Progress in Energy and Combustion Science最新文献

筛选
英文 中文
Spark ignition transitions in premixed turbulent combustion 预混湍流燃烧中的火花点火过渡
IF 29.5 1区 工程技术
Progress in Energy and Combustion Science Pub Date : 2023-09-01 DOI: 10.1016/j.pecs.2023.101099
Shenqyang (Steven) Shy
{"title":"Spark ignition transitions in premixed turbulent combustion","authors":"Shenqyang (Steven) Shy","doi":"10.1016/j.pecs.2023.101099","DOIUrl":"https://doi.org/10.1016/j.pecs.2023.101099","url":null,"abstract":"<div><p><span>Recent discoveries and developments on the dynamic process of premixed turbulent spark ignition are reviewed. The focus here is on the variation of turbulent minimum ignition energies (MIE</span><sub>T</sub>) against laminar MIE (MIE<sub>L</sub><span>) over a wide range of r.m.s. turbulence fluctuation velocity (</span><em>u</em>ʹ) alongside effects of the spark gap between electrodes, Lewis number, and some other parameters on MIE. Two distinguishable spark ignition transitions are discussed. (1) A monotonic <em>MIE transition</em>, where MIE<sub>L</sub> sets the lower bound, marks a critical <em>u</em>ʹ<sub>c</sub> between linear and exponential increase in MIE<sub>T</sub> with <em>u</em>ʹ increased. (2) A non-monotonic <em>MIE transition</em>, where the lower bound is to be set by a MIE<sub>T</sub> at some <em>u</em>ʹ<sub>c</sub>, stems from a great influence of Lewis number and spark gap despite turbulence. At sufficiently large Lewis number &gt;&gt; 1 and small spark gap (typically less than 1 mm), turbulence facilitated ignition (<em>TFI</em>), where MIE<sub>T</sub> &lt; MIE<sub>L</sub>, occurs; then MIE<sub>T</sub> increases rapidly at larger <em>u</em>ʹ &gt; <em>u</em>ʹ<sub>c</sub><span> because turbulence re-asserts its dominating role. Both phenomena are explained by the coupling effects of differential diffusion, heat losses to electrodes, and turbulence on the spark kernel. In particular, the ratio of small-scale turbulence diffusivity<span><span> to reaction zone thermal diffusivity, a reaction zone </span>Péclet number, captures the similarity of monotonic </span></span><em>MIE transition</em><span>, regardless of different ignition sources (conventional electrodes </span><em>versus</em> laser), turbulent flows, pressure, and fuel types. Furthermore, <em>TFI</em> does and/or does not occur when conventional spark is replaced by nanosecond-repetitively-pulsed-discharge and/or laser spark. The latter is attributed to the third lobe formation of laser kernel with some negative curvature segments that enhance reaction rate through differential diffusion, where MIE<sub>L</sub> &lt; MIE<sub>T</sub> (no <em>TFI</em>). Finally, the implications of <em>MIE transitions</em><span> relevant to lean-burn spark ignition engines are briefly mentioned, and future studies are suggested.</span></p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"98 ","pages":"Article 101099"},"PeriodicalIF":29.5,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2622294","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: 3
Carbons as low-platinum catalyst supports and non-noble catalysts for polymer electrolyte fuel cells 碳作为聚合物电解质燃料电池的低铂催化剂载体和非贵金属催化剂
IF 29.5 1区 工程技术
Progress in Energy and Combustion Science Pub Date : 2023-09-01 DOI: 10.1016/j.pecs.2023.101101
Yizhe Chen, Shiming Zhang, Joey Chung-Yen Jung, Jiujun Zhang
{"title":"Carbons as low-platinum catalyst supports and non-noble catalysts for polymer electrolyte fuel cells","authors":"Yizhe Chen,&nbsp;Shiming Zhang,&nbsp;Joey Chung-Yen Jung,&nbsp;Jiujun Zhang","doi":"10.1016/j.pecs.2023.101101","DOIUrl":"https://doi.org/10.1016/j.pecs.2023.101101","url":null,"abstract":"<div><p><span>Polymer electrolyte fuel cells<span>, including acidic proton exchange membrane fuel cells (PEMFCs) and alkaline anion exchange membrane<span> fuel cells (AEMFCs), are the types of the most promising high-efficiency techniques for conversion hydrogen energy to electricity energy. However, the catalysts’ insufficient activity and stability toward </span></span></span>oxygen reduction reaction<span> (ORR) at the cathodes of these devices are still the important constraints to their performance. So far, carbon black supported platinum (Pt/C) and its alloys are still the most practical and best-performing type of catalysts. However, the scarcity of Pt is highly challenging and the high price of commercial catalyst will continue to drive up the