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Autocatalytic Acetylation of Crude Glycerol Using Acetic Acid: A Kinetic Model 使用乙酸对粗甘油进行自动催化乙酰化:动力学模型
Pub Date : 2024-08-09 DOI: 10.3390/reactions5030025
Federico M. Perez, F. Pompeo, G. Santori, M. Gatti
The aim of this work was to develop a kinetic model based on the power law to describe the evolution of glycerol conversion and product distribution in the crude glycerol (G) acetylation reaction with acetic acid (AA) without the use of a catalyst. For this purpose, experimental tests were carried out with analytical glycerol under different reaction conditions (T = 80–160 °C, AA/G = 1–9 molar ratio, t = 0.25–2 h). The results showed the formation of mono- (MAG), di- (DAG) and tri- (TAG) acetylglycerols, liquid products with multiple applications in the chemical industry. From these results, a kinetic model based on the power law was implemented, which could acceptably estimate the experimental concentrations with an average relative error of 14.9%. Then, crude glycerol samples from different biodiesel industries were characterized by identifying and quantifying the impurities present in them (H2O, CH3OH, NaOH, NaCOOH, MONG and NaCl), and employed as reactants in the reaction tests. Given the significant differences observed in the glycerol conversion values compared to those obtained with analytical glycerol, further reaction tests were conducted to elucidate the effect of each impurity over the glycerol conversion. In these tests, the different impurities were added individually, maintaining the same concentration range as that of the crude glycerol samples. From the results obtained, global activity factors were introduced, which allowed us to modify the kinetic model to estimate glycerol conversions in the crude glycerol samples with an average relative error of 7%. It is hoped that this kinetic model will be a powerful tool useful for designing reactors on an industrial scale.
这项工作的目的是建立一个基于幂律的动力学模型,以描述在不使用催化剂的情况下,粗甘油(G)与乙酸(AA)发生乙酰化反应时甘油转化率和产物分布的变化情况。为此,在不同的反应条件下(T = 80-160 °C,AA/G = 1-9 摩尔比,t = 0.25-2 小时),用分析甘油进行了实验测试。结果显示生成了单乙酰甘油(MAG)、二乙酰甘油(DAG)和三乙酰甘油(TAG),这些液体产品在化学工业中有多种用途。根据这些结果,我们建立了一个基于幂律的动力学模型,该模型可以估算出实验浓度,平均相对误差为 14.9%。然后,对来自不同生物柴油行业的粗甘油样品进行了表征,确定并量化了其中存在的杂质(H2O、CH3OH、NaOH、NaCOOH、MONG 和 NaCl),并将其用作反应试验中的反应物。鉴于观察到的甘油转化值与分析甘油的转化值存在明显差异,我们进行了进一步的反应试验,以阐明每种杂质对甘油转化的影响。在这些测试中,单独添加了不同的杂质,并保持与粗甘油样品相同的浓度范围。根据得到的结果,我们引入了全局活性因子,从而修改了动力学模型,估算出粗甘油样品中的甘油转化率,平均相对误差为 7%。希望这一动力学模型能成为设计工业规模反应器的有力工具。
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引用次数: 0
Investigation of the First Hydrogenation of LaNi5 LaNi5 的首次氢化研究
Pub Date : 2024-07-02 DOI: 10.3390/reactions5030021
Salma Sleiman, Samaneh Shahgaldi, J. Huot
The first hydrogenation of most metal hydrides is a lengthy process that usually requires high pressure and temperature. This, in turn, significantly increases the production cost of metal hydrides. In this paper, the low temperature hydride-forming LaNi5 was selected to investigate the mechanism of first hydrogenation. For the first time, the effect of particle size, temperature and pressure on the incubation time were studied. We found that the first hydrogenation of LaNi5 follows an Arrhenius process, with an activation energy of EA = 78 ± 4 kJ/mol H2. We also found that the pre-exponential factor depends on the applied pressure.
