器都是在实验室规模下运行的,热输入低于 40 千瓦,规模化 TCES 反应器(如兆瓦级)尚未得到证实。反应器的额定工作温度范围为 300 至 1500 °C,具体取决于所选化学材料、反应材料和热源。为评估其设计,对反应堆的性能、成本和耐用性进行了评估。突出强调了能量储存密度、反应程度和各种能效等性能指标的差异。对反应器的放大和功率块集成进行了批判性分析,这是 TCES 系统成功商业化的关键。先进的材料(包括反应材料和陶瓷反应器外壳材料)、有效的粒子流控制、先进的建模工具和新颖的系统设计可能会显著提高基于粒子的 TCES 反应器的能效、储能密度和成本竞争力。
{"title":"Particle-based high-temperature thermochemical energy storage reactors","authors":"Jian Zhao ,&nbsp;David Korba ,&nbsp;Ashreet Mishra ,&nbsp;James Klausner ,&nbsp;Kelvin Randhir ,&nbsp;Nick AuYeung ,&nbsp;Like Li","doi":"10.1016/j.pecs.2024.101143","DOIUrl":"https://doi.org/10.1016/j.pecs.2024.101143","url":null,"abstract":"<div><p>Solar and other renewable energy driven gas-solid thermochemical energy storage (TCES) technology is a promising solution for the next generation energy storage systems due to its high operating temperature, efficient energy conversion, ultra-long storage duration, and potential high energy density. Experimental and theoretical studies suggest that the respective gravimetric and volumetric TCES energy storage densities vary from 200 to 3000 kJ kg<sup>−1</sup> and 1–3 GJ m<sup>−3</sup>. Solar radiation or heat generated from electric furnaces powered by renewable electricity can be stored in the form of chemical energy through endothermic reactions, while the stored chemical energy can be converted to thermal energy via an exothermic reaction when needed. The design of highly effective reactors requires a deep understanding of materials, thermodynamics, chemical kinetics, and transport phenomena. At time of writing, TCES reactors are yet to be deployed at commercially relevant scales, leaving a substantial gap between development efforts and commercial feasibility. Therefore, this review aims to examine the state-of-the-art design and performance of particle-based TCES reactors with different reactive materials. Fundamentals related to TCES reactive materials, reaction conditions, thermodynamics and kinetics, and transport phenomena are reviewed in detail to provide a comprehensive understanding of the reactor design and operation. Five major types of TCES reactors have been comprehensively reviewed and compared, including fixed, moving, rotary, fluidized, and entrained bed reactors. Most reported prototype reactors in the literature operate at lab scale with thermal inputs below 40 kW, and scaled TCES reactors (e.g., at megawatt level) are yet to be demonstrated. The nominal reactor operating temperatures range from 300 to 1500 °C, depending on the selected chemistry, reactive material, and heat sources. To evaluate their designs, the reactors are assessed in aspects of performance, cost, and durability. Discrepancies in performance indicators of energy storage density, extent of reaction, and various energy efficiencies are highlighted. The scale-up of reactors and power block integration, which hold the key to the successful commercialization of TCES systems, are critically analyzed. Advanced materials (both reactive materials and ceramic reactor housing materials), effective particle flow control, advanced modeling tools, and novel system design may bring significant improvement to the energy efficiency, storage density and cost competitiveness of particle-based TCES reactors.</p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"102 ","pages":"Article 101143"},"PeriodicalIF":29.5,"publicationDate":"2024-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139709058","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}
引用次数: 0
Fiery ice: An overview of methane hydrate combustion 炽热的冰甲烷水合物燃烧概述
IF 29.5 1区 工程技术 Q1 ENERGY & FUELS Pub Date : 2024-01-12 DOI: 10.1016/j.pecs.2023.101111
D. Dunn-Rankin , Y.-C. Chien , T. Ueda , R. Ohmura

This article describes the combustion behavior of combustible gases as they are released from the clathrate cages of a hydrate. Gas hydrates (clathrates) are ice-like crystalline solids that encapsulate guest gas molecules. It has become known that a significant methane storehouse is in the form of methane hydrates on the sea floor and in the arctic permafrost. There is great interest in this large fuel storehouse, particularly how to extract the methane from the clathrates. One of the unique features of methane clathrate is that it is flammable, despite being 85% water – fiery ice. While methane clathrates are the most prevalent in nature, other combustible gas hydrates (notably, propane and hydrogen) also have potential energy technology implications. In addition, carbon-dioxide hydrates have been proposed as a potential post-combustion greenhouse gas sequestration strategy, and there is a wide range of separation technologies and thermal management that take advantage of the unique thermodynamic and kinetic features of hydrate formation. To better understand the important implications of direct utilization of fuel clathrates and the related potential environmental consequences of CO2 hydrates, we describe the state-of-the-art knowledge regarding the formation and structure of gas hydrates, and the combustion behavior of flammable gas hydrates. The combustion studies involve determining the rate of ice melt and water evaporation during the hydrate burn, as well as the interesting phenomenon of self-healing, where the hydrates stop burning by forming an ice sheet on their surface. Experimental results are used to estimate the heat transfer from the flame into the hydrate and to calculate the amount of energy released to sustain the flame. This article provides the reader with a comprehensive understanding of the basics and the subtleties of hydrates and their combustion, thereby explaining the true meaning of fiery ice.

