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Study on the migration and adsorption characteristics of barium ions in plastic concrete antifouling barriers 钡离子在塑料混凝土防污屏障中的迁移和吸附特性研究
IF 6.9 2区 环境科学与生态学 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-10-26 DOI: 10.1016/j.psep.2024.10.102
Longjin Jiao , Jianguo Chen , Peng Ge , Haoqing Xu , Wenyang Zhang , Nan Zhang , Aizhao Zhou
The urgent need to address barium residue contamination sites is evident. Vertical antifouling barriers effectively prevent the outward spread of pollutants. However, the composition of barrier materials impacts the migration and adsorption behavior of contaminants. To explore the convection-dispersion-adsorption patterns of heavy metal barium in plastic concrete vertical antifouling barriers (comprising GS solidifying material, bentonite, and aggregate) at different mixing ratios, soil column tests and Batch tests were conducted. These tests determined the transport parameters of barium ions under varying bentonite content and water-cement ratios, comparing the retarding factors of barium ions in plastic concrete between the two experiments. The findings suggest that as the water-cement ratio and bentonite content increase, the effective diffusion coefficient and tortuosity factor of chloride ions in the samples also increase. The retarding factors decreases with a higher water-cement ratio but increases with greater bentonite content. Additionally, the retarding factors obtained from the Batch test exceeds that from the soil column test. These research outcomes contribute to optimizing the design of antifouling barriers, enhancing their effectiveness in managing barium residue contamination sites.
解决钡残留物污染场地问题的迫切性显而易见。垂直防污屏障可有效防止污染物向外扩散。然而,屏障材料的成分会影响污染物的迁移和吸附行为。为了探索重金属钡在不同混合比例的塑料混凝土垂直防污屏障(由 GS 固化材料、膨润土和骨料组成)中的对流-分散-吸附模式,我们进行了土柱试验和批量试验。这些试验测定了钡离子在不同膨润土含量和水灰比条件下的迁移参数,并比较了两次试验中钡离子在塑料混凝土中的阻滞因子。研究结果表明,随着水灰比和膨润土含量的增加,样品中氯离子的有效扩散系数和曲折系数也随之增加。水灰比越大,阻滞因子越小,但膨润土含量越高,阻滞因子越大。此外,批量试验获得的阻滞因子超过了土柱试验获得的阻滞因子。这些研究成果有助于优化防污屏障的设计,提高其在管理钡残留物污染场地方面的有效性。
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引用次数: 0
Assessment of the polygeneration approach in wastewater treatment plants for enhanced energy efficiency and green hydrogen/ammonia production 评估污水处理厂的多联产方法,以提高能源效率和绿色氢气/氨气生产
IF 6.9 2区 环境科学与生态学 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-10-26 DOI: 10.1016/j.psep.2024.10.077
Mohammad Alrbai , Sameer Al-Dahidi , Loiy Al-Ghussain , Bashar Shboul , Hassan Hayajneh , Ali Alahmer
Wastewater treatment plants (WWTPs) offer opportunities to optimize resource utilization and enhance energy efficiency. This study provides a comprehensive analysis of using the polygeneration approach in WWTPs to reduce grid energy dependence, optimize energy distribution, and utilize surplus energy for hydrogen (H2) and ammonia (NH3) production. Several models were employed, including photovoltaic (PV) cells, parabolic trough collectors (PTCs), steam methane reforming, and polymer electrolyte membranes, to assess the feasibility of this approach. Three scenarios were evaluated and compared: Scenario 1 (Baseline) represents the current situation, Scenario 2 maximizes the Net Present Value (NPV), and Scenario 3 minimizes NH3 production costs. Real data from As-Samra WWTP in Jordan was used to accurately assess the feasibility of each scenario. The results show that Scenario 2 offers the highest profitability and efficiency, with a NPV of 87.48 million USD and an annual NH3 production of 15,417 tons, reducing both grid dependency and biogas fuel consumption. Both Scenarios 2 and 3 demonstrate the ability to meet thermal demands efficiently while generating significant revenue from NH3 production. Scenario 3, in particular, achieves competitive H2 and NH3 production costs. Environmentally, Scenario 2 significantly reduces annual greenhouse gas emissions by 12.66 kilotons of CO2eq, with near-zero carbon intensity for thermal energy due to solar reliance. In conclusion, the polygeneration approach offers a promising pathway for WWTPs to achieve greater sustainability, economic gains, and reduced environmental impact, providing valuable insights for decision-makers.
