IF 6.7 1区工程技术 Q2 ENERGY & FUELS

Fuel

Pub Date : 2024-11-11 DOI: 10.1016/j.fuel.2024.133660

Yanhui Chen , Jian Zhang , Zhiqing Zhang , Bin Zhang , Jingyi Hu , Weihuang Zhong , Yanshuai Ye

Ammonia is a zero-carbon fuel with environmental and sustainable advantages, but its combustion performance is relatively poor. The poor combustion of pure ammonia can be effectively compensated by diesel ignition of ammonia. This paper investigated the impact of different diesel injection timings (ITs) on engine combustion and emission characteristics at different ammonia energy ratios. Subsequently, a response surface model was developed to optimize three parameters, namely ammonia energy ratio, injection timing, and intake pressure. The aim was to achieve an optimal trade-off between multiple objectives such as nitric oxide (NO), nitrous oxide (N₂O), and unburned ammonia emissions. Advancing the injection timing has been shown to markedly improve combustion characteristics and decrease emissions of unburned ammonia. This is due to the fact that advancing the injection time provides better premixing of the ammonia-diesel fuel, which results in a more uniform and fuller combustion. It was also found that a proper reduction in intake pressure helped to reduce NO and N₂O emissions. In addition, the developed response surface model was proved to be statistically significant through analysis of variance (ANOVA) test. The optimized best match is a 20.32 % ammonia energy ratio with injection timing of −18 °CA and intake pressure of 183000.13 Pa. At this time, the NO emission is 268.322 ppm, the unburned ammonia emission is 1647.947 ppm, and the N₂O emission is 251.68 ppm. These findings provide a valuable reference for the research and application of ammonia-diesel dual-fuel engines.

氨是一种零碳燃料，具有环保和可持续发展的优势，但其燃烧性能相对较差。柴油点燃氨气可以有效弥补纯氨燃烧不良的问题。本文研究了在不同氨能量比条件下，不同柴油喷射时间（ITs）对发动机燃烧和排放特性的影响。随后，建立了一个响应面模型来优化三个参数，即氨能量比、喷油正时和进气压力。目的是在一氧化氮（NO）、一氧化二氮（N2O）和未燃氨排放等多个目标之间实现最佳权衡。事实证明，提前喷油时间可明显改善燃烧特性并减少未燃烧氨的排放。这是因为提前喷油时间可以更好地预混合氨-柴油燃料，从而使燃烧更均匀、更充分。研究还发现，适当降低进气压力有助于减少 NO 和 N2O 的排放。此外，通过方差分析（ANOVA）测试证明，所开发的响应面模型具有统计学意义。优化后的最佳匹配是氨能比为 20.32%、喷射时间为 -18 °CA 和进气压力为 183000.13 Pa。此时，氮氧化物排放量为 268.322 ppm，未燃氨排放量为 1647.947 ppm，一氧化二氮排放量为 251.68 ppm。这些研究结果为氨-柴油双燃料发动机的研究和应用提供了有价值的参考。

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引用次数: 0

Planar growth, facet-oriented La2O3 (003) in CuLa catalysts: Enhancement in charge transport and water adsorption for methanol steam reforming CuLa 催化剂中的平面生长、面向切面的 La2O3 (003)：提高甲醇蒸汽转化过程中的电荷传输和水吸附能力

IF 6.7 1区工程技术 Q2 ENERGY & FUELS

Fuel

Pub Date : 2024-11-11 DOI: 10.1016/j.fuel.2024.133612

Qingli Shu, Yujing Xiang, Qi Zhang

The dispersion of active components and the strong metal-support interactions (SMSI) are closely associated with the lifespans and activities of catalysts in methanol steam reforming (MSR). In this study, a copper-based (Cu-based) catalyst featuring a unique lamellar structure and (003) facet for lanthanum oxide (La₂O₃) was prepared by the molten salt impregnation method for the first time. Compared to the unmodified Cu/γ-Al₂O₃/Al catalyst, the lifetime was enhanced eightfold, reaching 150 h. La₂O₃ can lead to the formation of a fence structure, which enhances the dispersion of Cu through a domain-limiting effect. Additionally, the Cu atoms near the Cu(111)/La₂O₃(003) interface exhibit a higher degree of electron loss compared to La₂O₃ with polycrystalline facets. This characteristic contributes to the enhanced water adsorption and dissociation capacity of CuLa catalysts. These two factors lead to superior catalytic activity and lifespan of CuLa-2 h. This study offers insights into catalyst microstructure and green chemistry.