本文介绍了可燃气体从水合物的凝胶笼中释放出来时的燃烧行为。气体水合物(凝块)是包裹客气分子的冰状结晶固体。众所周知,海底和北极永久冻土层中的甲烷水合物是一个重要的甲烷储存库。人们对这一大型燃料库,特别是如何从凝胶体中提取甲烷非常感兴趣。甲烷凝块的一个独特特征是,尽管它 85% 是水--炽热的冰,但它是易燃的。虽然甲烷水合物在自然界中最为普遍,但其他可燃气体水合物(尤其是丙烷和氢)也具有潜在的能源技术意义。此外,二氧化碳水合物已被提出作为一种潜在的燃烧后温室气体封存策略,并且有多种分离技术和热管理方法可以利用水合物形成的独特热力学和动力学特征。为了更好地理解直接利用燃料凝块的重要意义以及二氧化碳水合物的相关潜在环境后果,我们介绍了有关气体水合物的形成和结构以及可燃气体水合物的燃烧行为的最新知识。燃烧研究包括确定水合物燃烧过程中冰的融化率和水的蒸发率,以及有趣的自愈现象,即水合物通过在其表面形成冰层而停止燃烧。实验结果用于估算从火焰到水合物的热量传递,并计算维持火焰所释放的能量。这篇文章让读者全面了解了水合物及其燃烧的基础知识和奥妙,从而解释了火冰的真正含义。
{"title":"Fiery ice: An overview of methane hydrate combustion","authors":"D. Dunn-Rankin ,&nbsp;Y.-C. Chien ,&nbsp;T. Ueda ,&nbsp;R. Ohmura","doi":"10.1016/j.pecs.2023.101111","DOIUrl":"https://doi.org/10.1016/j.pecs.2023.101111","url":null,"abstract":"<div><p>This article describes the combustion behavior of combustible gases as they are released from the clathrate cages of a hydrate. Gas hydrates (clathrates) are ice-like crystalline solids that encapsulate guest gas molecules. It has become known that a significant methane storehouse is in the form of methane hydrates on the sea floor and in the arctic permafrost. There is great interest in this large fuel storehouse, particularly how to extract the methane from the clathrates. One of the unique features of methane clathrate is that it is flammable, despite being 85% water – fiery ice. While methane clathrates are the most prevalent in nature, other combustible gas hydrates (notably, propane and hydrogen) also have potential energy technology implications. In addition, carbon-dioxide hydrates have been proposed as a potential post-combustion greenhouse gas sequestration strategy, and there is a wide range of separation technologies and thermal management that take advantage of the unique thermodynamic and kinetic features of hydrate formation. To better understand the important implications of direct utilization of fuel clathrates and the related potential environmental consequences of CO<sub>2</sub> hydrates, we describe the state-of-the-art knowledge regarding the formation and structure of gas hydrates, and the combustion behavior of flammable gas hydrates. The combustion studies involve determining the rate of ice melt and water evaporation during the hydrate burn, as well as the interesting phenomenon of self-healing, where the hydrates stop burning by forming an ice sheet on their surface. Experimental results are used to estimate the heat transfer from the flame into the hydrate and to calculate the amount of energy released to sustain the flame. This article provides the reader with a comprehensive understanding of the basics and the subtleties of hydrates and their combustion, thereby explaining the true meaning of fiery ice.</p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"101 ","pages":"Article 101111"},"PeriodicalIF":29.5,"publicationDate":"2024-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0360128523000412/pdfft?md5=c99c35ea99181c38f58d6c3e859d1476&pid=1-s2.0-S0360128523000412-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139433789","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}
引用次数: 0
Lattice Boltzmann methods for combustion applications 用于燃烧应用的晶格玻尔兹曼方法
IF 29.5 1区 工程技术 Q1 ENERGY & FUELS Pub Date : 2024-01-10 DOI: 10.1016/j.pecs.2023.101140
Seyed Ali Hosseini , Pierre Boivin , Dominique Thévenin , Ilya Karlin

Progress in recent years has opened the door for yet another area of application for the lattice Boltzmann method: Combustion simulations. Combustion is known to be a challenge for numerical tools due to, among many other reasons, a large number of variables and scales both in time and space. The present work aims to provide readers with an overview of recent progress and achievements in using the lattice Boltzmann method for combustion simulations. The article reviews some basic concepts from the lattice Boltzmann method and discusses different strategies to extend the method to compressible flows. Some of the lattice Boltzmann models developed to model mass transport in multi-species system are also discussed. The article provides a comprehensive overview of models and strategies developed in the past years to simulate combustion with the lattice Boltzmann method and discuss some of the most recent applications, remaining challenges and prospects.