大多数金属氢化物的首次氢化是一个漫长的过程,通常需要高压和高温。这反过来又大大增加了金属氢化物的生产成本。本文选择了低温成氢化物的 LaNi5 来研究其首次氢化的机理。首次研究了粒度、温度和压力对培养时间的影响。我们发现 LaNi5 的首次氢化遵循阿伦尼乌斯过程,活化能为 EA = 78 ± 4 kJ/mol H2。我们还发现,预指数取决于施加的压力。
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引用次数: 0
Furfural and Levulinic Acid: Synthesis of Platform Molecules from Keggin Heteropolyacid-Catalyzed Biomass Conversion Reactions 糠醛和乙酰丙酸:从 Keggin 杂多酸催化的生物质转化反应中合成平台分子
Pub Date : 2024-06-09 DOI: 10.3390/reactions5020019
M. J. da Silva, A. A. Rodrigues, D. C. Batalha
Among the different polyoxometalate compounds, Keggin heteropolyacids have been extensively used as catalysts in several acid-catalyzed reactions, due to their strong strength of Bronsted acidity. These metal–oxygen clusters have a highly versatile structure that allows their conversion to derivatives, which are catalysts that are much more efficient than their precursors, with a greater catalytic activity in a plethora of reactions of industrial interest. Particularly, due to the inevitable exhaustion of fossil sources, reactions to valorize biomass have attracted significant attention, since it is a precious renewable raw material that can provide fine chemicals or fuels, minimizing our dependence on petroproducts. Biorefinery processes can produce platform molecules to achieve this goal. In this review, the recent advances achieved in the development of routes to converting biomass feedstocks to levulinic acid and furfural, which are valuable ingredients in biorefinery processes, using Keggin heteropolyacid catalysts were assessed.
在不同的多氧金属盐化合物中,凯金杂多酸由于具有很强的勃朗斯特酸性,已被广泛用作多种酸催化反应的催化剂。这些金属氧簇具有多功能结构,可将其转化为衍生物,这些衍生物是比其前体更有效的催化剂,在大量具有工业意义的反应中具有更强的催化活性。特别是,由于化石资源不可避免地会枯竭,生物质增值反应引起了人们的极大关注,因为生物质是一种珍贵的可再生原料,可以提供精细化学品或燃料,最大限度地减少我们对石油产品的依赖。生物精炼工艺可以生产平台分子来实现这一目标。在这篇综述中,我们评估了最近在开发使用 Keggin 杂多酸催化剂将生物质原料转化为左旋乙酸和糠醛(生物精炼工艺中的重要成分)的路线方面取得的进展。
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引用次数: 0
Advanced Thermogravimetric Analyses of Stem Wood and Straw Devolatilization: Torrefaction through Combustion 茎木和秸秆脱碳的高级热重分析:通过燃烧进行热解
Pub Date : 2024-06-07 DOI: 10.3390/reactions5020018
David R. Wagner
Process design critically depends on the characterization of fuels and their kinetics under process conditions. This study steps beyond the fundamental methods of thermogravimetry to modulated (MTGA) and Hi-Res™ (high resolution) techniques to (1) add characterization detail and (2) increase the utility of thermal analysis data. Modulated TGA methods overlay sinusoidal functions on the heating rates to determine activation energy as a function of temperature with time. Under devolatilization conditions, Hi-Res™ TGA maintains a constant mass loss with time and temperature. These two methods, run independently or overlaid, offer additional analysis in which multiple samples at different heating rates are run to different final temperatures. Advanced methods allow researchers to use fewer samples by conducting fewer runs, targeting practical experimental designs, and quantifying errors easier. The parameters of the studies included here vary the heating rate at 10, 30, and 50 °C/min; vary gas-phase oxygen for pyrolysis or combustion conditions; and particle size ranges of 100–125 µm, 400–425 µm, and 600–630 µm. The two biomass fuels used in the studies are pinewood from Northern Sweden and wheat straw. The influence of torrefaction is also included at temperatures of 220, 250, and 280 °C. Apparent activation energy results align with the previous MTGA data in that combustion conditions yield higher values than pyrolysis conditions—200–250 kJ/mol and 175–225 kJ/mol for pine and wheat combustion, respectively, depending on pre-treatment. Results show the dependence of these parameters upon one another from a traditional thermal analysis approach, e.g., the Ozawa-Flynn-Wall method, as well as MTGA and Hi-Res™ thermogravimetric investigations to show future directions for thermal analysis techniques.