甲醇蒸汽转化（MSR）催化剂的寿命和活性与活性组分的分散和强金属-支撑相互作用（SMSI）密切相关。本研究首次采用熔盐浸渍法制备了一种铜基（Cu-based）催化剂，该催化剂具有独特的片层结构和氧化镧（La2O3）的（003）面。与未改性的 Cu/γ-Al2O3/Al 催化剂相比，其寿命提高了八倍，达到 150 小时。La2O3 可形成栅栏结构，通过限域效应提高铜的分散性。此外，与具有多晶面的 La2O3 相比，Cu(111)/La2O3(003) 界面附近的铜原子表现出更高的电子损耗程度。这一特性增强了 CuLa 催化剂对水的吸附和解离能力。这两个因素导致 CuLa-2 h 具有更高的催化活性和更长的使用寿命。这项研究为催化剂微观结构和绿色化学提供了新的见解。

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引用次数: 0

Nickel-carbon composites toward supercapacitor and self-charging systems: A review 面向超级电容器和自充电系统的镍碳复合材料：综述

IF 6.7 1区工程技术 Q2 ENERGY & FUELS

Fuel

Pub Date : 2024-11-11 DOI: 10.1016/j.fuel.2024.133639

Longqian Wang , Xiangyang Gao , Dan Wang , Huishan Shang , Yafei Zhao , Bing Zhang

Developing highly efficient and low-cost supercapacitors as energy storage devices has been identified as one of the most prospective approaches for solving the intermittency and spatial unbalance problems related to the utilization of renewable clean energies (water, wind and solar). Electrode materials, as the core components in supercapacitors, require meticulous designing and tuning because they directly determine the performance of the supercapacitors. In recent years, nickel-carbon composites have been widely used as electrode materials for supercapacitors attributing to their low manufacturing cost, outstanding mechanical properties and excellent electrochemical performance including high specific capacitance and long cycle stability resulting from the strong compatibility and synergy between nickel and carbon. Even though researches on nickel-carbon composites for supercapacitors emerge in large numbers, there is still very few special reviews on the development of nickel-carbon composites for supercapacitors. To this end, in this paper, the research progress of nickel-carbon composites as electrode materials for supercapacitors and their applications in self-charging are reviewed. Firstly, the research background and significance of supercapacitors are briefly introduced. Secondly, the energy storage mechanisms of the high-performance nickel-carbon composites and their structural design are presented. Thirdly, recent research progress of different types of nickel-carbon composites as electrode materials for high-performance supercapacitors including advantages, problems and future development directions are elaborately described. Finally, the applications of nickel-carbon composites-based supercapacitors in the field of self-charging energy storage are demonstrated. We believe this paper can provide guidance for the design and application of high-performance nickel-carbon composites as supercapacitors.

开发高效、低成本的超级电容器作为储能设备，已被认为是解决与可再生清洁能源（水、风能和太阳能）利用相关的间歇性和空间不平衡问题的最有前景的方法之一。电极材料作为超级电容器的核心部件，需要精心设计和调整，因为它们直接决定了超级电容器的性能。近年来，镍碳复合材料因其低廉的制造成本、出色的机械性能以及优异的电化学性能（包括镍和碳之间的强兼容性和协同作用所产生的高比电容和长周期稳定性）而被广泛用作超级电容器的电极材料。尽管有关超级电容器用镍-碳复合材料的研究层出不穷，但有关超级电容器用镍-碳复合材料发展的专题综述仍然寥寥无几。为此，本文综述了镍碳复合材料作为超级电容器电极材料的研究进展及其在自充电中的应用。首先，简要介绍了超级电容器的研究背景和意义。其次，介绍了高性能镍碳复合材料的储能机理及其结构设计。第三，详细介绍了不同类型的镍碳复合材料作为高性能超级电容器电极材料的最新研究进展，包括优势、问题和未来发展方向。最后，展示了基于镍碳复合材料的超级电容器在自充电储能领域的应用。我们相信本文能为高性能镍碳复合材料超级电容器的设计和应用提供指导。