近年来取得的进展为晶格玻尔兹曼方法的另一个应用领域打开了大门:燃烧模拟。众所周知,燃烧是对数值工具的一项挑战,原因之一是变量数量多,时间和空间尺度大。本著作旨在向读者概述使用晶格玻尔兹曼法进行燃烧模拟的最新进展和成就。文章回顾了晶格玻尔兹曼方法的一些基本概念,并讨论了将该方法扩展到可压缩流的不同策略。文章还讨论了为模拟多物种系统中的质量输运而开发的一些晶格玻尔兹曼模型。文章全面概述了过去几年中开发的用格子波尔兹曼方法模拟燃烧的模型和策略,并讨论了一些最新应用、仍然存在的挑战和前景。
{"title":"Lattice Boltzmann methods for combustion applications","authors":"Seyed Ali Hosseini ,&nbsp;Pierre Boivin ,&nbsp;Dominique Thévenin ,&nbsp;Ilya Karlin","doi":"10.1016/j.pecs.2023.101140","DOIUrl":"10.1016/j.pecs.2023.101140","url":null,"abstract":"<div><p>Progress in recent years has opened the door for yet another area of application for the lattice Boltzmann method: Combustion simulations. Combustion is known to be a challenge for numerical tools due to, among many other reasons, a large number of variables and scales both in time and space. The present work aims to provide readers with an overview of recent progress and achievements in using the lattice Boltzmann method for combustion simulations. The article reviews some basic concepts from the lattice Boltzmann method and discusses different strategies to extend the method to compressible flows. Some of the lattice Boltzmann models developed to model mass transport in multi-species system are also discussed. The article provides a comprehensive overview of models and strategies developed in the past years to simulate combustion with the lattice Boltzmann method and discuss some of the most recent applications, remaining challenges and prospects.</p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"102 ","pages":"Article 101140"},"PeriodicalIF":29.5,"publicationDate":"2024-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0360128523000709/pdfft?md5=c3a3ad17580a23c91753a13c5c6eb62f&pid=1-s2.0-S0360128523000709-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139411186","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}
引用次数: 0
Synthesis and characterization of emulsion fuels –Implications to spray and engine studies 乳化燃料的合成与表征 - 对喷雾和发动机研究的启示
IF 29.5 1区 工程技术 Q1 ENERGY & FUELS Pub Date : 2024-01-03 DOI: 10.1016/j.pecs.2023.101133
Sudarshan Gowrishankar , Preetika Rastogi , Anand Krishnasamy , Madivala G. Basavaraj , Niket Kaisare , Indrapal Singh Aidhen

Conventional diesel combustion is a mixing-limited process that passes through high temperature and fuel-rich zones, leading to oxides of nitrogen (NOx) and particulate matter (PM) formation. Simultaneous reduction of NOx and PM is difficult due to NOx-PM trade-off. As alternative fuels, emulsions of water-in-diesel offer several advantages, including a simultaneous reduction in NOx and PM formation. There are, however, disparities in the reported engine performance and emission characteristics, as they appear to depend on the constituents and microstructure of the emulsion fuel used and engine conditions. Studies on engine performance and exhaust emissions were often carried out without adequate characterization of the emulsions. Therefore, the paucity of cohesive data can be circumvented by standardizing the protocols for emulsion fuels, tailoring their morphology, structure, and characterization, and optimizing engine conditions. This review article recapitulates the salient features of emulsion fuels, from their synthesis, microstructure, characterization, and macroscopic spray characteristics to performance and emissions in diesel engines. A critical analysis of the current state of knowledge is also presented, emphasising the tunability of droplet size and characterization of emulsion stability. The review concludes by suggesting the path forward to utilizing emulsion fuels.