cost of both PEMFCs and AEMFCs. Moreover, the traditional carbon black support is susceptible to corrosion especially under electrochemical operation, itself inactive for ORR and weakly binding with Pt-based nanoparticles<span><span><span>. In this review, the advanced carbons synthesized by various template methods, including hard-template, soft-template, self-template and combined-template, are systematically evaluated as low-Pt catalyst supports and non-noble catalysts. For the templates-induced carbon-based catalysts, this review presents a comprehensive overview on the carbon supported low-Pt catalysts from aspect of composition, size and shape control as well as the non-noble carbon catalysts such as transition metal-nitrogen-carbons, metal-free carbons and defective carbons. Furthermore, this review also summarizes the applications of low/non-Pt carbon-based catalysts base on the template-induce advanced carbons at the cathodes of PEMFCs and AEMFCs. Overall, the templates-induced carbons can show some perfect attributes including ordered morphology, reasonable pore structure, high conductivity and surface area, </span>good corrosion resistance and mechanical property, as well as strong metal–support interaction. All of these features are of particular importance for the construction of high-performance carbon-based ORR catalysts. However, some drawbacks mainly involve the removal of templates, maintenance of morphological structure, and demetalation. To address these issues, this review also summarizes some effective strategies, such as employing the easily removed hard/soft-templates, developing the advantageous self-templates, enhancing the metal–support interaction by formation of chemical binds, etc. In conclusion, this review provides an effective guide for the construction of template-induced advanced carbons and carbon-based low/non-Pt catalysts with analysis of technical challenges in the development of ORR </span>electrocatalysts for both PEMFCs and AEMFCs, and also proposes several future research directions for overcoming the challenges towards practical applications.</span></span></p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"98 ","pages":"Article 101101"},"PeriodicalIF":29.5,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"1886067","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: 3
Use of hydrogen in dual-fuel diesel engines 氢在双燃料柴油发动机中的应用
IF 29.5 1区 工程技术
Progress in Energy and Combustion Science Pub Date : 2023-09-01 DOI: 10.1016/j.pecs.2023.101100
Seyyed Hassan Hosseini , Athanasios Tsolakis , Avinash Alagumalai , Omid Mahian , Su Shiung Lam , Junting Pan , Wanxi Peng , Meisam Tabatabaei , Mortaza Aghbashlo
{"title":"Use of hydrogen in dual-fuel diesel engines","authors":"Seyyed Hassan Hosseini ,&nbsp;Athanasios Tsolakis ,&nbsp;Avinash Alagumalai ,&nbsp;Omid Mahian ,&nbsp;Su Shiung Lam ,&nbsp;Junting Pan ,&nbsp;Wanxi Peng ,&nbsp;Meisam Tabatabaei ,&nbsp;Mortaza Aghbashlo","doi":"10.1016/j.pecs.2023.101100","DOIUrl":"https://doi.org/10.1016/j.pecs.2023.101100","url":null,"abstract":"<div><p><span>Hydrogen is a promising future energy carrier due to its potential for production from renewable resources<span><span><span>. It can be used in existing compression ignition </span>diesel engines in a dual-fuel mode with little modification. Hydrogen's unique physiochemical properties, such as higher </span>calorific value<span>, flame speed, and diffusivity<span> in air, can effectively improve the performance and combustion characteristics of diesel engines. As a carbon-free fuel, hydrogen can also mitigate harmful emissions from diesel engines, including carbon monoxide, unburned hydrocarbons, </span></span></span></span>particulate matter<span>, soot, and smoke. However, hydrogen-fueled diesel engines suffer from knocking combustion and higher nitrogen oxide<span> emissions. This paper comprehensively reviews the effects of hydrogen or hydrogen-containing gaseous fuels (i.e., syngas and hydroxy gas) on the behavior of dual-fuel diesel engines. The opportunities and limitations of using hydrogen in diesel engines are discussed thoroughly. It is not possible for hydrogen to improve all the performance indicators and exhaust emissions of diesel engines simultaneously. However, reformulating pilot fuel by additives, blending hydrogen with other gaseous fuels, adjusting engine parameters, optimizing operating conditions, modifying engine structure, using hydroxy gas, and employing exhaust gas catalysts could pave the way for realizing safe, efficient, and economical hydrogen-fueled diesel engines. Future work should focus on preventing knocking combustion and nitrogen oxide emissions in hydrogen-fueled diesel engines by adjusting the hydrogen inclusion rate in real time.</span></span></p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"98 ","pages":"Article 101100"},"PeriodicalIF":29.5,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"1886068","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: 20