污水处理厂(WWTPs)提供了优化资源利用和提高能源效率的机会。本研究全面分析了在污水处理厂使用多联产方法来减少对电网能源的依赖、优化能源分配以及利用剩余能源生产氢气(H2)和氨气(NH3)的情况。我们采用了多种模型,包括光伏电池、抛物槽式集热器、蒸汽甲烷转化和聚合物电解质膜,以评估这种方法的可行性。对三种方案进行了评估和比较:方案 1(基准)代表当前情况,方案 2 使净现值 (NPV) 最大化,方案 3 使 NH3 生产成本最小化。约旦 As-Samra 污水处理厂的真实数据被用来准确评估每种方案的可行性。结果表明,方案 2 具有最高的盈利能力和效率,净现值为 8748 万美元,年 NH3 产量为 15417 吨,既减少了对电网的依赖,又降低了沼气燃料消耗。方案 2 和方案 3 都证明了在高效满足热需求的同时,还能从 NH3 生产中获得可观收入的能力。尤其是方案 3,其 H2 和 NH3 生产成本均具有竞争力。在环境方面,方案 2 显著减少了每年 12.66 千吨二氧化碳当量的温室气体排放,由于依赖太阳能,热能的碳强度几乎为零。总之,多联产方法为污水处理厂实现更高的可持续性、经济收益和减少对环境的影响提供了一条可行的途径,为决策者提供了宝贵的见解。
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引用次数: 0
Mechanism of microwave-assisted coal desulfurization with urea peroxide 过氧化脲微波辅助煤炭脱硫的机理
IF 6.9 2区 环境科学与生态学 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-10-26 DOI: 10.1016/j.psep.2024.10.086
Hai Yang , Jin Liu , Bo Zhang , Tao Cheng , Debing Zou , Xing Lv
To effectively remove organic sulfur from coal for higher resource efficiency, an innovative microwave-assisted urea peroxide for desulfurization system was designed. The experimental group with different microwave frequencies and the conventional pyrolysis control group were set up to prove the desulfurization effect of microwave in coordination with urea peroxide. The experimental results showed that under 1000 W microwave irradiation and the promotion of urea peroxide, the desulfurization efficiency can reach 67.29 %, with an increase of 38.32 % while the conventional pyrolysis is only 28.97 %. According to the Fourier transform infrared (FTIR) analysis, the effectiveness of microwave coordination with urea peroxide for desulfurization is explained from macroscopic point of view. Benzylidene thiol, dibenzyl sulfide, and dibenzyl disulfide were selected as model compounds for the quantum chemical calculation. The simulation results demonstrated that the changes in the pathway energy barriers for desulfurization align with the experimental material transformations, confirming the accuracy of the simulation. The sulfur-containing bonds of mercaptans will be destroyed to form hydrogen sulfide, and the undestroyed bonds will remain in the organic matter. After being oxidized, the sulfur-containing bond will break to form a water-soluble sulfonic acid free radical. The unoxidized sulfur bonds of thioethers will be destroyed to generate unstable phenyl free radicals and free sulfur radicals. To achieve stability, phenyl free radicals can pair to form diphenylethane or combine with other radicals (such as •H). In contrast, sulfur free radicals can only react with hydrogen radicals to form hydrogen sulfide. However, the limited availability of hydrogen radicals in the system restricts the desulfurization efficiency. After oxidation by urea peroxide, the thioethers will form sulfones. The sulfur-containing bonds will be fractured and directly generate phenyl and sulfur dioxide, which reduces the dependence on hydrogen free radicals. The three-dimensional desulfurization path of microwave collaboration with urea peroxide experiment was simulated and converted to the analytical bond breaking and formation mechanism. This study proved that microwave synergizes with urea peroxide can intensify the desulfurization process. It provides a high-efficiency method for the clean and green utilization of coal, which is conducive to supporting environmentally sustainable development.