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引用次数: 0

Flow and heat transfer for non-Newtonian CO2 mixed fluid injection in the wellbore 井筒中注入非牛顿二氧化碳混合流体的流动和传热

IF 6.7 1区工程技术 Q2 ENERGY & FUELS

Fuel

Pub Date : 2024-11-11 DOI: 10.1016/j.fuel.2024.133647

Shijie Deng , Xiaogang Li , Zhaozhong Yang , Liangping Yi , Daqian Rao

CCUS (Carbon capture, utilization, and storage) is a crucial approach to addressing the climate crisis caused by fossil fuels. CO₂ (carbon dioxide) injection is a vital process in both geological CO₂ geological sequestration and utilization. Understanding the flow and heat transfer during CO₂ injection is essential for the technological design and analysis of CO₂ behavior in geological formations. Although the flow and heat transfer of pure CO₂ have been extensively studied, the complex non-Newtonian properties of fluids caused by the interaction of CO₂ with the additives remain underexplored. This study developed a rheological model of non-Newtonian CO₂ mixed fluid by performing experiments at various temperatures and pressures. The friction factor and flow mechanisms of non-Newtonian CO₂ mixed fluid were then analyzed using the finite volume method. Finally, the transient temperature and pressure during different injection operations were numerically simulated. The findings indicate that non-Newtonian CO₂ mixed fluid exhibits shear-thinning properties, which intensify under high temperatures and pressures. The frictional resistance to the flow of non-Newtonian CO₂ mixed fluid is reduced due to a slippage effect that creates a more uniform velocity profile. The field injection case demonstrates that our model can accurately predict the variations and magnitudes of pressure and temperature. Optimizing the injection rate, duration, and shutdown time proved feasible for managing BHT (bottomhole temperature), which provides insights for optimizing injection design and CO₂ utilization efficiency.

CCUS（碳捕集、利用和封存）是解决化石燃料造成的气候危机的重要方法。CO2（二氧化碳）注入是二氧化碳地质封存和利用的重要过程。了解二氧化碳注入过程中的流动和传热对于技术设计和分析二氧化碳在地质构造中的行为至关重要。尽管对纯 CO2 的流动和传热进行了广泛研究，但对 CO2 与添加剂相互作用所导致的流体复杂的非牛顿特性仍未进行深入探讨。本研究通过在不同温度和压力下进行实验，建立了非牛顿二氧化碳混合流体的流变学模型。然后使用有限体积法分析了非牛顿型二氧化碳混合流体的摩擦因数和流动机制。最后，对不同注入操作过程中的瞬态温度和压力进行了数值模拟。研究结果表明，非牛顿二氧化碳混合流体具有剪切稀化特性，这种特性在高温高压条件下会加剧。非牛顿二氧化碳混合流体的流动摩擦阻力由于滑动效应而减小，从而产生了更均匀的速度曲线。现场注入案例表明，我们的模型可以准确预测压力和温度的变化及幅度。事实证明，优化注入速度、持续时间和关闭时间对管理 BHT（井底温度）是可行的，这为优化注入设计和二氧化碳利用效率提供了启示。

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引用次数: 0

Advancements in CO2 hydrogenation – Investigating a CNG pilot plant in Poland 二氧化碳加氢技术的进步 - 波兰压缩天然气试点工厂的调查研究

IF 6.7 1区工程技术 Q2 ENERGY & FUELS

Fuel

Pub Date : 2024-11-11 DOI: 10.1016/j.fuel.2024.133599

Aleksander Krótki , Tadeusz Chwoła , Lucyna Więcław-Solny , Adam Tatarczuk , Tomasz Spietz , Szymon Dobras , Janusz Zdeb

CO₂ hydrogenation technology has regained interest in recent years due to changes in global climate and energy policies. There is also a need to develop efficient methods for disposing of carbon dioxide and storing excess renewable electricity. A well-known Sabatier reaction is used for the CO₂ hydrogenation process. However, large-scale implementation of CO₂ hydrogenation has not been pursued due to the widespread availability and low cost of natural gas. In addition, most research to date has used technically clean CO₂. This gap leads the researchers to investigate the process using real CO₂ taken directly from an industrial plant at this technological readiness level of 6. In addition, the CO₂ for the hydrogenation process was separated from the flue gas using amine absorption. Synthetic methane (SNG) was produced by the reaction of CO₂ captured from flue gas (using amine absorption) with H₂ obtained from water electrolysis using surplus renewable energy. The CO₂ hydrogenation process takes place in a two-stage catalytic reactor.