工艺设计在很大程度上取决于燃料及其在工艺条件下的动力学特性。这项研究超越了热重分析的基本方法,采用了调制 (MTGA) 和 Hi-Res™(高分辨率)技术,以 (1) 增加表征细节,(2) 提高热分析数据的实用性。调制 TGA 方法在加热速率上叠加正弦函数,以确定活化能随时间变化的温度函数。在脱溶剂条件下,Hi-Res™ TGA 保持质量损失随时间和温度的恒定变化。这两种方法可独立运行,也可叠加运行,提供额外的分析,以不同的加热速率将多个样品运行到不同的最终温度。先进的方法允许研究人员通过减少运行次数来使用更少的样品,以实用的实验设计为目标,并且更容易量化误差。本文研究的参数包括:加热速率为 10、30 和 50 °C/分钟;热解或燃烧条件的气相氧气不同;颗粒大小范围为 100-125 微米、400-425 微米和 600-630 微米。研究中使用的两种生物质燃料是瑞典北部的松木和小麦秸秆。在 220、250 和 280 °C 的温度下,还包括了热解的影响。表观活化能结果与之前的 MTGA 数据一致,即燃烧条件下的表观活化能值高于热解条件下的表观活化能值--松木和小麦燃烧的表观活化能值分别为 250 kJ/mol 和 175-225 kJ/mol,具体取决于预处理情况。结果显示了传统热分析方法(如小泽-弗林-沃尔法)以及 MTGA 和 Hi-Res™ 热重法研究中这些参数的相互依存关系,为热分析技术的未来发展指明了方向。
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引用次数: 0
Modeling of the Anaerobic Digestion of Biomass Produced by Agricultural Residues in Greece 希腊农业残留物生物质厌氧消化模型研究
Pub Date : 2024-05-22 DOI: 10.3390/reactions5020017
Efstathios Papachristopoulos, George N. Prodromidis, Dennis E. Mytakis, Vagelis G. Papadakis, Frank A. Coutelieris
This study combines theoretical modeling and experimental validation to explore anaerobic digestion comprehensively. Developing a computational model is crucial for accurately simulating a digester’s performance, considering various feedstocks and operational parameters. The main objective was to adapt the anaerobic digestion model 1 (ADM1) simulation code to align with the laboratory-scale anaerobic digestion reactor’s specifications, especially regarding the liquid–gas transfer process. Within this computational framework, users may define model parameters and elucidate processes occurring in compartments reflecting the physical design. The model accurately predicts total concentrations of chemical oxygen demand (COD) as well as the produced biogas, with an average difference of less than 10% between experimental and simulated data. This consistency underscores the reliability and effectiveness of the adapted model in capturing anaerobic digestion nuances under specified conditions.