为有效去除煤炭中的有机硫,提高资源利用效率,设计了一种创新的微波辅助过氧化脲脱硫系统。为了证明微波与过氧化脲协同作用的脱硫效果,实验组设置了不同微波频率的实验组和常规热解对照组。实验结果表明,在 1000 W 微波辐照和过氧化脲的促进下,脱硫效率可达 67.29 %,比常规热解提高了 38.32 %,而常规热解仅为 28.97 %。根据傅立叶变换红外(FTIR)分析,微波与过氧化脲配位的脱硫效果从宏观角度得到了解释。量子化学计算选择了亚苄基硫醇、二苄基硫醚和二苄基二硫醚作为模型化合物。模拟结果表明,脱硫路径能垒的变化与实验材料的转化一致,证实了模拟的准确性。硫醇的含硫键会被破坏形成硫化氢,未被破坏的键会留在有机物中。被氧化后,含硫键会断裂,形成水溶性磺酸自由基。硫醚中未氧化的硫键会被破坏,生成不稳定的苯基自由基和游离硫自由基。为了达到稳定性,苯基自由基可以配对形成二苯基乙烷或与其他自由基(如-H)结合。相反,硫自由基只能与氢自由基反应生成硫化氢。然而,系统中氢自由基的有限性限制了脱硫效率。过氧化脲氧化后,硫醚会形成砜。含硫键断裂后会直接生成苯基和二氧化硫,从而减少了对氢自由基的依赖。模拟了微波协同过氧化脲实验的三维脱硫路径,并将其转换为分析键的断裂和形成机理。该研究证明,微波与过氧化脲协同作用可强化脱硫过程。它为煤的清洁绿色利用提供了一种高效方法,有利于支持环境可持续发展。
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引用次数: 0
Insights into the relationship between Nitrilotri(methylphosphonic acid) (NTMP) adsorption and physicochemical properties of iron oxides 硝基三(甲基膦酸)(NTMP)吸附与铁氧化物理化性质之间关系的启示
IF 6.9 2区 环境科学与生态学 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-10-26 DOI: 10.1016/j.psep.2024.10.103
Jun Wan , Runnian Gao , Xiaonan Feng
Non-reactive phosphorus (e.g., phosphonate) contributes to eutrophication, while little attention has been paid to its control. The iron-based materials are highly efficient in orthophosphate removal from water, while the correlation between their physicochemical properties and selective phosphonate (e.g. Nitrilotri(methylphosphonic acid) (NTMP)) adsorption is still unclear. In this study, Fe3O4 (magnetite), FeOOH (goethite) and Fe2O3 (hematite) with different crystal structures, particle sizes and surface area were synthesized for NTMP adsorption. The physicochemical properties of the three kinds of iron oxides were characterized. The batch experiments were applied to explore the NTMP adsorption and desorption performance. The maximum adsorption capacity of NTMP on Fe3O4, FeOOH and Fe2O3 were 4.14, 1.91 and 0.99 mg-P/g, respectively. Results implied the crystal structure and surface area of iron oxides determined the maximum NTMP adsorption capacity. The NTMP adsorption on the three iron oxides was spontaneous, endothermic and randomness increase. The iron oxides showed high selectivity towards NTMP adsorption in water containing anions, while the co-existing Ca2+ and Mg2+ remarkably increased the adsorption capacity. The successive adsorption-desorption cycles suggested a favorable reusability of the above iron oxides and a high NTMP desorption efficiency. The specific NTMP adsorption capacity followed the sequence of FeOOH > Fe2O3 > Fe3O4, and was highly dependent on surface OH proportion. The NTMP adsorption mechanism was mainly attributed to inner-sphere complexation. This study provides insights into the iron-based adsorbents design for selective phosphonate adsorption in the future.