传统的柴油燃烧是一个混合受限的过程,要经过高温和燃料丰富的区域,从而形成氮氧化物(NOx)和颗粒物(PM)。由于氮氧化物和可吸入颗粒物之间存在权衡,因此很难同时减少氮氧化物和可吸入颗粒物。作为替代燃料,水包柴油乳化液具有多项优势,包括可同时减少氮氧化物和可吸入颗粒物的形成。然而,报告的发动机性能和排放特性存在差异,因为它们似乎取决于所用乳化燃料的成分和微观结构以及发动机条件。对发动机性能和废气排放的研究往往是在没有充分描述乳化液特性的情况下进行的。因此,可以通过规范乳化燃料的使用规程,调整其形态、结构和表征,以及优化发动机条件,来避免缺乏连贯数据的问题。这篇综述文章概述了乳化燃料的突出特点,从其合成、微观结构、表征、宏观喷雾特性到柴油发动机的性能和排放。文章还对当前的知识状况进行了批判性分析,强调了液滴大小的可调性和乳化稳定性的表征。综述最后提出了利用乳化燃料的前进方向。
{"title":"Synthesis and characterization of emulsion fuels –Implications to spray and engine studies","authors":"Sudarshan Gowrishankar ,&nbsp;Preetika Rastogi ,&nbsp;Anand Krishnasamy ,&nbsp;Madivala G. Basavaraj ,&nbsp;Niket Kaisare ,&nbsp;Indrapal Singh Aidhen","doi":"10.1016/j.pecs.2023.101133","DOIUrl":"10.1016/j.pecs.2023.101133","url":null,"abstract":"<div><p><span>Conventional diesel combustion is a mixing-limited process that passes through high temperature and fuel-rich zones, leading to oxides of nitrogen (NO</span><sub>x</sub><span>) and particulate matter (PM) formation. Simultaneous reduction of NO</span><sub>x</sub> and PM is difficult due to NO<sub>x</sub><span>-PM trade-off. As alternative fuels, emulsions of water-in-diesel offer several advantages, including a simultaneous reduction in NO</span><sub>x</sub><span><span> and PM formation. There are, however, disparities in the reported engine performance and emission<span><span> characteristics, as they appear to depend on the constituents and microstructure of the emulsion fuel used and engine conditions. Studies on engine performance and exhaust emissions were often carried out without adequate characterization of the emulsions. Therefore, the paucity of cohesive data can be circumvented by standardizing the protocols for emulsion fuels, tailoring their morphology, structure, and characterization, and optimizing engine conditions. This review article recapitulates the salient features of emulsion fuels, from their synthesis, microstructure, characterization, and macroscopic spray characteristics to performance and emissions in </span>diesel engines<span>. A critical analysis of the current state of knowledge is also presented, emphasising the tunability of droplet size and characterization </span></span></span>of emulsion stability. The review concludes by suggesting the path forward to utilizing emulsion fuels.</span></p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"101 ","pages":"Article 101133"},"PeriodicalIF":29.5,"publicationDate":"2024-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139094620","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}
引用次数: 0
Advances in process intensification of direct air CO2 capture with chemical conversion 化学转化直接捕集空气CO2过程强化研究进展
IF 29.5 1区 工程技术 Q1 ENERGY & FUELS Pub Date : 2023-11-19 DOI: 10.1016/j.pecs.2023.101132
Enrique García-Bordejé , Rafael González-Olmos

Capturing CO2 from air (DAC) is becoming an attractive technological route to face the climate crisis. This paper reviews the existing research efforts to integrate DAC with conversion technologies to transform the captured CO2 into chemicals or fuels. The approach can potentially lead to net zero carbon emissions, thus being of interest in a circular economy framework. A growing amount of research has been devoted to the combination of DAC with CO2 conversion, leading to creative strategies which start to be scaled up. In this review, we have critically analysed the existing approaches by the degree of process integration. From the point of view of process intensification, the integration of both capture and reaction in the same vessel can potentially lead to equipment and energy cost savings besides other synergistic effects. In this vessel, the DAC and conversion can occur either in consecutive stages with change of feed or spontaneously in a cascade reaction without changing the conditions. As a side effect, the benefits entailed by process intensification in different levels of integration may be a decisive driving force for the widespread deployment of DAC. This paper discusses the ongoing research and perspectives to guide researchers in this promising new field.

