Fuel Processing Technology最新文献_第7页

CFD-guided catalytic combustion optimization of CH4/H2/NH3 blends using staged Ni-based catalysts: Insights into NOx mitigation and efficiency enhancement 基于分级镍基催化剂的cfd引导下CH4/H2/NH3混合物的催化燃烧优化：对NOx减排和效率提高的见解

IF 7.7 2区工程技术 Q1 CHEMISTRY, APPLIED

Fuel Processing Technology

Pub Date : 2025-08-29 DOI: 10.1016/j.fuproc.2025.108315

Muhammad Mubashir , Dekui Shen , Muhammad Aurangzeb , Sheeraz Iqbal , Md Shafiullah , Aymen Flah , Habib Kraiem

The decarbonization of industrial combustion systems demands fuel strategies that reduce greenhouse gas emissions while maintaining high efficiency and operational stability. This study explores the catalytic combustion behavior of ternary CH₄/H₂/NH₃ fuel blends using high-fidelity Large Eddy Simulation (LES) integrated with a validated reduced chemical mechanism (51 species, 420 reactions). The focus is to overcome ammonia's inherent limitations: low reactivity, high ignition temperature (> 650 °C), and elevated NO_x formation, by leveraging catalytic surface interactions. A novel staged catalyst configuration based on Ni-Cu/Fe₂O₃ is proposed, with upstream NH₃ decomposition and downstream NO_x reduction zones. Parametric simulations reveal that a 30:30:40 volumetric fuel blend (CH₄:H₂:NH₃) achieves optimal performance, yielding combustion efficiency above 97 %, NO_x emissions below 30 ppm, and NH₃ slip under 15 ppm. Catalyst staging improves performance over uniform coating, reducing NO_x by 79.3 % and NH₃ slip by 56.1 %. Stability maps indicate extended flame anchoring over a wide equivalence ratio range (0.65–1.1) and inlet velocities up to 25 m/s. A comprehensive reaction pathway analysis attributes 65 % of NO_x to fuel NO, 25 % to thermal NO, and 10 % to prompt NO mechanisms. Catalytic activity proves most effective within the 550–650 K surface temperature window. The results highlight a scalable pathway for integrating catalytic combustion in low-carbon energy systems and establish a foundation for future experimental validation. This work offers practical insight for transitioning toward cleaner combustion technologies, particularly in ammonia-assisted hybrid fuels for advanced burners, reformers, and industrial heating applications.

工业燃烧系统的脱碳要求燃料策略在保持高效率和运行稳定性的同时减少温室气体排放。本研究利用高保真大涡模拟（LES）技术，结合已验证的还原化学机制（51种，420种反应），探索了三元CH4/H2/NH3燃料混合物的催化燃烧行为。重点是通过利用催化表面相互作用来克服氨的固有局限性：低反应性、高点火温度（> 650°C）和高NOx生成。提出了一种基于Ni-Cu/Fe2O3的新型分级催化剂结构，上游有NH3分解区，下游有NOx还原区。参数模拟表明，体积配比为30:30:40的燃料混合物（CH4:H2:NH3）达到了最佳性能，燃烧效率超过97%，NOx排放低于30 ppm， NH3滑脱低于15 ppm。催化剂分级改善了均匀涂层的性能，减少了79.3%的氮氧化物和56.1%的NH3滑移。稳定性图显示火焰锚定在宽等效比范围内（0.65-1.1），入口速度可达25米/秒。综合反应途径分析认为，65%的NOx来自燃料NO， 25%来自热NO， 10%来自促NO机制。在550-650 K的表面温度窗内，催化活性最有效。研究结果强调了在低碳能源系统中整合催化燃烧的可扩展途径，并为未来的实验验证奠定了基础。这项工作为向更清洁的燃烧技术过渡提供了实际的见解，特别是在氨辅助混合燃料的先进燃烧器，转化炉和工业加热应用。

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引用次数: 0

Catalytic conversion of eucalyptus pre-hydrolysis liquor-derived xylo-oligosaccharides to furfural using dual-acidic functionalized covalent organic frameworks 双酸功能化共价有机框架催化桉木预水解液衍生低聚木糖转化为糠醛