本研究将理论建模和实验验证相结合,对厌氧消化进行了全面探索。考虑到各种原料和运行参数,开发一个计算模型对于准确模拟消化器的性能至关重要。主要目的是调整厌氧消化模型1(ADM1)模拟代码,使其符合实验室规模厌氧消化反应器的规格,尤其是液气传输过程。在这一计算框架内,用户可以定义模型参数,并阐明反映物理设计的隔室中发生的过程。该模型能准确预测化学需氧量(COD)的总浓度以及产生的沼气,实验数据与模拟数据之间的平均差异小于 10%。这种一致性凸显了改良模型在特定条件下捕捉厌氧消化细微差别的可靠性和有效性。
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引用次数: 0
Ir-Catalyzed ortho-C-H Borylation of Aromatic C(sp2)-H Bonds of Carbocyclic Compounds Assisted by N-Bearing Directing Groups 含 N 引导基团辅助的 Ir 催化羰环化合物芳香族 C(sp2)-H 键的正交-C-H 玻里化反应
Pub Date : 2024-05-01 DOI: 10.3390/reactions5020016
Hamad H. Al Mamari
C-H borylation is a powerful strategy for the construction of C-B bonds due to the synthetic versatility of C-B bonds. Various transition metals affect the powerful functionalization of C-H bonds, of which Ir is the most common. Substrate-directed methods have enabled directed Ir-catalyzed C-H borylation at the ortho position. Amongst the powerful directing groups in Ir-catalyzed C-H borylation are N-containing carbocyclic systems. This review covers substrate-directed Ir-catalyzed ortho-C-H borylation of aromatic C(sp2)-H bonds in N-containing carbocyclic compounds, such as anilines, amides, benzyl amines, hydrazones, and triazines.
由于 C-B 键的合成多样性,C-H 硼赖化是构建 C-B 键的一种强有力的策略。各种过渡金属都会影响 C-H 键的强功能化,其中 Ir 是最常见的一种。底物定向方法实现了铱催化的正交位置 C-H 硼酰化。在 Ir 催化的 C-H 玻里化反应中,含有 N 的碳环系统是强大的定向基团。本综述涉及底物定向 Ir 催化的含 N 碳环化合物(如苯胺、酰胺、苄胺、肼和三嗪)中芳香族 C(sp2)-H 键的正位 C-H 玻里化反应。
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引用次数: 0
Sewage Sludge Plasma Gasification: Characterization and Experimental Rig Design 污水污泥等离子气化:特性分析与实验装置设计
Pub Date : 2024-04-16 DOI: 10.3390/reactions5020014
Nuno Pacheco, André Ribeiro, Filinto Oliveira, Filipe Pereira, L. Marques, J. Teixeira, C. Vilarinho, Flávia V. Barbosa
The treatment of wastewater worldwide generates substantial quantities of sewage sludge (SS), prompting concerns about its environmental impact. Various approaches have been explored for SS reuse, with energy production emerging as a viable solution. This study focuses on harnessing energy from domestic wastewater treatment (WWT) sewage sludge through plasma gasification. Effective syngas production hinges on precise equipment design which, in turn, depends on the detailed feedstock used for characterization. Key components of plasma gasification include the plasma torch, reactor, heat exchanger, scrubber, and cyclone, enabling the generation of inert slag for landfill disposal and to ensure clean syngas. Designing these components entails considerations of sludge composition, calorific power, thermal conductivity, ash diameter, and fusibility properties, among other parameters. Accordingly, this work entails the development of an experimental setup for the plasma gasification of sewage sludge, taking into account a comprehensive sludge characterization. The experimental findings reveal that domestic WWT sewage sludge with 40% humidity exhibits a low thermal conductivity of approximately 0.392 W/mK and a calorific value of LHV = 20.78 MJ/kg. Also, the relatively low ash content (17%) renders this raw material advantageous for plasma gasification processes. The integration of a detailed sludge characterization into the equipment design lays the foundation for efficient syngas production. This study aims to contribute to advancing sustainable waste-to-energy technologies, namely plasma gasification, by leveraging sewage sludge as a valuable resource for syngas production.