从空气中捕获二氧化碳(DAC)正成为应对气候危机的一种有吸引力的技术途径。本文综述了将DAC与转化技术相结合,将捕获的二氧化碳转化为化学品或燃料的现有研究成果。这种方法可能会导致净零碳排放,因此在循环经济框架中很有意义。越来越多的研究致力于将DAC与二氧化碳转换相结合,从而产生了开始扩大规模的创造性策略。在这篇综述中,我们通过过程集成的程度批判性地分析了现有的方法。从过程强化的角度来看,除了其他协同效应外,在同一容器中集成捕获和反应可以潜在地节省设备和能源成本。在这种容器中,DAC和转化既可以随着进料的变化而连续进行,也可以在不改变条件的情况下自发地进行级联反应。作为一个副作用,在不同的一体化水平上加强进程所带来的好处可能是广泛部署发展援助委员会的决定性推动力。本文讨论了正在进行的研究和前景,以指导研究人员在这一前景广阔的新领域。
{"title":"Advances in process intensification of direct air CO2 capture with chemical conversion","authors":"Enrique García-Bordejé ,&nbsp;Rafael González-Olmos","doi":"10.1016/j.pecs.2023.101132","DOIUrl":"https://doi.org/10.1016/j.pecs.2023.101132","url":null,"abstract":"<div><p>Capturing CO<sub>2</sub> from air (DAC) is becoming an attractive technological route to face the climate crisis. This paper reviews the existing research efforts to integrate DAC with conversion technologies to transform the captured CO<sub>2</sub> into chemicals or fuels. The approach can potentially lead to net zero carbon emissions, thus being of interest in a circular economy framework. A growing amount of research has been devoted to the combination of DAC with CO<sub>2</sub> conversion, leading to creative strategies which start to be scaled up. In this review, we have critically analysed the existing approaches by the degree of process integration. From the point of view of process intensification, the integration of both capture and reaction in the same vessel can potentially lead to equipment and energy cost savings besides other synergistic effects. In this vessel, the DAC and conversion can occur either in consecutive stages with change of feed or spontaneously in a cascade reaction without changing the conditions. As a side effect, the benefits entailed by process intensification in different levels of integration may be a decisive driving force for the widespread deployment of DAC. This paper discusses the ongoing research and perspectives to guide researchers in this promising new field.</p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"100 ","pages":"Article 101132"},"PeriodicalIF":29.5,"publicationDate":"2023-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S036012852300062X/pdfft?md5=0bd0c771cfbfe138568be1e8e716f556&pid=1-s2.0-S036012852300062X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138135926","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}
引用次数: 0
Insight into dust soiling characteristics and cleaning solutions to investigate impact on PV systems performance across the globe 深入了解灰尘污染特性和清洁解决方案,以调查对全球光伏系统性能的影响
1区 工程技术 Q1 ENERGY & FUELS Pub Date : 2023-11-08 DOI: 10.1088/2516-1083/ad0adb
Khaled Alazbe, Habbie Alex Roy, Aysha Alremeithi, ALKindi Saif, Maram AlHashmi, Layal Daccache, Aaesha Alnuaimi
Abstract The energy crisis we currently struggle with is an augmentation of decades of neglect and irrational exploitation of the Earth’s resources. With manifold contributing factors such as the high demand for energy, highly over-populated areas, and fossil fuel depletion, the EU has proposed to cut greenhouse gas emissions by at least 55% of 1990 levels by 2030, on the ambitious road to becoming carbon neutral by 2050. Enlarging and diversifying efficient renewable resources is a crucial pillar to satisfying the overwhelming energy needs. The road to this goal is paved by the intensive implementation of solar resources, which are the most promising with their ability to cover an entire year’s energy consumption by just one hour of irradiation if almost 100% of the incoming solar energy could be converted. As widespread and evolved as solar photovoltaic (PV) systems might be, they do present a myriad of challenges in their lifetime. PV soiling is among the major bottlenecks in PV power plants due to its direct influence on both the performance and efficiency of the overall system. This work will shed light on soiling characteristics after guiding through the soiling concepts, rates, and geographical distribution probability. The nature of soiling, its composition, and its impact on the performance of PV modules with full-sized cells will be described. The essence of this review is based on the various cleaning mechanisms that aim to reduce soiling and enhance PV plant performance. This work is concluded by summarizing the review content whilst highlighting the current support and efforts put forth by worldwide organizations to embody the motivation and essence of requirements in the pursuit of soiling reduction and green energy pathways.