非反应性磷(如膦酸盐)会导致水体富营养化,但对其控制却关注甚少。铁基材料能高效去除水中的正磷酸盐,但其理化性质与选择性膦酸盐(如氮基三(甲基膦酸)(NTMP))吸附之间的相关性仍不清楚。本研究合成了具有不同晶体结构、粒度和表面积的 Fe3O4(磁铁矿)、FeOOH(鹅铁矿)和 Fe2O3(赤铁矿),用于吸附 NTMP。对三种铁氧化物的物理化学性质进行了表征。采用批量实验探讨了 NTMP 的吸附和解吸性能。NTMP在Fe3O4、FeOOH和Fe2O3上的最大吸附容量分别为4.14、1.91和0.99 mg-P/g。结果表明,铁氧化物的晶体结构和表面积决定了 NTMP 的最大吸附容量。NTMP 在三种铁氧化物上的吸附是自发的、内热的和随机增加的。铁氧化物在含有阴离子的水中对 NTMP 的吸附具有很高的选择性,而同时存在的 Ca2+ 和 Mg2+ 则显著提高了吸附容量。连续的吸附-解吸循环表明,上述氧化铁具有良好的重复利用性和较高的 NTMP 解吸效率。特定的 NTMP 吸附能力遵循 FeOOH > Fe2O3 > Fe3O4 的顺序,并与表面 OH- 的比例高度相关。NTMP的吸附机理主要归因于内球络合。该研究为今后选择性吸附膦酸盐的铁基吸附剂设计提供了启示。
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引用次数: 0
Data-driven Bayesian risk assessment of factors influencing the severity of marine accidents in port areas 对影响港区海上事故严重性的因素进行数据驱动的贝叶斯风险评估
IF 6.9 2区 环境科学与生态学 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-10-26 DOI: 10.1016/j.psep.2024.10.074
Mehmet Kaptan, Ozan Bayazit
The most prevalent types of ship accidents in port areas are allisions, collisions, and groundings. A comprehensive risk assessment is needed to prevent and mitigate these accidents and their consequences. This study evaluates the risk of such accidents in port areas by presenting a model that elucidates the relationship between risk-identifying factors (RIFs) and accident severity. In this context, the RIFs are determined by analyszing the reports of 528 accidents that occurred in port areas between 1995 and 2023. Subsequently, the model is created by analysing the data derived from these reports using the Tree Augmented Naive Bayes (TAN) algorithm, which is an approach of the data-driven Bayesian network method. The findings of the study indicate that accident type, wind, ship age, and vessel type are the most influential factors in predicting the severity of accidents in port areas. It is thought that the model will assist port authorities in identifying operational risks contributing to accidents and in formulating preventive regulations.
港区最常见的船舶事故类型是碰撞、相撞和搁浅。为了预防和减轻这些事故及其后果,需要进行全面的风险评估。本研究通过提出一个模型,阐明风险识别因素(RIFs)与事故严重性之间的关系,对港区此类事故的风险进行评估。在此背景下,通过分析 1995 年至 2023 年期间在港口地区发生的 528 起事故的报告,确定了风险识别因素。随后,利用数据驱动贝叶斯网络方法中的树状增强奈维贝叶斯(TAN)算法分析这些报告中的数据,创建模型。研究结果表明,事故类型、风力、船龄和船舶类型是预测港区事故严重程度的最有影响力的因素。据认为,该模型将有助于港口当局识别导致事故的操作风险,并制定预防性法规。
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引用次数: 0
Electronic synergy between NiCo2O4 and adjacent carbon defects to enhance styrene cracking activity for styrene-saturated activated carbon regeneration 镍钴氧化物与相邻碳缺陷之间的电子协同作用可提高苯乙烯饱和活性炭再生中的苯乙烯裂解活性
IF 6.9 2区 环境科学与生态学 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-10-24 DOI: 10.1016/j.psep.2024.10.063
Zixiang Gao , Guoqiang Li , Jun Liu , Guojie Zhang , Yuqiong Zhao , Ying Wang
The design and construction of catalysts featuring abundant electron transfer and defect structures for the regeneration of styrene-saturated activated carbon (AC) pose a significant challenge. This paper presents successful preparation of a regenerated adsorbent with synergistic catalytic active sites of NiCo2O4 spinel and carbon defects using a simple impregnation method. Enhanced catalytic activity is attributed to the electronic synergy between NiCo2O4 and carbon defects in 2.5Ni-2.5Co-900, involving substantial electron transfers, abundant acidic sites, and strong reducibility. Reactive oxygen species and the robust oxygen transfer facilitate the deep oxidation of intermediates and carbon elimination. The optimized regenerated adsorbent achieved a styrene adsorption capacity of 446.4 mg/g with a recovery of 92.4 % of the fresh sample, which is 1.5 times higher than 5Ni-900 and about 1.8 times higher than the unmodified regenerated activated carbon sample, RAC-900. The mechanism of styrene cracking and the evolution of intermediates were investigated using thermogravimetric-infrared coupling, and the effects of catalytic temperature and active sites on styrene cracking, deep oxidation of intermediates, and elimination of carbon deposits were explored. Kinetic analysis demonstrated that the adsorption of styrene on regenerated samples entailed a multifaceted process integrating both physical and chemical adsorption. The significance of chemical adsorption became increasingly evident as the concentration of defective sites grew. Intra-pore diffusion is the main determining step of the adsorption process. After five cycles, the adsorption capacity of 2.5Ni-2.5Co-900 decreased to below 25 %, suggesting promising strategies to overcome challenges of regenerating styrene-saturated AC.