The process also involves using part of the energy from the exothermic reaction process of CO₂ hydrogenation. The energy feeds the desorption process in the CO₂ amine capture plant. The authors of the article have patented the method of integration. The study tested the impact of process parameters on the conversion rates of CO₂ to methane (temperature, system pressure, CO₂ source, and cooling temperature between reactor stages). The study also investigated the process’s repeatability and addressed the issue of heat loss during the hydrogenation stages. A long-term (200 h) hydrogenation test was conducted to determine the CO₂ conversion for the novel microchannel reactor design and catalyst performance over time. The system achieved a CO₂ conversion rate of 99.4 % at a gas flow rate of 8.8 kg/h and a temperature of 299.8˚C for the first hydrogenation stage and 335.2˚C for the second hydrogenation stage, with a system pressure of 9.3 bar_a. This highlights the importance of optimizing temperature and pressure to improve CO₂ conversion rates and designing processes that minimize heat loss during hydrogenation. A comparison of the operation of a pilot plant for synthetic CO₂ and CO₂ generated from an amine carbon capture plant was also performed. The higher-produced CNG comprised approximately 94.6 % CH₄, 4.8 % H₂, and 0.9 % CO₂. The gas composition allows for its injection into the gas grid.

近年来，由于全球气候和能源政策的变化，二氧化碳加氢技术重新受到关注。此外，还需要开发有效的方法来处理二氧化碳和储存多余的可再生能源电力。二氧化碳加氢过程采用的是著名的萨巴蒂尔反应。然而，由于天然气的广泛供应和低廉成本，二氧化碳加氢尚未大规模实施。此外，迄今为止的大多数研究都使用技术上清洁的二氧化碳。这一差距促使研究人员使用直接取自工业工厂的真实二氧化碳（技术准备水平为 6 级）来研究该工艺。此外，还使用胺吸收法从烟气中分离出用于氢化工艺的二氧化碳。合成甲烷（SNG）是由从烟道气中捕获的 CO2（使用胺吸收法）与利用剩余可再生能源从电解水中获得的 H2 反应生成的。二氧化碳加氢过程在一个两级催化反应器中进行。该过程还涉及使用二氧化碳加氢放热反应过程中产生的部分能量。这些能量将用于二氧化碳胺捕获装置的解吸过程。文章的作者已经为这种集成方法申请了专利。该研究测试了工艺参数（温度、系统压力、二氧化碳源和反应器各阶段之间的冷却温度）对二氧化碳转化为甲烷的转化率的影响。研究还调查了工艺的可重复性，并解决了氢化阶段的热损失问题。为确定新型微通道反应器设计的二氧化碳转化率和催化剂随时间变化的性能，进行了长期（200 小时）氢化试验。在气体流量为 8.8 千克/小时、第一加氢阶段温度为 299.8 摄氏度、第二加氢阶段温度为 335.2 摄氏度、系统压力为 9.3 巴拉的条件下，该系统的二氧化碳转化率达到 99.4%。这凸显了优化温度和压力以提高二氧化碳转化率以及设计最大限度减少氢化过程中热量损失的工艺的重要性。此外，还对合成 CO2 试验工厂和胺碳捕集工厂产生的 CO2 的运行情况进行了比较。产量较高的压缩天然气由大约 94.6 % 的 CH4、4.8 % 的 H2 和 0.9 % 的 CO2 组成。这种气体成分可将其注入天然气管网。

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引用次数: 0

Unveiling the promotional mechanisms of N-doping on the adsorption behaviors of dioxins from sintering flue gas by coconut shell-derived hierarchical porous carbon 揭示椰壳衍生分层多孔碳掺杂氮对烧结烟气中二恶英吸附行为的促进机制