Selective ring-opening of polycyclic to monocyclic aromatics: A data- and technology-oriented critical review 多环到单环芳烃的选择性开环:一个数据和技术导向的关键评论
IF 29.5 1区 工程技术
Progress in Energy and Combustion Science Pub Date : 2023-07-30 DOI: 10.1016/j.pecs.2023.101110
Gontzal Lezcano , Idoia Hita , Yerraya Attada , Anissa Bendjeriou-Sedjerari , Ali H. Jawad , Alberto Lozano-Ballesteros , Miao Sun , Noor Al-Mana , Mohammed AlAmer , Eman Z. Albaher , Pedro Castaño
{"title":"Selective ring-opening of polycyclic to monocyclic aromatics: A data- and technology-oriented critical review","authors":"Gontzal Lezcano ,&nbsp;Idoia Hita ,&nbsp;Yerraya Attada ,&nbsp;Anissa Bendjeriou-Sedjerari ,&nbsp;Ali H. Jawad ,&nbsp;Alberto Lozano-Ballesteros ,&nbsp;Miao Sun ,&nbsp;Noor Al-Mana ,&nbsp;Mohammed AlAmer ,&nbsp;Eman Z. Albaher ,&nbsp;Pedro Castaño","doi":"10.1016/j.pecs.2023.101110","DOIUrl":"https://doi.org/10.1016/j.pecs.2023.101110","url":null,"abstract":"<div><p>Polyaromatic hydrocarbons, polycyclic aromatics or polyarenes are a major (by-)product fraction of multiple classical, waste, and bio-refinery operations. They have an extremely negative environmental impact, a minimal market, and a lowering demand. Parallelly, lowly alkylated single ring arenes or monoaromatics (benzene, toluene, and xylenes, the so-called BTX fraction) are highly demanded due to their applications as chemicals or fuels. Herein, we review the status of applied polyaromatic selective ring-opening (SRO) by hydrocracking into monoaromatics. This review addresses the involved mechanisms, applicable catalysts, and reported modeling approaches for SRO. Applying the multivariate analysis to the results reported in the literature using model molecules, we showcase the limitations for extrapolating the obtained knowledge to realistic polyaromatic stream processing. We also provide a statistical evaluation of the suitability of several polyaromatic streams for their SRO processing and assess the markets, usage, and production routes for monocyclic aromatics. Finally, the technologies of these processes are also evaluated and compared, while the most promising one is discussed further based on process simulations and a techno-economic assessment.</p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"99 ","pages":"Article 101110"},"PeriodicalIF":29.5,"publicationDate":"2023-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2822799","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: 1
Particles in a turbulent gas: Diffusion, bias, modulation and collisions 紊流气体中的粒子:扩散、偏置、调制和碰撞
IF 29.5 1区 工程技术
Progress in Energy and Combustion Science Pub Date : 2023-07-01 DOI: 10.1016/j.pecs.2023.101094
Eric Loth
{"title":"Particles in a turbulent gas: Diffusion, bias, modulation and collisions","authors":"Eric Loth","doi":"10.1016/j.pecs.2023.101094","DOIUrl":"https://doi.org/10.1016/j.pecs.2023.101094","url":null,"abstract":"<div><p><span><span><span><span>Turbulence is an effective way to spread particles and drops in a fluid, which is critical for many energy systems, ranging from carbon-based power-production to spray cooling for </span>renewable energy storage. Combining the intricacies of turbulence with the complexities of particle motion has led to numerous advances, especially in the last two decades in terms of turbulent bias, and turbulence modulations, as well as experimental confirmation of previous theories regarding </span>turbulent diffusion<span><span> and turbulent particle collisions. In this review, the fundamental features of turbulence are related to key </span>Stokes numbers that describe one-way coupling (influence of turbulence on particle motion). This includes turbulent </span></span>diffusivity for a range of inertias and drift parameters, as well as new work that describes the kinetic energy of </span>particle velocity and of particle relative velocity. Turbulent biases are then reviewed including non-linear drag bias, preferential bias, clustering bias, diffusiophoresis and turbophoresis. Next, recent progress in turbulence modulation and particle collision frequency are discussed. Finally, a generalized flow regimes is presented to summarize the interactions as a function of particle size and particle concentration.</p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"97 ","pages":"Article 101094"},"PeriodicalIF":29.5,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"3268441","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