设计和构建具有丰富电子传递和缺陷结构的催化剂,用于苯乙烯饱和活性炭(AC)的再生,是一项重大挑战。本文采用简单的浸渍法成功制备了一种再生吸附剂,该吸附剂具有 NiCo2O4 尖晶石和碳缺陷的协同催化活性位点。催化活性的增强归因于 2.5Ni-2.5Co-900 中 NiCo2O4 与碳缺陷之间的电子协同作用,包括大量的电子转移、丰富的酸性位点和强还原性。活性氧物种和强大的氧传递促进了中间产物的深度氧化和碳消除。优化后的再生吸附剂对苯乙烯的吸附量达到 446.4 mg/g,对新鲜样品的回收率为 92.4%,是 5Ni-900 的 1.5 倍,是未改性再生活性炭样品 RAC-900 的约 1.8 倍。利用热重-红外耦合技术研究了苯乙烯裂解和中间产物演化的机理,并探讨了催化温度和活性位点对苯乙烯裂解、中间产物深度氧化和碳沉积消除的影响。动力学分析表明,再生样品对苯乙烯的吸附是一个集物理吸附和化学吸附于一体的多元过程。随着缺陷点浓度的增加,化学吸附的重要性日益明显。孔内扩散是吸附过程的主要决定步骤。经过五个循环后,2.5Ni-2.5Co-900 的吸附容量降至 25% 以下,这为克服再生苯乙烯饱和交流电的挑战提供了可行的策略。
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引用次数: 0
Performance and hydration mechanism of MSWI FA-barium slag-based all-solid waste binder 基于 MSWI FA 钡渣的全固体废物粘结剂的性能和水化机理
IF 6.9 2区 环境科学与生态学 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-10-24 DOI: 10.1016/j.psep.2024.10.093
Guocui Li , Keqing Li , Tong Zhao , Siqi Zhang , Deping Chen , Zeping Wu , Bo Zhang , Guodong Yang , Wen Ni
Barium slag (BS) and municipal solid waste incineration fly ash (MSWI FA) are hazardous wastes produced in large quantities, with heavy metals such as Ba, Pb, and Cr significantly exceeding acceptable levels, posing a threat to the ecological environment and living organisms. The development of technologies for the harmless disposal and resource utilization of hazardous waste is a current research focus. This study used BS, blast furnace slag (BFS), MSWI FA, and flue gas desulphurized (FGD) gypsum to replace cement in the preparation of solid waste-based binder. The results indicated that the optimal mass ratio was BS: BFS: FGD gypsum: MSWI FA = 14 %:56 %:20 %:10 %. The compressive strengths of the binder at 3, 7,and 28 days were 23.7 MPa, 30.76 MPa, and 38.65 MPa, respectively. Chinese standard HJ557–2010 was adopted to carry out heavy metal leaching experiment on raw materials, the immobilization efficiency of heavy metals Ba, Pb, and Cr were 99 %, 99 %, and 96 %, respectively, and the leachate toxicity was below the Class III groundwater limit. XRD, FT-IR, TG-DSC, XPS, SEM-EDS and other experimental methods were used to study the effect of BS content on the properties of cementable materials. An appropriate amount of BS hydrolyzes during hydration, releasing Ba²⁺ and OH⁻ ions, which activated the BFS, producing AFt and C–(A)–S–H gel. These products interweaved with material particles to fill the pore spaces, enhancing the binder’s mechanical strength and heavy metal immobilization capability. However, when excessive BS was added, the hydration products favored the formation of FS, leading to a decline in binder performance.