IF 7.7 2区工程技术 Q1 CHEMISTRY, APPLIED

Fuel Processing Technology

Pub Date : 2025-08-28 DOI: 10.1016/j.fuproc.2025.108317

Peng Gan, Kai Zhang, Jingli Yang, Baobin Wang, Guihua Yang, Chengcheng Qiao, Lei Zhang, Jiachuan Chen

The application of biorefinery technologies to convert xylo-oligosaccharide (XOS) from pulping process into biofuels or high-value chemicals holds significant potential for extending the value chain of the pulp and paper industry, while simultaneously promoting sustainability. In this study, a series of dual-acid functionalized covalent organic frameworks (COFs) were synthesized to catalyze the one-step liquid-phase conversion of XOS into furfural. The results indicated that TAPT-DHPA exhibited exceptional catalytic activity, achieving a furfural yield of 78.6 % at 180 °C for 3 h with 0.16 wt% catalyst. Furthermore, TAPT-DHPA demonstrated excellent stability, maintaining a furfural yield above 77 % after six reuse cycles. Bader charge analysis via VASP software revealed the presence of both Brønsted and Lewis acid active sites in TAPT-DHPA, arising from the ionization of hydrogen in phenolic hydroxyl groups and the strong electron-withdrawing nature of the triazine ring, respectively. These characteristics are key factors in TAPT-DHPA's superior catalytic performance. Density functional theory calculations confirmed that the most favorable pathway for furfural production involves a cyclic anhydride intermediate, with the rate-limiting step being the initial dehydration of D-xylose triggered by proton attack on the 2-OH group. The addition of TAPT-DHPA reduced the activation energy of this rate-limiting step by 54.43 %.

应用生物炼制技术将低聚木糖（XOS）从制浆过程转化为生物燃料或高价值化学品，对于扩大纸浆和造纸工业的价值链具有巨大潜力，同时促进可持续性。本研究合成了一系列双酸功能化共价有机框架（COFs），催化XOS一步液相转化为糠醛。结果表明，TAPT-DHPA具有良好的催化活性，在0.16 wt%的催化剂作用下，180°C反应3 h，糠醛收率为78.6%。此外，TAPT-DHPA表现出优异的稳定性，在重复使用6次后，糠醛收率保持在77%以上。通过VASP软件进行的Bader电荷分析显示，在tpt - dhpa中存在Brønsted和Lewis酸活性位点，它们分别是由酚羟基上氢的电离和三嗪环的强吸电子性质引起的。这些特性是tpt - dhpa具有优异催化性能的关键因素。密度泛函数理论计算证实，最有利的糠醛生产途径涉及环酸酐中间体，限速步骤是质子攻击2-OH基团引发d -木糖的初始脱水。TAPT-DHPA的加入使这一限速步骤的活化能降低了54.43%。

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引用次数: 0

Impact of the type of particle boards on the nitrogen fate during their pyrolysis and combustion 刨花板类型对其热解和燃烧过程中氮命运的影响

IF 7.7 2区工程技术 Q1 CHEMISTRY, APPLIED

Fuel Processing Technology

Pub Date : 2025-08-28 DOI: 10.1016/j.fuproc.2025.108316

Thomas Bertus , Jérôme Lémonon , F. Javier Escudero Sanz , Sylvain Salvador

Particle boards, wastes made out of wood particles bonded with nitrogen-rich adhesives, produce high NOx emissions during combustion, requiring control in biomass grate furnaces. However, the diversity of particle board feedstocks has often been overlooked, and the specific effects of different types have not been studied, despite accounting for over 10 % of the total volume.

This work analyzes nitrogen behavior during combustion of standard, moisture-resistant, and fire-retardant particle boards. The combustion process was investigated as a whole, but also by proceeding separately to pyrolysis and char oxidation experiments. Thermogravimetric analysis and experiments conducted in a cross-fired fixed bed reactor were performed under both air and inert (N2) atmospheres. The nitrogen content in various combustion products (incondensable gases, condensates, and residual solids) was quantified to assess the impact of chemical treatments on nitrogen fate.