Progress in beam-down solar concentrating systems 束流太阳能聚光系统的进展
IF 29.5 1区 工程技术
Progress in Energy and Combustion Science Pub Date : 2023-07-01 DOI: 10.1016/j.pecs.2023.101085
Evangelos Bellos
{"title":"Progress in beam-down solar concentrating systems","authors":"Evangelos Bellos","doi":"10.1016/j.pecs.2023.101085","DOIUrl":"https://doi.org/10.1016/j.pecs.2023.101085","url":null,"abstract":"<div><p>Concentrating solar technologies are promising renewable energy systems<span> for exploiting incident beam solar irradiation<span> with high exergy efficiency values. These systems provide the possibility for producing useful heat at high temperatures that can be utilized by highly efficient power cycles or producing directly solar fuels with receiver reactor technology. In the last years, the concept of beam-down concentrating solar technology gains more and more attention due to a series of advantages associated with this idea. This concept is based on the use of two-stage reflectors for concentrating solar irradiation close to the ground, something that leads to a more compact system with reduced height. Furthermore, the high-temperature heat production and the chemical processes take place on the ground and not at a great height, increasing the safety levels of the system. Moreover, this design leads to compact configurations with lower materials use, lower wind loads and without the need to move the receiver for tracking the sun.</span></span></p><p>The objective of this review is to present the recent progress on beam-down solar concentrating technology and to highlight the need for giving attention to this direction. Critical advantages of this technology are demonstrated and the associated limitations are discussed. The emphasis is on the presentation of the different technologies that can be coupled with the beam-down technology. Thermodynamic power cycles (Brayton, Rankine<span><span> and Stirling), photovoltaics, </span>thermochemical processes, as well as other applications are included and discussed. Practically, power production and solar fuels are the major useful outputs that can be generated by beam-down solar concentrating configurations. The reviewed technologies are critically discussed and compared in terms of energy, economic and environmental aspects. Future steps in the field are suggested based on the existing literature.</span></p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"97 ","pages":"Article 101085"},"PeriodicalIF":29.5,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"1886071","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: 4
Thermochemical conversion of waste printed circuit boards: Thermal behavior, reaction kinetics, pollutant evolution and corresponding controlling strategies 废弃印刷电路板的热化学转化:热行为、反应动力学、污染物演变及其控制策略
IF 29.5 1区 工程技术
Progress in Energy and Combustion Science Pub Date : 2023-07-01 DOI: 10.1016/j.pecs.2023.101086
Zhitong Yao , Markus Reinmöller , Nuria Ortuño , Hongxu Zhou , Meiqing Jin , Jie Liu , Rafael Luque
{"title":"Thermochemical conversion of waste printed circuit boards: Thermal behavior, reaction kinetics, pollutant evolution and corresponding controlling strategies","authors":"Zhitong Yao ,&nbsp;Markus Reinmöller ,&nbsp;Nuria Ortuño ,&nbsp;Hongxu Zhou ,&nbsp;Meiqing Jin ,&nbsp;Jie Liu ,&nbsp;Rafael Luque","doi":"10.1016/j.pecs.2023.101086","DOIUrl":"https://doi.org/10.1016/j.pecs.2023.101086","url":null,"abstract":"<div><p><span>With the rapid development of the global electronics industry, waste printed circuit boards<span> (WPCBs) has become one of the world's fastest growing waste streams. Exploring an environmentally sound treatment for this abundant and multi-component waste is critical to its sustainable development. This study has been aimed to cover thermochemical conversion of WPCBs (combustion, </span></span>pyrolysis, gasification and hydrothermal process), focusing on thermal behavior, reaction kinetics, pollutant evolution and corresponding controlling strategies, with the aim of promoting circular economic development and building a sustainable future for the electronics industry.</p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"97 ","pages":"Article 101086"},"PeriodicalIF":29.5,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2622295","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: 11