IF 6.7 1区工程技术 Q2 ENERGY & FUELS

Fuel

Pub Date : 2024-11-11 DOI: 10.1016/j.fuel.2024.133640

Xiaoxiao Ding , Yatao Yang , Weihong Jiao , Zequan Zeng , Zhanggen Huang

The heteroatom doping into the activated carbon (AC) has been proved to be one of powerful tools to remove dioxins from sintering flue gas. However, the fact that the intrinsic enhanced mechanism of specific nitrogen species still remains unanswered makes the choice and design of AC suitable for dioxins elimination difficult. Herein, nitrogen-doping AC with alterable N species were prepared by melamine modification to in-depth illuminate the promotional roles of N-containing groups on the adsorption of chlorobenzene (CB) (a model compound for dioxins) over ACs through experimental and density functional theory (DFT). The results demonstrated that the N-doping was obviously conducive to CB adsorption, and pyrrole N group with the strongest adsorption energy (−0.84 eV) between AC-pyrrole and CB was determined to be the key adsorption sites for CB. ACM600 with more pyrrole N group prominently improved the chemical adsorption of total adsorption amount from 8.18 % to 15.12 %. The adsorption mechanism of CB onto ACs was governed by physical adsorption and weak chemical adsorption, which was attributed to the synergistic effects of π-π stacking interaction and hydrogen bonds, and the π-π stacking interaction dominated the adsorption interactions. The introduction of heteroatom N enhanced the adsorption capacity by promoting the chemical reactivity and π-electron density distribution of AC, and forming more significant π-π stacking interaction with the π-acceptor. The study provided a sound theoretical guideline and scientific foundation for the design and estimation of carbonaceous materials for dioxins abatement.

事实证明，在活性炭（AC）中掺杂杂原子是去除烧结烟气中二恶英的有力工具之一。然而，特定氮物种的内在增强机理仍未得到解答，这给选择和设计适用于消除二恶英的活性炭带来了困难。本文通过三聚氰胺改性制备了具有可改变氮物种的氮掺杂 AC，并通过实验和密度泛函理论（DFT）深入揭示了含氮基团对 AC 吸附氯苯（CB）（二恶英的模型化合物）的促进作用。结果表明，N掺杂明显有利于CB的吸附，AC-吡咯与CB之间吸附能最强（-0.84 eV）的吡咯N基团被确定为CB的关键吸附位点。含有更多吡咯 N 基团的 ACM600 显著提高了化学吸附效果，总吸附量从 8.18 % 增加到 15.12 %。CB 在 ACs 上的吸附机理为物理吸附和弱化学吸附，这归因于π-π堆积作用和氢键的协同作用，其中π-π堆积作用在吸附相互作用中占主导地位。杂原子 N 的引入提高了 AC 的化学反应活性和 π 电子密度分布，与 π 受体形成了更显著的 π-π 堆积相互作用，从而增强了吸附能力。该研究为二恶英减排碳质材料的设计和估算提供了可靠的理论指导和科学依据。

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引用次数: 0

Comparative effects of plasma and preheating in assisting premixed ammonia/air flames: A DNS study 等离子体和预热对辅助预混合氨/空气火焰的比较效应：DNS 研究

IF 6.7 1区工程技术 Q2 ENERGY & FUELS

Fuel

Pub Date : 2024-11-11 DOI: 10.1016/j.fuel.2024.133645

Mohammad Shahsavari , Nilanjan Chakraborty , Shenghui Zhong , Agustin Valera-Medina , Mehdi Jangi

In this study, Direct Numerical Simulations are utilized to investigate turbulent premixed NH₃/air flames assisted by two distinct methods: non-equilibrium nanosecond plasma discharges and preheating, while maintaining equal input energy levels for both methods. The results show that plasma is more effective than preheating in increasing the turbulent burning velocity, namely by up to 31% under lean and by 26% in rich conditions. Furthermore, the flame structure is less affected by turbulence when using plasma. A negative correlation between flame displacement speed and local flame curvature is observed for all cases. Furthermore, negatively curved parts of the flame front are dominated by the reaction mode of combustion. In contrast, the positively curved parts are controlled by flame propagation mode in both preheated and plasma-assisted cases. It is shown that, when plasma is utilized, NO emissions are less sensitive to local heat release rate, and the amount of NO emissions is found to be 19% lower in comparison to the preheated case.