Results showed that standard and moisture-resistant particle boards showed comparable combustion behaviors. Notable differences emerged during the combustion of fire-retardant particle boards, likely due to the influence of fire-retardant agents. In these cases, a slower heating rate within the bed and reduced hydrogen cyanide (HCN) emissions were observed compared to the other two types. Across all experiments, most of the nitrogen released was found in condensates

刨花板是由木材颗粒与富氮粘合剂粘合而成的废物，在燃烧过程中产生大量的氮氧化物排放，需要在生物质炉排炉中进行控制。然而，刨花板原料的多样性经常被忽视，尽管占总量的10%以上，但不同类型的具体效果尚未得到研究。本文分析了标准、防潮和阻燃刨花板燃烧过程中氮的行为。燃烧过程作为一个整体进行了研究，但也分别进行了热解和炭氧化实验。在空气和惰性（N2）气氛下，在交叉燃烧固定床反应器中进行了热重分析和实验。对各种燃烧产物（不凝性气体、冷凝物和残余固体）中的氮含量进行了量化，以评估化学处理对氮命运的影响。结果表明，标准刨花板和防潮刨花板的燃烧性能相当。阻燃刨花板在燃烧过程中出现了明显的差异，这可能是由于阻燃剂的影响。在这些情况下，与其他两种类型相比，观察到床层内加热速率较慢，氰化氢（HCN）排放量减少。在所有的实验中，大多数释放的氮都是在凝析油中发现的

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引用次数: 0

Upcycling Waste to Wealth: CuO-SiO₂/reduced graphene nanocomposite from pomegranate peels for one-pot low-temperature conversion of waste oils into valuable fatty acid monomers 将废物转化为财富：将石榴皮中的cuo - sio2 /还原石墨烯纳米复合材料用于一锅低温将废油转化为有价值的脂肪酸单体

IF 7.7 2区工程技术 Q1 CHEMISTRY, APPLIED

Fuel Processing Technology

Pub Date : 2025-08-27 DOI: 10.1016/j.fuproc.2025.108314

Shahenda Mahran , Maria Centeno , Attia Attia , Basudeb Saha

The utilisation of heterogeneous catalysts in producing fatty acid monomers can minimise the separation cost and hence reduce the price of the fatty acid monomers. This study reports for the first time a novel, environmentally benign, highly active copper oxide-silica oxide/reduced graphene oxide (CuO-SiO₂/RGO), heterogeneous nano-catalyst derived from waste pomegranate peels, for the one-pot, low-temperature synthesis of fatty acid monomers from high-acid-value waste vegetable oil (WVO). The synthesised nano-catalyst was extensively characterised using XRD, FT-IR, TEM, SEM, EDX and TGA-DTA. Further, it was utilised to synthesise fatty acid-rich oleic phenoxypropyl acrylate (OPA) monomer from high acid value WVO via a single-step reaction. The process parameters for the synthesis of OPA monomer using CuO-SiO₂/RGO catalyst have been optimised using response surface methodology (RSM) and found to be 8.5:1 reactant molar ratio, 3.5 % (w/w) catalyst loading, 54 °C temperature, and 9.5 h reaction time, where the highest OPA monomer yield was 95.73 % under optimum conditions. The CuO-SiO₂/RGO exhibited stable catalytic performance after regeneration with an OPA yield of 93.1 ± 0.37 % after five consecutive runs. The plausible reaction mechanism unveiled that the direct synthesis of OPA monomer from high acid value WVO occurred through both transesterification and esterification reactions simultaneously on the surface of CuO and SiO2 catalyst supported on RGO sheets. The adaptation of waste pomegranate peels into a high-value CuO-SiO₂/RGO nano-catalyst offers a new direction for clean, one-pot and low-temperature production of sustainable fatty acid monomers from high-acid-value WVO.