Polyurethane-based membranes for CO2 separation: A comprehensive review 用于CO2分离的聚氨酯基膜:综述
IF 29.5 1区 工程技术
Progress in Energy and Combustion Science Pub Date : 2023-07-01 DOI: 10.1016/j.pecs.2023.101095
Farhad Ahmadijokani , Hossein Molavi , Salman Ahmadipouya , Mashallah Rezakazemi , Ahmadreza Ghaffarkhah , Milad Kamkar , Akbar Shojaei , Mohammad Arjmand
{"title":"Polyurethane-based membranes for CO2 separation: A comprehensive review","authors":"Farhad Ahmadijokani ,&nbsp;Hossein Molavi ,&nbsp;Salman Ahmadipouya ,&nbsp;Mashallah Rezakazemi ,&nbsp;Ahmadreza Ghaffarkhah ,&nbsp;Milad Kamkar ,&nbsp;Akbar Shojaei ,&nbsp;Mohammad Arjmand","doi":"10.1016/j.pecs.2023.101095","DOIUrl":"https://doi.org/10.1016/j.pecs.2023.101095","url":null,"abstract":"<div><p>The membrane process has been considered a promising technology for effective CO<sub>2</sub><span> capture due to its outstanding features, including a small environmental footprint<span>, reduced energy consumption, simplicity of operation, compact design, ease of scalability and maintenance, and low capital cost. Among the developed polymeric materials for membrane fabrication, polyurethane (PU) and poly(urethane-urea) (PUU) as multi-block copolymers have exhibited great potential for CO</span></span><sub>2</sub><span><span><span><span> capture because of their excellent mechanical properties, high thermal stability, good film formation ability, favorable permeation properties, and a large diversity of </span>monomers (i.e., </span>polyol, </span>diisocyanate<span>, and chain extender) for the synthesis of desired polymers with prescribed properties. However, PU- and PUU-based membranes' gas selectivity is relatively low and thus not attractive for practical gas separation (GS) applications. Therefore, the present review scrutinizes the main influential factors on the gas transport properties and GS performance of these membranes. In this regard, we summarize the recent progress in the PU-based membranes in view of (I) design and synthesis of new PUs, (II) blending with other polymeric matrices, (III) cross-linking PU membranes, and (IV) fabricating PU-based mixed-matrix membranes (MMMs) with deep insight into an increase in CO</span></span><sub>2</sub> permeability, as well as CO<sub>2</sub>/other gases selectivity. Finally, the challenges and future direction of PU-based membranes will be presented.</p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"97 ","pages":"Article 101095"},"PeriodicalIF":29.5,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"3446868","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: 3
Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems 经典和反应分子动力学:燃烧和能源系统的原理和应用
IF 29.5 1区 工程技术
Progress in Energy and Combustion Science Pub Date : 2023-07-01 DOI: 10.1016/j.pecs.2023.101084
Qian Mao , Muye Feng , Xi Zhuo Jiang , Yihua Ren , Kai H. Luo , Adri C.T. van Duin
{"title":"Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems","authors":"Qian Mao ,&nbsp;Muye Feng ,&nbsp;Xi Zhuo Jiang ,&nbsp;Yihua Ren ,&nbsp;Kai H. Luo ,&nbsp;Adri C.T. van Duin","doi":"10.1016/j.pecs.2023.101084","DOIUrl":"https://doi.org/10.1016/j.pecs.2023.101084","url":null,"abstract":"<div><p>Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful computational method for fundamental research in science branches such as biology, chemistry, biomedicine and physics over the past 60 years. Powered by rapidly advanced supercomputing technologies in recent decades, MD has entered the engineering domain as a first-principle predictive method for material properties, physicochemical processes, and even as a design tool. Such developments have far-reaching consequences, and are covered for the first time in the present paper, with a focus on MD for combustion and energy systems encompassing topics like gas/liquid/solid fuel oxidation, pyrolysis, catalytic