世界各地在处理废水时都会产生大量的污水污泥(SS),这引起了人们对其环境影响的关注。人们探索了各种污水污泥再利用的方法,其中能源生产成为一种可行的解决方案。本研究的重点是通过等离子气化从生活污水处理(WWT)污泥中获取能源。有效的合成气生产取决于精确的设备设计,而设备设计又取决于用于表征的详细原料。等离子气化的关键部件包括等离子体火炬、反应器、热交换器、洗涤器和旋风分离器,以便产生惰性炉渣进行填埋处理,并确保产生清洁的合成气。在设计这些组件时,需要考虑污泥成分、热功率、热导率、灰直径和熔融性等参数。因此,这项工作需要开发一种用于污水污泥等离子气化的实验装置,同时考虑到污泥的综合特征。实验结果表明,湿度为 40% 的家用 WWT 污水污泥的导热系数较低,约为 0.392 W/mK,热值为 LHV = 20.78 MJ/kg。此外,相对较低的灰分含量(17%)使这种原料成为等离子气化工艺的有利原料。将详细的污泥特性分析纳入设备设计为高效生产合成气奠定了基础。本研究旨在利用污水污泥作为生产合成气的宝贵资源,推动可持续废物变能源技术(即等离子气化技术)的发展。
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引用次数: 0
Biosynthesis of Copper Nanoparticles from Acacia cornigera and Annona purpurea and Their Insecticidal Effect against Tribolium castaneum 从金合欢和紫花金合欢中生物合成纳米铜颗粒及其对蓖麻毛虫的杀虫效果
Pub Date : 2024-04-08 DOI: 10.3390/reactions5020013
Rogelio Solorzano Toala, F. Gutiérrez-Miceli, B. Valdez-Salas, Ernesto Beltrán-Partida, D. González-Mendoza, Olivia Tzintzun-Camacho, O. Grimaldo-Juárez, Antobelli Basilio-Cortes
Diverse studies have showed that the pesticides can cause important damages in ecosystem. Therefore, the development of bio pesticides through nanotechnology can increase efficacy and limit the negative impacts in the environmental that traditionally seen through the use of chemical pesticides. Nanoparticles obtained from plants’ extracts can be used for effective pest management as a combined formulation of metal and some other organic material present in the plants. In the present study, our evaluated biosynthesis of nanoparticles of copper used two plant extracts (Acacia cornigera and Annona purpurea), and the Taguchi method was adopted for the synthesis optimization of the following variables of biosynthesis: temperature, pH, extract concentration, and reaction times to maximize the insecticidal activity on Tribolium castaneum. Our results showed that the nanoparticles were successfully synthesized using Acacia cornigera and Anona purpurea extract under optimum conditions under Taguchi L 9 orthogonal design, where copper nanoparticles were obtained with a size of 63–153 nm for using A. cornigera extract, 87–193 nm for A. purpurea extract, and a zeta potential of 9.6 mV and −32.7 mV, respectively. The nanoparticles of copper from A. cornigera showed effective insecticidal activity against Tribolium castaneum, and 90% mortality compared to the 76.6% obtained from nanoparticles of copper from A. purpurea. The results suggest that Cu-nanoparticles derived from both plants could be used as a biocontrol agent of Tribolium castaneum, a pest of stored grain with great economic importance.