利用多相催化剂生产脂肪酸单体可以最大限度地降低分离成本，从而降低脂肪酸单体的价格。本研究首次报道了一种新型的、环保的、高活性的氧化铜-氧化二氧化硅/还原氧化石墨烯（CuO-SiO2/RGO）纳米催化剂，该催化剂来源于废石榴皮，用于一锅低温合成高酸值废植物油（WVO）脂肪酸单体。采用XRD、FT-IR、TEM、SEM、EDX和TGA-DTA对合成的纳米催化剂进行了表征。进一步以高酸值WVO为原料，通过一步反应合成了富脂肪酸油基苯氧丙酯（OPA）单体。采用响应面法（RSM）对CuO-SiO2/RGO催化剂合成OPA单体的工艺参数进行了优化，优化后的工艺参数为8.5:1反应物摩尔比、3.5% （w/w）催化剂负载、54℃温度、9.5 h反应时间，在此条件下，OPA单体收率最高可达95.73%。再生后的CuO-SiO2/RGO具有稳定的催化性能，连续运行5次后，OPA产率为93.1±0.37%。反应机理表明，高酸值WVO在还原氧化石墨烯片上负载CuO和SiO2催化剂表面同时发生酯交换和酯化反应，直接合成OPA单体。将石榴废皮改造成高值CuO-SiO2/RGO纳米催化剂，为高酸值WVO清洁、一锅、低温生产可持续脂肪酸单体提供了新的方向。

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引用次数: 0

Numerical study on stretch extinction mechanism of NH3/H2/air laminar counterflow premixed flames NH3/H2/空气层流逆流预混火焰拉伸熄灭机理的数值研究

IF 7.7 2区工程技术 Q1 CHEMISTRY, APPLIED

Fuel Processing Technology

Pub Date : 2025-08-27 DOI: 10.1016/j.fuproc.2025.108319

Wenxuan Zhou , Yinhu Kang , Jiuyi Zhang , Haoran Wang , Xiaomei Huang , Xiaofeng Lu

Ammonia and hydrogen are two most promising carbon-free fuels emerging in recent years, and their co-combustion is well recognized as an efficient approach to solve the issues associated with ammonia's poor combustion behaviors. This study emphasizes fundamentally the combustion properties, particularly the stretch-induced extinction limit as well as the underlying physical mechanism of the NH₃/H₂/air laminar counterflow premixed flames by carrying out simulations with detailed fuel chemistry and transport models. The results demonstrate that hydrogen addition significantly extends the ammonia flame extinction strain rate, with the equivalence ratio corresponding to the maximum extinction strain rate shifting toward leaner stoichiometry as hydrogen addition increases. The combination of thermal, chemical, and transport effects of hydrogen enhances the NH₃/H₂ premixed flame stability. More specifically, the contribution of thermal effect to extinction prevails under the fuel-rich condition, decreasing with the decrement of equivalence ratio. The effective Lewis number of the premixture is responsible for the distinct thermal effect response behaviors in fuel-lean condition compared with the stoichiometric and rich conditions. By comparatively analyzing chemical kinetics and flame structure between the strongly-stable and near-extinction flames, it elucidates the governing chemical pathways and critical radical interactions responsible for the NH₃/H₂ stretched premixed flame extinction.

氨和氢是近年来出现的两种最有前途的无碳燃料，它们的共燃烧被认为是解决氨燃烧性能差问题的有效途径。本研究通过详细的燃料化学和输运模型进行模拟，从根本上强调了NH3/H2/空气层流逆流预混火焰的燃烧特性，特别是拉伸致灭极限以及潜在的物理机制。结果表明，氢的加入显著地延长了氨火焰熄灭应变速率，随着氢的添加量的增加，最大熄灭应变速率对应的当量比向更小的化学计量量偏移。氢的热、化学和输运效应共同增强了NH3/H2预混料的火焰稳定性。更具体地说，热效应对消光的贡献在富燃料条件下普遍存在，随着当量比的减小而减小。预混料的有效路易斯数是造成贫油条件下与富油条件下不同的热效应响应行为的主要原因。通过对比分析强稳定火焰和近熄灭火焰的化学动力学和火焰结构，阐明了NH3/H2拉伸预混火焰熄灭的控制化学途径和临界自由基相互作用。