钡渣(BS)和城市固体废物焚烧飞灰(MSWI FA)是大量产生的危险废物,其中钡、铅、铬等重金属含量大大超过可接受水平,对生态环境和生物体构成威胁。开发危险废物无害化处置和资源化利用技术是当前的研究重点。本研究采用 BS、高炉矿渣 (BFS)、MSWI FA 和烟气脱硫石膏替代水泥制备固废基粘结剂。结果表明,最佳质量比为 BS:BFS:烟气脱硫石膏:mswi fa = 14 %:56 %:20 %:10 %。粘结剂在 3 天、7 天和 28 天的抗压强度分别为 23.7 兆帕、30.76 兆帕和 38.65 兆帕。采用中国标准 HJ557-2010 对原材料进行重金属浸出实验,重金属 Ba、Pb 和 Cr 的固定效率分别为 99%、99% 和 96%,浸出液毒性低于地下水三级限值。采用 XRD、FT-IR、TG-DSC、XPS、SEM-EDS 等实验方法研究了 BS 含量对可胶结材料性能的影响。适量的 BS 在水化过程中会水解,释放出 Ba²⁺ 和 OH- 离子,从而激活 BFS,产生 AFt 和 C-(A)-S-H 凝胶。这些产物与材料颗粒交织在一起,填充了孔隙,增强了粘结剂的机械强度和重金属固定能力。然而,当添加过量 BS 时,水化产物会促进 FS 的形成,从而导致粘结剂性能下降。
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引用次数: 0
A continuous flow microreactor as a practical tool for the synthesis of active pharmaceutical ingredients 作为活性药物成分合成实用工具的连续流微反应器
IF 6.9 2区 环境科学与生态学 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-10-24 DOI: 10.1016/j.psep.2024.09.122
K. Vijaya Bhaskar , Mohammad Rashed , K. Subrahmanya Bhat , Jechan Lee , Ki-Hyun Kim , Kezia Buruga
Continuous flow processing has become a key technology to maximize the capabilities of chemical syntheses. Numerous new tactics have been devised to synthesize various chemicals including active pharmaceutical ingredients (APIs) via a continuous flow system using microreactors. This review aims to illustrate the holistic system approach and diverse applications of continuous flow microreactors for the synthesis of APIs (with respect to type, design, and fabrication). This review also highlights the applicability of continuous flow microreactors in the synthesis of APIs in contrast to conventional batch-type methods along with a discussion of their merits and demerits. Overall, this review is expected to offer valuable insights into the utility of continuous flow microreactor technology for the upscaled production of commercially feasible APIs.
连续流加工已成为最大限度提高化学合成能力的一项关键技术。人们设计了许多新方法,利用微反应器通过连续流系统合成各种化学品,包括活性药物成分 (API)。本综述旨在说明用于合成原料药的连续流微反应器(在类型、设计和制造方面)的整体系统方法和各种应用。与传统的间歇式方法相比,本综述还强调了连续流微反应器在合成原料药方面的适用性,并对其优缺点进行了讨论。总之,本综述有望为连续流微反应器技术在大规模生产商业上可行的原料药方面的应用提供有价值的见解。
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引用次数: 0
Investigation on the inhibition effect and mechanism of hydrogen explosion by 2-bromo-3,3,3-trifluoropropene 2-溴-3,3,3-三氟丙烯对氢爆的抑制作用及机理研究
IF 6.9 2区 环境科学与生态学 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-10-24 DOI: 10.1016/j.psep.2024.10.094
Zhangqiang Dong, Wei Gao, Jiaxing Zhang, Jiafeng Cheng, Yufeng Wu
This study investigated the effect of 2-bromo-3,3,3-trifluoropropene (2-BTP, C3H2BrF3) on hydrogen explosion behavior through a combination of experiments and simulations. The maximum explosion pressure (pmax), maximum pressure rise rate ((dp/dt)max), and critical inhibition concentration (CIC), across different equivalence ratios (Φ) and inhibitor concentrations (V), were obtained via experiments. The changes in adiabatic flame temperature, mole fraction of active radicals and sensitivity coefficient throughout the reaction were analyzed using CHEMKIN. The fuel-like properties of 2-BTP and the carbon monoxide (CO) produced by decomposition led to a promoting effect on the lean hydrogen explosion, primarily due to the elementary reactions R31, R806 and R882. When Φ≥1.0, the capture of active radicals via elementary reactions such as R908, R1507, and R88 was enhanced, resulting in the dominance of inhibition and a corresponding inhibitory effect. Notably, 2-BTP exhibited an inhibitory effect for (dp/dt)max at any equivalence ratio. The CIC decreased from 10 % to 4 % when increasing equivalence ratios from 0.6 to 2.0. This work provides crucial data and a theoretical foundation for the prevention and control of hydrogen explosions.