在这项研究中，直接数值模拟被用来研究由两种不同方法辅助的湍流预混合 NH3/ 空气火焰：非平衡纳秒等离子体放电和预热，同时保持两种方法的输入能量水平相等。结果表明，在提高湍流燃烧速度方面，等离子体比预热更有效，即在贫油条件下提高 31%，在富油条件下提高 26%。此外，使用等离子体时，火焰结构受湍流的影响较小。在所有情况下，火焰位移速度和局部火焰曲率之间都呈负相关。此外，火焰前沿的负弯曲部分由燃烧的反应模式主导。相比之下，在预热和等离子体辅助情况下，正向弯曲部分都由火焰传播模式控制。研究表明，利用等离子体时，氮氧化物的排放对局部热释放率的敏感性较低，与预热情况相比，氮氧化物的排放量减少了 19%。

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引用次数: 0

Investigation of CO2 displacement oil with modified diffusion model in high water cut oil reservoir 利用修改后的扩散模型研究高含水油藏中的二氧化碳置换油

IF 6.7 1区工程技术 Q2 ENERGY & FUELS

Fuel

Pub Date : 2024-11-11 DOI: 10.1016/j.fuel.2024.133616

Lanlan Jiang , Hongxu Xiang , Xiaerbati , Jintao Xu , Junchen Lv , Hongwu Lei , Ning Wei , Yongchen Song

Many oilfields have entered a high-water content stage after years of water-driven extraction, leading to common multiphase coexistence scenarios. However, current studies mainly focus on two-phase flow, and the influence of CO₂-oil–water three-phase flow diffusion is insufficiently addressed. In this study, a two-dimensional pore three-phase flow-diffusion model was developed to simulate a more realistic exfoliation process. The effects of temperature, pressure, and injection velocity on the recovery rate were comparatively analyzed. The simulation results show that the modified model improves the recovery rate by 4.9% and the prediction accuracy by 20.8%, which is more consistent with the experimental results. Temperature significantly affects crude oil viscosity and transforms CO₂ from the liquid to the supercritical state, enhancing mobility and recovery. Increased pressure raises CO₂ solubility in oil and reduces clustered residual oil formation. Higher injection velocities create a greater driving effect, increasing breakthrough exits and improving recovery, though they may also result in less effective CO₂ distribution horizontally or vertically, thus reducing recovery. The study, which investigates the influence of CO₂-oil–water three-phase flow diffusion, is characterized by its methodological rigor. It not only considers the impact of the aqueous phase on CO₂ oil displacement but also corrects the model error when diffusion is not considered, thereby enhancing the reliability of our findings and providing a reference for mass transfer studies in multi-liquid-phase systems at the pore scale.

经过多年的水驱开采，许多油田已进入高含水阶段，导致常见的多相共存情况。然而，目前的研究主要集中于两相流动，对二氧化碳-油-水三相流动扩散的影响研究不足。本研究建立了一个二维孔隙三相流扩散模型，以模拟更真实的剥离过程。比较分析了温度、压力和注入速度对回收率的影响。模拟结果表明，修改后的模型使采收率提高了 4.9%，预测精度提高了 20.8%，与实验结果更加一致。温度会明显影响原油粘度，并使二氧化碳从液态转变为超临界状态，从而提高流动性和采收率。增加压力可提高二氧化碳在石油中的溶解度，减少残留油的形成。较高的注入速度可产生更大的驱动效应，增加突破出口，提高采收率，但也可能导致二氧化碳在水平或垂直方向上的分布效果较差，从而降低采收率。这项研究调查了二氧化碳-油-水三相流扩散的影响，其特点是方法严谨。它不仅考虑了水相对二氧化碳石油置换的影响，还修正了未考虑扩散时的模型误差，从而提高了研究结果的可靠性，为孔隙尺度多液相系统的传质研究提供了参考。

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引用次数: 0

Efficient thermal decomposition of ammonium perchlorate based on hollow spherical MnCo2O4.5 under carbon defect and morphology modulation 基于中空球形 MnCo2O4.5 的高氯酸铵在碳缺陷和形貌调制条件下的高效热分解

IF 6.7 1区工程技术 Q2 ENERGY & FUELS

Fuel

Pub Date : 2024-11-11 DOI: 10.1016/j.fuel.2024.133666

Xin Yu , Zhengyi Zhao , Guofei Zhang , Sirong Li , Yanzhi Yang , Zhiyong Yan , Xin Tian , Xuechun Xiao