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引用次数: 0

Nitrogen incorporation in SAPO-34: How urea etching improves catalyst lifetime and selectivity 氮在SAPO-34中的掺入：尿素蚀刻如何提高催化剂寿命和选择性

IF 7.7 2区工程技术 Q1 CHEMISTRY, APPLIED

Fuel Processing Technology

Pub Date : 2025-08-26 DOI: 10.1016/j.fuproc.2025.108318

Hossein Mozafari Khalafbadam, Jafar Towfighi Darian, Masoud Safari Yazd

Urea etching of SAPO-34 offers an effective route to enhance its catalytic performance in the methanol-to-olefins (MTO) process. This work examines the effects of nitrogen doping and mesoporosity enhancement on SAPO-34's physicochemical and catalytic properties through combined experimental and theoretical methods, including XRD, FTIR, HR-XPS, NH₃-TPD, molecular dynamics (MD) simulations, and performance testing. HR-XPS confirms successful nitrogen incorporation, showing increased CN and NC species with reduced CSi and NSi bonds. XRD and FE-SEM reveal decreased crystallinity and particle size, contributing to higher surface area and mesoporosity. NH₃-TPD indicates moderated strong acid sites and increased weak acid sites, optimizing the acidity profile for improved ethylene selectivity and coke resistance. MD simulations show that nitrogen doping stabilizes methanol conversion steps and suppresses coke precursor formation, prolonging catalyst life. Catalytic tests demonstrate that urea-etched SAPO-34 (SP-UN) surpasses conventional SAPO-34 (SP), achieving higher ethylene selectivity (57.42 %), sustaining high selectivity for over 420 min, and exhibiting slower deactivation. The synergy of framework stabilization, balanced acidity, and enhanced diffusion properties significantly boosts SAPO-34's efficiency and durability in MTO applications.

尿素蚀刻是提高SAPO-34在甲醇制烯烃（MTO）过程中催化性能的有效途径。本文通过XRD、FTIR、HR-XPS、NH3-TPD、分子动力学（MD）模拟和性能测试等实验与理论相结合的方法，研究了氮掺杂和介孔增强对SAPO-34理化性能和催化性能的影响。HR-XPS证实了氮的成功结合，显示CN和NC物种增加，CSi和NSi键减少。XRD和FE-SEM表明，结晶度和颗粒尺寸减小，导致比表面积和介孔率增大。NH3-TPD抑制了强酸位点，增加了弱酸位点，优化了酸度分布，提高了乙烯选择性和抗焦性。MD模拟表明，氮掺杂稳定了甲醇转化步骤，抑制了焦炭前驱体的形成，延长了催化剂的寿命。催化测试表明，尿素蚀刻SAPO-34 （SP- un）优于传统SAPO-34 (SP)，实现了更高的乙烯选择性（57.42%），保持了超过420分钟的高选择性，并且表现出更慢的失活。框架稳定性、平衡酸度和增强扩散性能的协同作用显著提高了SAPO-34在MTO应用中的效率和耐久性。

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引用次数: 0

Effect of transition metal on the physical and hydrogen storage properties of the dynamically stable novel ARhH3 (A = Mg, Ca, and Sr) hydrides for solid-state hydrogen storage application: A DFT and AIMD study 过渡金属对动态稳定新型ARhH3 （A = Mg, Ca, Sr）氢化物物理和储氢性能的影响：DFT和AIMD研究