我们目前面临的能源危机是几十年来对地球资源的忽视和非理性开发的加剧。由于对能源的高需求、人口高度过剩的地区和化石燃料的枯竭等多种因素,欧盟提出到2030年将温室气体排放量至少减少1990年水平的55%,在2050年实现碳中和的雄心勃勃的道路上。扩大和多样化有效的可再生资源是满足巨大能源需求的关键支柱。实现这一目标的道路是由太阳能资源的密集实施铺就的,如果几乎100%的入射太阳能可以被转换,那么太阳能资源最有希望通过一小时的照射来覆盖一整年的能源消耗。随着太阳能光伏(PV)系统的普及和发展,它们在其生命周期中确实面临着无数的挑战。光伏污染是光伏电站的主要瓶颈之一,因为它直接影响到整个系统的性能和效率。这项工作将通过污染的概念、速率和地理分布概率来指导污染的特征。将描述污染的性质,其组成及其对具有全尺寸电池的光伏组件性能的影响。本综述的本质是基于旨在减少污染和提高光伏电站性能的各种清洁机制。本工作最后总结了审查内容,同时强调了国际组织目前的支持和努力,以体现追求减少污染和绿色能源途径的动机和要求的本质。
{"title":"Insight into dust soiling characteristics and cleaning solutions to investigate impact on PV systems performance across the globe","authors":"Khaled Alazbe, Habbie Alex Roy, Aysha Alremeithi, ALKindi Saif, Maram AlHashmi, Layal Daccache, Aaesha Alnuaimi","doi":"10.1088/2516-1083/ad0adb","DOIUrl":"https://doi.org/10.1088/2516-1083/ad0adb","url":null,"abstract":"Abstract The energy crisis we currently struggle with is an augmentation of decades of neglect and irrational exploitation of the Earth’s resources. With manifold contributing factors such as the high demand for energy, highly over-populated areas, and fossil fuel depletion, the EU has proposed to cut greenhouse gas emissions by at least 55% of 1990 levels by 2030, on the ambitious road to becoming carbon neutral by 2050. Enlarging and diversifying efficient renewable resources is a crucial pillar to satisfying the overwhelming energy needs. The road to this goal is paved by the intensive implementation of solar resources, which are the most promising with their ability to cover an entire year’s energy consumption by just one hour of irradiation if almost 100% of the incoming solar energy could be converted. As widespread and evolved as solar photovoltaic (PV) systems might be, they do present a myriad of challenges in their lifetime. PV soiling is among the major bottlenecks in PV power plants due to its direct influence on both the performance and efficiency of the overall system. This work will shed light on soiling characteristics after guiding through the soiling concepts, rates, and geographical distribution probability. The nature of soiling, its composition, and its impact on the performance of PV modules with full-sized cells will be described. The essence of this review is based on the various cleaning mechanisms that aim to reduce soiling and enhance PV plant performance. This work is concluded by summarizing the review content whilst highlighting the current support and efforts put forth by worldwide organizations to embody the motivation and essence of requirements in the pursuit of soiling reduction and green energy pathways.","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":" 4","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135340944","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}
引用次数: 0
Liquid biofuel powering the sustainable transport with a low-carbon emission: a review 液体生物燃料驱动低碳可持续交通:综述
1区 工程技术 Q1 ENERGY & FUELS Pub Date : 2023-11-06 DOI: 10.1088/2516-1083/ad09ef
Junyu Tao, Chao Chen, Jian Wang, Jian Li, Shengquan Zhou, Chen Chen, Beibei Yan, Wei Guo, Zhanjun Cheng, Guanyi Chen
Abstract Energy consumption from transport has been increasing at a fast rate and become a major sector, which takes 29% of total global energy demand. Since transport energy consumption primarily relies on fossil fuels, it has resulted in serious carbon emissions and environmental degradation. Moreover, the volatility prices of fossil fuel and unstable international security have attracted keen interest for many developing and industrialized countries looking for sustainable and clean alternatives. Liquid biofuels, including but not limited to bioethanol, biodiesel, bio-jet fuel, are considered as the most promising alternative and more expansive role in powering sustainable transport, for its carbon neutral and low-emissions properties.&#xD; Liquid biofuels contribute 4% of transport in 2020 and have been foreseen to continuously grow. Liquid biofuels can be produced by diverse technologies and commercialized in various ways, easy-adapt to technical and policy challenges. Major challenges include technical bottleneck, initial and operational cost, byproduct treatment, and associated environmental concern. This paper critically reviews: 1) Categories and production of different liquid biofuels; 2) Application scenarios of liquid biofuels; 3) Environmental impact assessment of liquid biofuels; 4) Opportunities and challenges of liquid biofuels; 5) Future perspectives.