多项研究表明,杀虫剂会对生态系统造成严重破坏。因此,通过纳米技术开发生物杀虫剂可以提高杀虫剂的功效,并限制传统上使用化学杀虫剂对环境造成的负面影响。从植物提取物中获得的纳米颗粒可以作为植物中金属和其他有机物质的组合配方,用于有效的害虫防治。在本研究中,我们使用两种植物提取物(金合欢和紫花金合欢)评估了纳米铜粒子的生物合成,并采用田口方法对生物合成的以下变量进行了合成优化:温度、pH 值、提取物浓度和反应时间,以最大限度地提高对蓖麻毛虫的杀虫活性。结果表明,在 Taguchi L 9 正交设计的最佳条件下,利用玉米相思树和紫穗槐提取物成功合成了纳米铜粒子,其中玉米相思树提取物获得的纳米铜粒子尺寸为 63-153 nm,紫穗槐提取物获得的纳米铜粒子尺寸为 87-193 nm,Zeta 电位分别为 9.6 mV 和 -32.7 mV。玉米铜纳米粒子对蓖麻毛虫具有有效的杀虫活性,死亡率为 90%,而紫花铜纳米粒子的死亡率为 76.6%。结果表明,从这两种植物中提取的纳米铜粒子可用作蓖麻毛虫的生物控制剂,蓖麻毛虫是一种对贮藏谷物具有重要经济价值的害虫。
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引用次数: 0
Valorization of (Bio)Ethanol over MoO3/(WO3-ZrO2) Sol-Gel-like Catalysts 在 MoO3/(WO3-ZrO2)类溶胶-凝胶催化剂上实现(生物)乙醇的有效化
Pub Date : 2024-03-20 DOI: 10.3390/reactions5010012
A. P. Soares Dias, Bruna Rijo, M. F. Costa Pereira, R. Zăvoianu, O. Pavel
Bioethanol, which is currently produced commercially from a growing variety of renewable biomass and waste sources, is an appealing feedstock for the production of fuels and chemicals. The literature clearly shows that bioethanol is a versatile building block to be used in biorefineries. The ethanol conversion using several catalysts with acidic, basic, and redox characteristics results in a diverse assortment of high-value bioproducts. High-acidity tungsten zirconia-based catalysts are stated to compete with traditional zeolitic catalysts and can be employed in the dehydration of ethanol to ethylene, but for a low reaction temperature acetic acid is formed, which causes corrosion issues. WO3-ZrO2 (W/Zr = 1, atomic) catalysts modified with MoO3 were prepared by a sol-gel-like procedure and tested in a gas phase ethanol conversion in the presence of air. The citrate derived xerogels were annealed at 853 K for 12 h, allowing low surface area (<10 m2/g) materials with a Mo-W mixed-oxide-rich surface over tetragonal nanostructured zirconia. Catalysts with MoO3-loading produced mainly acetaldehyde, instead of ethylene, as a result of the high reducibility of Mo6+ when compared to W6+. During the reaction, the Mo6+ becomes partially reduced, but Mo6+/Mo5+ species are still active for methanol conversion with increased ethylene selectivity due to the high acidity of tetrahedral MOX species formed during the reaction. Adding water to ethanol, to simulate bioethanol, only leads to a slight inhibition in ethanol conversion over the MoO3/(WO3-ZrO2) catalysts. The results show that molybdenum oxide deposited on tungstated zirconia catalyst is active, with low sensitivity to water, for the valorization of bioethanol into high-value chemicals, such as ethylene and acetaldehyde, and whose selectivity can be tuned by changing the amount of MoO3 that is loaded. The MoO3/(WO3-ZrO2) catalysts prepared show catalytic behavior similar to that of noble metal-based catalysts reported in the literature for the dehydrogenation of bioethanol in high-value chemicals.