本研究通过实验和模拟相结合的方法研究了 2-溴-3,3,3-三氟丙烯(2-BTP,C3H2BrF3)对氢气爆炸行为的影响。通过实验获得了不同当量比(Φ)和抑制剂浓度(V)下的最大爆炸压力(pmax)、最大压力上升率((dp/dt)max)和临界抑制浓度(CIC)。使用 CHEMKIN 分析了整个反应过程中绝热火焰温度、活性自由基摩尔分数和灵敏度系数的变化。2-BTP 的类燃料特性和分解产生的一氧化碳(CO)对贫氢爆炸有促进作用,这主要是由基本反应 R31、R806 和 R882 引起的。当 Φ≥1.0 时,通过 R908、R1507 和 R88 等基本反应捕获活性自由基的能力增强,导致抑制作用占主导地位,并产生相应的抑制效果。值得注意的是,2-BTP 在任何当量比下都对 (dp/dt)max 具有抑制作用。当当量比从 0.6 增加到 2.0 时,CIC 从 10 % 下降到 4 %。这项研究为预防和控制氢气爆炸提供了重要数据和理论基础。
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引用次数: 0
Effects of water sprays on hydrogen autoignition in heated air 水喷雾对加热空气中氢气自燃的影响
IF 6.9 2区 环境科学与生态学 Q1 ENGINEERING, CHEMICAL Pub Date : 2024-10-24 DOI: 10.1016/j.psep.2024.10.069
Zijun Wang , Xiaolong Gou , Qingyang Meng , Huangwei Zhang
The effects of water mist with different diameters and mass loadings on hydrogen auto-ignition in air with elevated temperatures and pressures are studied. It is shown that smaller droplets with larger mass loading are the most effective in inhibiting the auto-ignition process. Under elevated initial pressures and temperatures, the role of water mist in impacting auto-ignition is minimal, primarily because the ignition delay is substantially shorter than the droplet evaporation duration. As the initial temperature decreases, there exists a temperature value below which water mist markedly extends the ignition delay time, even escalating it by up to two orders of magnitude or causing a complete suppression of ignition. The rate of production for important radicals was analyzed. The data indicates that the evaporation of the water mist lowers the initial temperature, leading to a reduction in the rate of the temperature-sensitive fast chain branching reaction. In contrast, the third body reaction that generates HO2 is not sensitive to temperature. Meanwhile, the introduction of H2O results in an earlier activation of the third body reactions. Consequently, the production of HO2 is enhanced, emphasizing the role of subsequent slow chain propagation reactions that generate OH, thereby extending the ignition delay. By deactivating the mass transfer between two phases and introducing artificial species, it is evident that water vapor dilution and thermal effects predominantly influence the ignition delay, while its role as a direct reactant is minimal.
研究了不同直径和质量负荷的水雾对高温高压空气中氢气自燃的影响。结果表明,较小的水滴和较大的质量负荷能最有效地抑制自燃过程。在初始压力和温度升高的情况下,水雾对自燃的影响微乎其微,这主要是因为点火延迟时间大大短于水滴蒸发时间。随着初始温度的降低,存在一个温度值,在该温度值以下,水雾会明显延长点火延迟时间,甚至使其延长两个数量级,或导致完全抑制点火。对重要自由基的产生速率进行了分析。数据表明,水雾的蒸发降低了初始温度,导致对温度敏感的快速链式分支反应速率降低。相比之下,产生 HO2 的第三体反应对温度并不敏感。同时,引入 H2O 会导致第三体反应提前启动。因此,HO2 的产生得到了加强,从而突出了随后产生 OH 的慢链传播反应的作用,从而延长了点火延迟时间。通过使两相之间的传质失活并引入人工物种,可以看出水蒸气稀释和热效应对点火延迟产生了主要影响,而水蒸气作为直接反应物的作用则微乎其微。
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Process Safety and Environmental Protection
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