&#xD; Each type of liquid biofuel requires specific production processes and has a strong correlation with biomass raw materials. Liquid biofuels find extensive applications in transportation, aviation, and other functional domains. In addition, the life cycle assessment of liquid biofuels is carried out from the numerous aspects of raw materials, pretreatment, production process, and application. Furthermore, this study analyzes the related policies, highlighting the challenges associated with the unstable supply of clean energy, raw materials, and quality control. Finally, the future perspectives of liquid biofuels were presented. This comprehensive review aims to provide a systematic understanding of liquid biofuels, covering their production and applications from multiple perspectives, while offering insights into future developments.
交通运输能源消耗一直在快速增长,占全球能源总需求的29%,已成为一个重要的领域。由于交通运输能源消耗主要依赖化石燃料,造成了严重的碳排放和环境恶化。此外,矿物燃料价格的波动和国际安全的不稳定引起了许多发展中国家和工业化国家寻找可持续和清洁替代品的浓厚兴趣。液体生物燃料,包括但不限于生物乙醇、生物柴油、生物喷气燃料,因其碳中和和低排放的特性,被认为是最有前途的替代品,在可持续交通运输中发挥着更广泛的作用。到2020年,液体生物燃料将占交通运输的4%,预计将继续增长。液体生物燃料可以通过多种技术生产并以多种方式商业化,易于适应技术和政策挑战。主要挑战包括技术瓶颈、初始和运营成本、副产品处理以及相关的环境问题。本文主要综述:1)不同液体生物燃料的分类和生产;2)液体生物燃料的应用场景;3)液体生物燃料环境影响评价;4)液体生物燃料的机遇与挑战;5)未来展望。 每种类型的液体生物燃料都需要特定的生产工艺,并且与生物质原料有很强的相关性。液体生物燃料在交通运输、航空和其他功能领域有着广泛的应用。此外,从原料、预处理、生产工艺、应用等多个方面对液体生物燃料进行生命周期评估。此外,本研究还分析了相关政策,强调了与清洁能源、原材料供应不稳定和质量控制相关的挑战。最后,展望了液体生物燃料的发展前景。本综述旨在提供对液体生物燃料的系统了解,从多个角度涵盖其生产和应用,同时为未来的发展提供见解。
{"title":"Liquid biofuel powering the sustainable transport with a low-carbon emission: a review","authors":"Junyu Tao, Chao Chen, Jian Wang, Jian Li, Shengquan Zhou, Chen Chen, Beibei Yan, Wei Guo, Zhanjun Cheng, Guanyi Chen","doi":"10.1088/2516-1083/ad09ef","DOIUrl":"https://doi.org/10.1088/2516-1083/ad09ef","url":null,"abstract":"Abstract Energy consumption from transport has been increasing at a fast rate and become a major sector, which takes 29% of total global energy demand. Since transport energy consumption primarily relies on fossil fuels, it has resulted in serious carbon emissions and environmental degradation. Moreover, the volatility prices of fossil fuel and unstable international security have attracted keen interest for many developing and industrialized countries looking for sustainable and clean alternatives. Liquid biofuels, including but not limited to bioethanol, biodiesel, bio-jet fuel, are considered as the most promising alternative and more expansive role in powering sustainable transport, for its carbon neutral and low-emissions properties.&amp;#xD; Liquid biofuels contribute 4% of transport in 2020 and have been foreseen to continuously grow. Liquid biofuels can be produced by diverse technologies and commercialized in various ways, easy-adapt to technical and policy challenges. Major challenges include technical bottleneck, initial and operational cost, byproduct treatment, and associated environmental concern. This paper critically reviews: 1) Categories and production of different liquid biofuels; 2) Application scenarios of liquid biofuels; 3) Environmental impact assessment of liquid biofuels; 4) Opportunities and challenges of liquid biofuels; 5) Future perspectives.&amp;#xD; Each type of liquid biofuel requires specific production processes and has a strong correlation with biomass raw materials. Liquid biofuels find extensive applications in transportation, aviation, and other functional domains. In addition, the life cycle assessment of liquid biofuels is carried out from the numerous aspects of raw materials, pretreatment, production process, and application. Furthermore, this study analyzes the related policies, highlighting the challenges associated with the unstable supply of clean energy, raw materials, and quality control. Finally, the future perspectives of liquid biofuels were presented. This comprehensive review aims to provide a systematic understanding of liquid biofuels, covering their production and applications from multiple perspectives, while offering insights into future developments.","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"22 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135589531","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}