IF 7.7 2区工程技术 Q1 CHEMISTRY, APPLIED

Fuel Processing Technology

Pub Date : 2025-08-22 DOI: 10.1016/j.fuproc.2025.108312

Md. Rabbi Talukder , Md Rasidul Islam

A thorough examination of the physical and hydrogen storage properties of novel ARhH₃ (A = Mg, Ca, and Sr) hydrides employs first-principles Density Functional Theory. The mechanical, dynamic, thermodynamic, and phase stability of ARhH₃ hydrides were validated by assessing the Born stability criteria, phonon spectra, formation energies, and tolerance factors, respectively. Both the PBE and HSE06 functionals revealed that each of the entitled perovskites exhibits metallic character (E_g = 0 eV), showcasing remarkable conductivity that boosts charge transfer and facilitates the efficient (de)hydrogenation kinetics. Optical functions exhibited great potency in both the visible and UV spectra. The Cauchy pressure, Pugh's, and Poisson's ratios revealed the ductile nature of ARhH₃ perovskites. Furthermore, these perovskites exhibit excellent mechanical properties, including Young's modulus of 43.51–127.76 GPa, machinability index of 2.13–11.76, melting temperature of 1483.98–1684.06 K, sound velocity of 1945.51–3452.84 ms⁻¹, and notable anisotropic behavior. The thermal stability of these hydrides was confirmed by the thermodynamic evaluations and AIMD simulations. MgRhH₃, CaRhH_3, and SrRhH₃ demonstrated substantial gravimetric hydrogen storage capacities of 2.34, 2.07, and 1.56 wt%, as well as volumetric storage capacities of 117.65, 103.14, and 93.36 gH₂/L, respectively. Interestingly, the hydrogen desorption temperatures for MgRhH₃, CaRhH_3, and SrRhH₃ are recorded at 481 K, 531 K, and 493 K, respectively, enabling them to be highly suitable for practical solid-state hydrogen storage applications.

采用第一性原理密度泛函理论对新型ARhH3 （A = Mg， Ca和Sr）氢化物的物理和储氢性能进行了全面的研究。通过计算Born稳定性标准、声子谱、形成能和容差系数，分别验证了ARhH3氢化物的力学稳定性、动力学稳定性、热力学稳定性和相稳定性。PBE和HSE06官能团都表明，每一种钙钛矿都具有金属性质（Eg = 0 eV），表现出显著的导电性，促进电荷转移，促进有效的（脱）氢化动力学。光学函数在可见光谱和紫外光谱中都表现出很强的效力。柯西压力、皮尤和泊松比值揭示了ARhH3钙钛矿的延展性。此外，这些钙钛矿具有优异的力学性能，杨氏模量为43.51 ~ 127.76 GPa，可切削性指数为2.13 ~ 11.76，熔化温度为1483.98 ~ 1684.06 K，声速为1945.51 ~ 3452.84 ms−1，各向异性行为显著。热力学评价和AIMD模拟证实了这些氢化物的热稳定性。MgRhH3、CaRhH3和SrRhH3的重量储氢容量分别为2.34%、2.07和1.56 wt%，体积储氢容量分别为117.65、103.14和93.36 gH2/L。有趣的是，MgRhH3、CaRhH3和SrRhH3的氢解吸温度分别为481 K、531 K和493 K，这使得它们非常适合实际的固态储氢应用。

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引用次数: 0

Auto-ignition characteristics and kinetic modeling study of PODE3/n-heptane blends PODE3/正庚烷共混物的自燃特性及动力学建模研究

IF 7.7 2区工程技术 Q1 CHEMISTRY, APPLIED

Fuel Processing Technology

Pub Date : 2025-08-20 DOI: 10.1016/j.fuproc.2025.108311

Yuwei Zhao , Yingtao Wu , Jing Zou , Wenxiu Zheng , Chenglong Tang , Xiaochen Wang , Tianlin Niu