生物乙醇目前是利用越来越多的可再生生物质和废物资源进行商业化生产的,是生产燃料和化学品的一种极具吸引力的原料。文献清楚地表明,生物乙醇是生物精炼厂中可使用的多功能原料。使用多种具有酸性、碱性和氧化还原特性的催化剂进行乙醇转化,可以生产出多种多样的高价值生物产品。高酸度氧化锆钨催化剂可与传统的沸石催化剂竞争,并可用于乙醇脱水制乙烯,但反应温度较低时,会形成乙酸,从而引起腐蚀问题。采用类似溶胶凝胶的方法制备了用 MoO3 修饰的 WO3-ZrO2(W/Zr = 1,原子)催化剂,并在空气存在下进行了气相乙醇转化测试。柠檬酸盐衍生的异凝胶在 853 K 下退火 12 小时后,在四方纳米结构氧化锆表面形成了富含 Mo-W 混合氧化物的低表面积(<10 m2/g)材料。与 W6+ 相比,Mo6+ 具有较高的还原性,因此添加了 MoO3 的催化剂主要产生乙醛,而不是乙烯。在反应过程中,Mo6+ 会部分还原,但 Mo6+/Mo5+ 物种对甲醇转化仍有活性,由于反应过程中形成的四面体 MOX 物种酸性较高,乙烯选择性增加。在乙醇中加入水以模拟生物乙醇,仅会导致 MoO3/(WO3-ZrO2)催化剂的乙醇转化率受到轻微抑制。结果表明,沉积在钨氧化锆催化剂上的氧化钼具有活性,对水的敏感性低,可将生物乙醇转化为乙烯和乙醛等高价值化学品,其选择性可通过改变 MoO3 的负载量来调整。制备的 MoO3/(WO3-ZrO2) 催化剂在生物乙醇脱氢制取高价值化学品方面的催化行为与文献报道的贵金属基催化剂相似。
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引用次数: 0
Analytical and Numerical Thermodynamic Equilibrium Simulations of Steam Methane Reforming: A Comparison Study 蒸汽甲烷转化的分析和数值热力学平衡模拟:比较研究
Pub Date : 2024-03-08 DOI: 10.3390/reactions5010011
B. Varandas, Miguel Oliveira, Amadeu Borges
Computer simulation is a crucial element in the design of chemical processes. Although numerous commercial software options are widely recognized, the expense associated with acquiring and sustaining valid software licenses can be prohibitive. In contrast, open-source software, being freely available, provides an opportunity for individuals to study, review, and modify simulation models. This accessibility fosters technology transfer and facilitates knowledge dissemination, benefiting both academic and industrial domains. In this study, a thermodynamic equilibrium steady-state analysis of steam methane reforming using a natural-gas-like intake fuel was conducted. An analytical method was developed on the Microsoft Excel platform, utilizing the material balance equations system. The obtained results were compared to numerical methods employing the free-of-charge chemical process simulation software COCO and DWSIM. The investigation explored the influence of temperature, pressure, and steam-to-carbon ratio to determine optimal operating conditions. The findings suggest that higher temperatures and lower pressures are highly favorable for this process, considering that the choice of steam-to-carbon ratio depends on the desired conversion, with a potential disadvantage of coke formation at lower values. Consistent results were obtained through both analytical and numerical methods. Notably, simulations performed using DWSIM showed a deviation of 6.42% on average compared to COCO values. However, it was observed that the analytical method tended to overestimate the results by an average of 3.01% when compared to the simulated results from COCO, highlighting the limitations of this analytical approach.
计算机模拟是化学工艺设计中的一个关键因素。虽然众多商业软件已得到广泛认可,但获取和维持有效软件许可证的相关费用可能会令人望而却步。相比之下,开放源码软件可免费获取,为个人提供了研究、审查和修改模拟模型的机会。这种可访问性促进了技术转让和知识传播,使学术和工业领域都受益匪浅。本研究对使用类似天然气的进气燃料进行蒸汽甲烷重整进行了热力学平衡稳态分析。在 Microsoft Excel 平台上,利用物料平衡方程系统开发了一种分析方法。获得的结果与采用免费化学过程模拟软件 COCO 和 DWSIM 的数值方法进行了比较。调查探讨了温度、压力和蒸汽碳比对确定最佳操作条件的影响。研究结果表明,考虑到蒸汽碳比的选择取决于所需的转化率,较高的温度和较低的压力对该工艺非常有利,而较低的温度和较低的压力可能会形成焦炭。通过分析和数值方法获得了一致的结果。值得注意的是,使用 DWSIM 进行的模拟显示,与 COCO 值相比,平均偏差为 6.42%。不过,与 COCO 的模拟结果相比,分析方法往往会高估结果,平均高估 3.01%,这凸显了这种分析方法的局限性。
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引用次数: 0
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