In this study, a one-step preparation of carbon-rich MnCo₂O_4.5 precursors are achieved by adding glucose in a hydrothermal environment. Subsequently, MnCo₂O_4.5 catalytic materials with different carbon defect contents are obtained by controlling the calcination temperature, which enables the simultaneous release of great heat during the thermal decomposition of catalytic AP. This specially designed MnCo₂O_4.5 catalytic material has a hollow structure and exhibits good dispersion and a large specific surface area. The high-temperature decomposition temperature (T_HTD) of ammonium perchlorate (AP) is reduced from 473.48 ℃ to 301.32 ℃ after adding 2 wt% catalytic materials. The catalytic materials resulte in a threefold increase in the decomposition heat release of AP (from 888.26 J·g⁻¹ to 2616.98 J·g⁻¹). It also reduced the activation energy (E_a) by half, from 296.8 kJ·mol⁻¹ to 146.2 kJ·mol⁻¹, greatly facilitating the reaction. Consequently, the reaction rate (k) is doubled, from 0.44 s⁻¹ to 0.97 s⁻¹. The bimetallic synergistic effect of MnCo₂O_4.5 itself, combined with the carbon material, significantly improved its performance in catalysing the thermal decomposition of AP. In addition, the combustion of carbon materials not only provides additional heat for AP pyrolysis but also further enhances the combustion of the Hydroxy Terminated Polybutadiene Composite Solid Propellant (HTPB-CSP) system. The introduction of this catalytic material reduces the CSP ignition delay time by 13 ms, allowing for a faster and more intense combustion process.

本研究通过在水热环境中加入葡萄糖，一步制备出富碳 MnCo2O4.5 前驱体。随后，通过控制煅烧温度，得到了不同碳缺陷含量的 MnCo2O4.5 催化材料，从而在催化 AP 的热分解过程中同时释放出大量热量。这种特殊设计的 MnCo2O4.5 催化材料具有中空结构，分散性好，比表面积大。添加 2 wt%的催化材料后，高氯酸铵（AP）的高温分解温度（THTD）从 473.48 ℃ 降至 301.32 ℃。催化材料使 AP 的分解放热量增加了三倍（从 888.26 J-g-1 增加到 2616.98 J-g-1）。它还将活化能（Ea）降低了一半，从 296.8 kJ-mol-1 降至 146.2 kJ-mol-1，大大促进了反应的进行。因此，反应速率（k）增加了一倍，从 0.44 s-1 增加到 0.97 s-1。MnCo2O4.5 本身与碳材料的双金属协同效应大大提高了其催化 AP 热分解的性能。此外，碳材料的燃烧不仅为 AP 热解提供了额外的热量，还进一步增强了羟基封端聚丁二烯复合固体推进剂（HTPB-CSP）系统的燃烧。引入这种催化材料后，CSP 的点火延迟时间缩短了 13 毫秒，使燃烧过程更快、更剧烈。

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Optimised 0D model for the simulation of single iron particle combustion 用于模拟单个铁颗粒燃烧的优化 0D 模型