引用次数: 0
Static theoretical investigations of organic redox active materials for redox flow batteries 氧化还原液流电池有机氧化还原活性物质的静态理论研究
1区 工程技术 Q1 ENERGY & FUELS Pub Date : 2023-11-02 DOI: 10.1088/2516-1083/ad0913
Aleksandr Zaichenko, Andreas Johannes Achazi, Simon Kunz, Hermann Andreas Wegner, Jürgen Janek, Doreen Mollenhauer
Abstract New efficient redox flow batteries (RFBs) are currently of great interest for large-scale renewable energy storage. Further development requires improvement of the redox active materials. Quantum chemical methods allow to screen large numbers of redox active molecules for required molecular properties. Especially the redox potentials are calculated in high-throughput studies. In addition, calculations of other properties such as solubility or stability and in-depth analysis of the electronic structure are performed on smaller number of molecules. This review provides an overview of various known classes of active material molecules and their results in quantum chemical calculations. We will focus on electronic structure methods such as density functional theory and wave function-based methods. Significant theoretical results are presented and discussed for each considered class of redox-active molecules. In addition, the various quantum chemical approaches are also examined, specifically with regard to their advantages and limitations. Another focus of this review is on comparing theoretically predicted results with experimental studies, which are discussed using various examples. Finally, further challenges and trends in the theoretical development of active materials are highlighted.
摘要新型高效氧化还原液流电池(rfb)是目前大规模可再生能源存储的研究热点。进一步的开发需要改进氧化还原活性材料。量子化学方法允许筛选大量的氧化还原活性分子所需的分子性质。特别是在高通量研究中计算氧化还原电位。此外,对其他性质的计算,如溶解度或稳定性,以及对电子结构的深入分析,都是在较小数量的分子上进行的。本文综述了各种已知的活性物质分子及其在量子化学计算中的结果。我们将着重于电子结构方法,如密度泛函理论和基于波函数的方法。重要的理论结果提出并讨论了每一类考虑氧化还原活性分子。此外,还研究了各种量子化学方法,特别是关于它们的优点和局限性。本综述的另一个重点是比较理论预测结果与实验研究,并通过各种实例进行讨论。最后,对活性材料理论发展面临的挑战和趋势进行了展望。
{"title":"Static theoretical investigations of organic redox active materials for redox flow batteries","authors":"Aleksandr Zaichenko, Andreas Johannes Achazi, Simon Kunz, Hermann Andreas Wegner, Jürgen Janek, Doreen Mollenhauer","doi":"10.1088/2516-1083/ad0913","DOIUrl":"https://doi.org/10.1088/2516-1083/ad0913","url":null,"abstract":"Abstract New efficient redox flow batteries (RFBs) are currently of great interest for large-scale renewable energy storage. Further development requires improvement of the redox active materials. Quantum chemical methods allow to screen large numbers of redox active molecules for required molecular properties. Especially the redox potentials are calculated in high-throughput studies. In addition, calculations of other properties such as solubility or stability and in-depth analysis of the electronic structure are performed on smaller number of molecules. This review provides an overview of various known classes of active material molecules and their results in quantum chemical calculations. We will focus on electronic structure methods such as density functional theory and wave function-based methods. Significant theoretical results are presented and discussed for each considered class of redox-active molecules. In addition, the various quantum chemical approaches are also examined, specifically with regard to their advantages and limitations. Another focus of this review is on comparing theoretically predicted results with experimental studies, which are discussed using various examples. Finally, further challenges and trends in the theoretical development of active materials are highlighted.","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"230 4","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135876460","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}
引用次数: 0
期刊
Progress in Energy and Combustion Science
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1