combustion, heterogeneous combustion, electrochemistry, nanoparticle synthesis, heat transfer, phase change, and fluid mechanics. First, the theoretical framework of the MD methodology is described systemically, covering both classical and reactive MD. The emphasis is on the development of the reactive force field (ReaxFF) MD, which enables chemical reactions to be simulated within the MD framework, utilizing quantum chemistry calculations and/or experimental data for the force field training. Second, details of the numerical methods, boundary conditions, post-processing and computational costs of MD simulations are provided. This is followed by a critical review of selected applications of classical and reactive MD methods in combustion and energy systems. It is demonstrated that the ReaxFF MD has been successfully deployed to gain fundamental insights into pyrolysis and/or oxidation of gas/liquid/solid fuels, revealing detailed energy changes and chemical pathways. Moreover, the complex physico-chemical dynamic processes in catalytic reactions, soot formation, and flame synthesis of nanoparticles are made plainly visible from an atomistic perspective. Flow, heat transfer and phase change phenomena are also scrutinized by MD simulations. Unprecedented details of nanoscale processes such as droplet collision, fuel droplet evaporation, and CO<sub>2</sub> capture and storage under subcritical and supercritical conditions are examined at the atomic level. Finally, the outlook for atomistic simulations of combustion and energy systems is discussed in the context of emerging computing platforms, machine learning and multiscale modelling.</p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"97 ","pages":"Article 101084"},"PeriodicalIF":29.5,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"3446869","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: 10
MXene-based heterostructures: Current trend and development in electrochemical energy storage devices 基于mxene的异质结构:电化学储能装置的现状与发展
IF 29.5 1区 工程技术
Progress in Energy and Combustion Science Pub Date : 2023-07-01 DOI: 10.1016/j.pecs.2023.101097
Iftikhar Hussain , Charmaine Lamiel , Muhammad Sufyan Javed , Muhammad Ahmad , Sumanta Sahoo , Xi Chen , Ning Qin , Sarmad Iqbal , Shuai Gu , Yuxiang Li , Christodoulos Chatzichristodoulou , Kaili Zhang
{"title":"MXene-based heterostructures: Current trend and development in electrochemical energy storage devices","authors":"Iftikhar Hussain ,&nbsp;Charmaine Lamiel ,&nbsp;Muhammad Sufyan Javed ,&nbsp;Muhammad Ahmad ,&nbsp;Sumanta Sahoo ,&nbsp;Xi Chen ,&nbsp;Ning Qin ,&nbsp;Sarmad Iqbal ,&nbsp;Shuai Gu ,&nbsp;Yuxiang Li ,&nbsp;Christodoulos Chatzichristodoulou ,&nbsp;Kaili Zhang","doi":"10.1016/j.pecs.2023.101097","DOIUrl":"https://doi.org/10.1016/j.pecs.2023.101097","url":null,"abstract":"<div><p>MXene<span><span> (two-dimensional transition metal carbide, </span>nitrides<span><span><span>, and/or carbonitrides) has shown considerable interest in a variety of research fields due to its excellent conductivity, hydrophilicity<span>, and abundant surface functional groups. However, MXene's challenges in aggregation and low stability, severely limit its applicability. MXenes can be prepared by a variety of techniques, including exfoliation of MAX phases assisted by HF and non-HF materials, and bottom-up approaches utilizing vapor deposition and templating methods. The preparation of MXene-based </span></span>heterostructures<span> composite has been recently investigated as a potential nanomaterial in energy storage. Herein, we provided an overview of MXene synthesis and current developments in the MXene-based heterostructure composites for </span></span>electrochemical energy storage devices. Moreover, the challenges and difficulties for MXene-based heterostructure composites in the future MXene-based structural design have been described.</span></span></p></div>","PeriodicalId":410,"journal":{"name":"Progress in Energy and Combustion Science","volume":"97 ","pages":"Article 101097"},"PeriodicalIF":29.5,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2622296","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: 18
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
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
确定
请完成安全验证×
相关产品
×
本文献相关产品
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 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信