Polyoxymethylene dimethyl ethers (PODE_n) are promising oxygenated additives for diesel engines due to their high cetane number and low soot emissions. However, the auto-ignition characteristics of PODE₃ blended with diesel surrogate fuels like n-heptane remain unclear, especially under low-to-intermediate temperature conditions (600–1000 K). In this work, the ignition delay times (IDTs) of PODE₃/n-heptane blends (10–40 % PODE₃ molar fraction) were measured in a rapid compression machine (RCM) under stoichiometric conditions (φ = 1.0), pressure of 10 bar, and temperatures ranging from 600 to 1000 K. Results show that the IDT decreases significantly with higher PODE₃ content, particularly above 800 K. While below 700 K, the effect of PODE₃ addition on the IDTs was less pronounced. A merged kinetic model combining validated PODE₃ and n-heptane mechanisms accurately captured the IDT trends with varying fuel compositions and their negative temperature coefficient (NTC) behaviors. Kinetic analyses revealed that PODE₃ accelerates n-heptane's first-stage ignition by enhancing radical accumulation (e.g., ȮH) through H-atom abstraction. Sensitivity analysis identified HȮ2 radical dynamics as critical in controlling system reactivity, with PODE₃ exhibiting a stronger promotion effect than n-heptane at higher temperatures. Reaction pathway analysis further indicated that temperature elevation shifts fuel consumption toward PODE₃-dominated β-scission reactions, generating CH₂O and H₂O₂, which decompose to ȮH radicals and accelerate ignition. These findings provide critical insights into optimizing PODE₃-blended fuels for advanced engine designs.

聚氧二甲基醚（PODEn）具有十六烷值高、烟尘排放低的特点，是一种很有前途的柴油机氧合添加剂。然而，PODE3与柴油替代燃料（如正庚烷）混合的自燃特性尚不清楚，特别是在低至中温条件下（600-1000 K）。在化学计量条件（φ = 1.0）、压力为10 bar、温度为600 ~ 1000 K下，在快速压缩机（RCM）上测量了PODE3/正庚烷共混物（PODE3摩尔分数为10 ~ 40%）的点火延迟时间（IDTs）。结果表明，随着PODE3含量的增加，IDT显著降低，特别是在800k以上。在700 K以下，添加PODE3对IDTs的影响不明显。结合验证的PODE3和正庚烷机理的合并动力学模型准确地捕获了不同燃料成分及其负温度系数（NTC）行为的IDT趋势。动力学分析表明，PODE3通过h原子抽离促进自由基积累（如ȮH），加速了正庚烷的一级点火。灵敏度分析发现HȮ2自由基动力学是控制体系反应性的关键，在较高温度下，PODE3比正庚烷表现出更强的促进作用。反应路径分析进一步表明，温度升高使燃料消耗转向以pode3为主的β-裂解反应，生成CH2O和H2O2， CH2O和H2O2分解为ȮH自由基，加速着火。这些发现为优化用于先进发动机设计的pode3混合燃料提供了重要见解。

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引用次数: 0

A study on the co-firing of ammonia, hydrogen, and methanol with natural gas in a 100 MW NGCC process for carbon neutrality 100 MW NGCC工艺中氨、氢、甲醇与天然气共烧的碳中和研究

IF 7.7 2区工程技术 Q1 CHEMISTRY, APPLIED

Fuel Processing Technology

Pub Date : 2025-08-19 DOI: 10.1016/j.fuproc.2025.108313

Jeongjae Oh , Inhye Kim , Minsuk Im , Dongwoo Kang , Sunghyun Cho

This study proposes a co-firing strategy involving ammonia, hydrogen, and methanol with natural gas in a 100 MW natural gas combined cycle (NGCC) power plant to reduce carbon dioxide emissions. Simulations were performed to assess fuel consumption, CO₂ and NOₓ emissions, and economic feasibility across different co-firing ratios. Co-firing hydrogen showed the most significant CO₂ reduction but resulted in increased NOₓ emissions. Ammonia and methanol co-firing moderately reduced CO₂ emissions and led to lower flue gas temperatures and NOₓ formation. Although co-firing is currently more expensive than using natural gas alone, techno-economic assessments under net-zero scenarios for 2030 and 2050 suggest improved cost competitiveness. With carbon taxes and fuel price changes, hydrogen becomes more economically viable by 2050, and methanol approaches the cost of natural gas. The results provide benchmarks for clean fuel integration in fossil-based power generation and highlight trade-offs between emissions and economic performance. This study contributes to the development of sustainable combustion strategies and supports policy and technology planning for decarbonized power systems.