IF 6.7 1区工程技术 Q2 ENERGY & FUELS

Fuel

Pub Date : 2024-11-11 DOI: 10.1016/j.fuel.2024.133436

Marcel Kuhmann, Vincent Robin, Ashwin Chinnayya, Zakaria Bouali

<div><div>This paper proposes a 0D modelling strategy for the combustion of a single iron particle. The primary objective was to accurately represent the evolution of the particle temperature, including key parameters such as the peak temperature <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>max</mi></mrow></msub></math></span> and associated characteristic burn time <span><math><msub><mrow><mi>τ</mi></mrow><mrow><mi>b</mi></mrow></msub></math></span>, and oxidation dynamics in a wide range of conditions. An optimisation approach, rather than a purely mechanistic model, was chosen to further close the current gap between numerical simulations and experimental observations. The model considers oxidation processes, heat transfer, solid–liquid phase changes and dissociative evaporation. Intra-particle reaction rates are controlled by external <span><math><msub><mrow><mtext>O</mtext></mrow><mrow><mn>2</mn></mrow></msub></math></span> diffusion combined with an optimised <span><math><msub><mrow><mtext>O</mtext></mrow><mrow><mn>2</mn></mrow></msub></math></span> absorption reduction quantity <span><math><mi>γ</mi></math></span>, but at the end of the combustion process by a more adequate empirical kinetic rate. A first combustion stage involving the reaction <span><math><mrow><mn>2</mn><mtext>Fe</mtext><mo>+</mo><msub><mrow><mtext>O</mtext></mrow><mrow><mn>2</mn></mrow></msub><mo>→</mo><mn>2</mn><mtext>FeO</mtext></mrow></math></span> is followed by two successive stages with the respective reactions <span><math><mrow><mn>6</mn><mtext>FeO</mtext><mo>+</mo><msub><mrow><mtext>O</mtext></mrow><mrow><mn>2</mn></mrow></msub><mo>→</mo><mn>2</mn><msub><mrow><mtext>Fe</mtext></mrow><mrow><mn>3</mn></mrow></msub><msub><mrow><mtext>O</mtext></mrow><mrow><mn>4</mn></mrow></msub></mrow></math></span> and <span><math><mrow><mn>4</mn><msub><mrow><mtext>Fe</mtext></mrow><mrow><mn>3</mn></mrow></msub><msub><mrow><mtext>O</mtext></mrow><mrow><mn>4</mn></mrow></msub><mo>+</mo><msub><mrow><mtext>O</mtext></mrow><mrow><mn>2</mn></mrow></msub><mo>→</mo><mn>6</mn><msub><mrow><mtext>Fe</mtext></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mtext>O</mtext></mrow><mrow><mn>3</mn></mrow></msub></mrow></math></span>. This oxidation strategy is based on the Fe-O phase diagram and experimental observations of oxidation beyond FeO. Mass and enthalpy balances for the particle gave its temperature evolution, which was compared with experimental data and state of the art modelling approaches. The numerical overestimation of <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>max</mi></mrow></msub></math></span> in environments with elevated <span><math><msub><mrow><mtext>O</mtext></mrow><mrow><mn>2</mn></mrow></msub></math></span> concentration was addressed via the optimised quantity <span><math><mi>γ</mi></math></span>, which was modelled as piecewise constant, changing once at a predetermined burn time based on experimental measurements of the burn time <span><math><msub><mro

本文提出了单个铁颗粒燃烧的 0D 建模策略。其主要目标是准确表示颗粒温度的演变，包括峰值温度 Tmax 和相关特征燃烧时间 τb 等关键参数，以及各种条件下的氧化动态。为了进一步缩小目前数值模拟与实验观测之间的差距，我们选择了优化方法，而不是纯粹的机理模型。该模型考虑了氧化过程、热传递、固液相变和离解蒸发。粒子内反应速率由外部 O2 扩散结合优化的 O2 吸收还原量 γ 控制，但在燃烧过程结束时则由更充分的经验动力学速率控制。第一个燃烧阶段包括 2Fe+O2→2FeO 反应，随后是两个连续的阶段，分别发生 6FeO+O2→2Fe3O4 和 4Fe3O4+O2→6Fe2O3 反应。这种氧化策略是基于 Fe-O 相图和对 FeO 以外氧化的实验观察。粒子的质量和焓平衡给出了其温度演变过程，并与实验数据和最先进的建模方法进行了比较。通过优化量 γ 解决了在氧气浓度升高的环境中 Tmax 被数值高估的问题，γ 被模拟为片断常数，根据燃烧时间 τb 的实验测量结果，在预定的燃烧时间改变一次。引入了 γ 量减少时刻及其初始值的相关性，两者都与初始粒子直径和气体中的氧气摩尔分数有关。需要进一步完善模型，以提高高温燃烧环境下模拟冷却速率的准确性，因为这种环境下的实验数据尤为缺乏。在另一种情况下，即使假设氧化速率达到最大可能值，也会发现 Tmax 值被低估。这一观察结果促使作者对现有模型中用于计算对流系数的相关性提出质疑，因为对流系数似乎被略微高估了。所提出的简单高效的建模框架已经证明了其潜在的能力，可以在广泛的条件下准确地再现燃烧铁粒子的关键燃烧特征。因此，它将成为模拟异质颗粒反应流的良好起点。

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