本研究提出了在100兆瓦天然气联合循环（NGCC）发电厂中，氨、氢和甲醇与天然气共烧的策略，以减少二氧化碳的排放。模拟评估了不同共燃比下的燃料消耗、CO₂和NOₓ排放以及经济可行性。共烧氢气的CO₂减少效果最显著，但导致NOₓ排放量增加。氨和甲醇共烧适度减少了CO₂的排放，并导致了较低的烟气温度和NOₓ的形成。虽然目前共烧比单独使用天然气更昂贵，但在2030年和2050年净零情景下的技术经济评估表明，成本竞争力有所提高。随着碳税和燃料价格的变化，到2050年，氢在经济上变得更加可行，甲醇的成本接近天然气。研究结果为清洁燃料在化石燃料发电中的整合提供了基准，并突出了排放与经济绩效之间的权衡。该研究有助于制定可持续燃烧策略，并为脱碳电力系统的政策和技术规划提供支持。

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引用次数: 0

Nano-molecular response of bituminous coal to ScCO₂ at different stage: Experiments and ReaxFF-MD/DFT insights 不同阶段烟煤对ScCO 2的纳米分子响应：实验和ReaxFF-MD/DFT见解

IF 7.7 2区工程技术 Q1 CHEMISTRY, APPLIED

Fuel Processing Technology

Pub Date : 2025-08-18 DOI: 10.1016/j.fuproc.2025.108305

Kui Dong , Jianhua Xiang , Shaoqi Kong , Bingyi Jia , Zhiyu Niu

The interaction between supercritical CO₂ (ScCO₂) and coal alters the physicochemical properties of the coal in a staged manner. This study quantitatively investigates the nano-molecular structural response of bituminous to ScCO₂ exposure using a combination of experiments and ReaxFF-MD/DFT simulations. The results show that:In the swelling stage, the coal matrix expanded and early radical formation occurred, leading to a reduction in intramolecular pore volume from 0.0326 to 0.0318 cm³/g, while intermolecular pores increased from 0.0119 to 0.0145 cm³/g, Car-Car from 145 to 149, Cal-H from 103 to 92, weak van der Waals and hydrogen bonds were cleaved. In the dissolution stage, aliphatic chains degraded and oxygen-containing groups formed, intramolecular and intermolecular pores expanded to 0.0334 and 0.0165 cm³/g, respectively, increasing Car–Car bonds to 150, and Cal-H to 89, electron density recovered with the development of aromatic conjugation and polar groups In the rearrangement stage, radicals recombined into new aromatics, compressing intermolecular pores to 0.0160 cm³/g, while intramolecular pores increased to 0.0346 cm³/g, reducing Car–Car bonds to 142 and Cal-H to 84, electrostatic potential strengthened, indicating molecular stabilization.This work provides a novel, stage-specific, and quantitatively supported mechanism of bituminous evolution under ScCO₂ conditions, offering theoretical insight into molecular-scale optimization strategies for CO₂-ECBM.

超临界CO₂（ScCO₂）与煤的相互作用使煤的物理化学性质发生阶段性改变。本研究采用实验和ReaxFF-MD/DFT模拟相结合的方法，定量研究了沥青对ScCO 2暴露的纳米分子结构响应。结果表明：在膨胀阶段，煤基体膨胀并发生早期自由基形成，导致分子内孔体积由0.0326减小至0.0318 cm3/g，分子间孔由0.0119增大至0.0145 cm3/g， Car-Car由145增大至149，Cal-H由103增大至92，弱范德华键和氢键断裂；在溶解阶段，脂肪链降解，含氧基团形成，分子内孔和分子间孔分别扩大到0.0334和0.0165 cm3/g， Car-Car键增加到150个，Cal-H键增加到89个，电子密度随着芳香偶联和极性基团的发展而恢复。重排阶段，自由基重新结合形成新的芳烃，分子间孔压缩到0.0160 cm3/g，分子内孔增加到0.0346 cm3/g。Car-Car键减少到142，Cal-H键减少到84，静电电位增强，表明分子稳定。这项工作提供了一种新的、特定阶段的、定量支持的ScCO 2条件下沥青演化机制，为CO 2 -ECBM的分子尺度优化策略提供了理论见解。

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引用次数: 0