ReactionsPub Date : 2024-05-22DOI: 10.3390/reactions5020017
Efstathios Papachristopoulos, George N. Prodromidis, Dennis E. Mytakis, Vagelis G. Papadakis, Frank A. Coutelieris
{"title":"Modeling of the Anaerobic Digestion of Biomass Produced by Agricultural Residues in Greece","authors":"Efstathios Papachristopoulos, George N. Prodromidis, Dennis E. Mytakis, Vagelis G. Papadakis, Frank A. Coutelieris","doi":"10.3390/reactions5020017","DOIUrl":"https://doi.org/10.3390/reactions5020017","url":null,"abstract":"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.","PeriodicalId":20873,"journal":{"name":"Reactions","volume":"43 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141108857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ReactionsPub Date : 2024-05-01DOI: 10.3390/reactions5020016
Hamad H. Al Mamari
{"title":"Ir-Catalyzed ortho-C-H Borylation of Aromatic C(sp2)-H Bonds of Carbocyclic Compounds Assisted by N-Bearing Directing Groups","authors":"Hamad H. Al Mamari","doi":"10.3390/reactions5020016","DOIUrl":"https://doi.org/10.3390/reactions5020016","url":null,"abstract":"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.","PeriodicalId":20873,"journal":{"name":"Reactions","volume":"8 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141036158","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ReactionsPub Date : 2024-04-16DOI: 10.3390/reactions5020014
Nuno Pacheco, André Ribeiro, Filinto Oliveira, Filipe Pereira, L. Marques, J. Teixeira, C. Vilarinho, Flávia V. Barbosa
{"title":"Sewage Sludge Plasma Gasification: Characterization and Experimental Rig Design","authors":"Nuno Pacheco, André Ribeiro, Filinto Oliveira, Filipe Pereira, L. Marques, J. Teixeira, C. Vilarinho, Flávia V. Barbosa","doi":"10.3390/reactions5020014","DOIUrl":"https://doi.org/10.3390/reactions5020014","url":null,"abstract":"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.","PeriodicalId":20873,"journal":{"name":"Reactions","volume":"39 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140694770","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ReactionsPub Date : 2024-04-08DOI: 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
{"title":"Biosynthesis of Copper Nanoparticles from Acacia cornigera and Annona purpurea and Their Insecticidal Effect against Tribolium castaneum","authors":"Rogelio Solorzano Toala, F. Gutiérrez-Miceli, B. Valdez-Salas, Ernesto Beltrán-Partida, D. González-Mendoza, Olivia Tzintzun-Camacho, O. Grimaldo-Juárez, Antobelli Basilio-Cortes","doi":"10.3390/reactions5020013","DOIUrl":"https://doi.org/10.3390/reactions5020013","url":null,"abstract":"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.","PeriodicalId":20873,"journal":{"name":"Reactions","volume":"250 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140730337","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ReactionsPub Date : 2024-03-20DOI: 10.3390/reactions5010012
A. P. Soares Dias, Bruna Rijo, M. F. Costa Pereira, R. Zăvoianu, O. Pavel
{"title":"Valorization of (Bio)Ethanol over MoO3/(WO3-ZrO2) Sol-Gel-like Catalysts","authors":"A. P. Soares Dias, Bruna Rijo, M. F. Costa Pereira, R. Zăvoianu, O. Pavel","doi":"10.3390/reactions5010012","DOIUrl":"https://doi.org/10.3390/reactions5010012","url":null,"abstract":"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.","PeriodicalId":20873,"journal":{"name":"Reactions","volume":"8 18","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140225561","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ReactionsPub Date : 2024-03-08DOI: 10.3390/reactions5010011
B. Varandas, Miguel Oliveira, Amadeu Borges
{"title":"Analytical and Numerical Thermodynamic Equilibrium Simulations of Steam Methane Reforming: A Comparison Study","authors":"B. Varandas, Miguel Oliveira, Amadeu Borges","doi":"10.3390/reactions5010011","DOIUrl":"https://doi.org/10.3390/reactions5010011","url":null,"abstract":"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.","PeriodicalId":20873,"journal":{"name":"Reactions","volume":"44 24","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140076957","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ReactionsPub Date : 2024-02-20DOI: 10.3390/reactions5010009
V. A. Dodonov, O. A. Kushnerova, E. V. Baranov, I. Fedushkin
{"title":"Reduction and Cycloaddition of Heteroalkenes at Ga(I) Bisamide Center","authors":"V. A. Dodonov, O. A. Kushnerova, E. V. Baranov, I. Fedushkin","doi":"10.3390/reactions5010009","DOIUrl":"https://doi.org/10.3390/reactions5010009","url":null,"abstract":"The reactivity of the complex [(dpp-bian)GaNa(DME)2] (1) (dpp-bian = 1,2-bis[(2,6-di-isopropylphenyl)imino]acenaphthene) towards isocyanates, benzophenone, diphenylketene, and 1,2-dibenzylidenehydrazine has been studied. Treatment of 1 with isocyanates led to derivatives of imidoformamide [(dpp-bian)Ga{C(=NPh)2}2–NPh][Na(DME)3] (2), biuret [(dpp-bian)Ga(NCy)2(CO)2NCy][Na(DME)] (3), or carbamic acids [(dpp-bian)GaN(Cy)C(O)O]2[Na(THF)(Et2O)] (4), [(dpp-bian)GaC(=NCy)N(Cy)C(O)O][Na(Py)3] (5). Treatment of 1 with 2 equiv. of Ph2CO resulted in gallium pinacolate [(dpp-bian)GaO(CPh2)2O][Na(Py)2] (9), while the reaction of 1 with 2 equiv. Ph2CCO gave divinyl ether derivative [(dpp-bian)Ga{C(=CPh2)O}2][Na(DME)3] (10). Complex 1 treated with 2 equiv. 1,2-dibenzylidenehydrazine underwent [1+2+2] cycloaddition to give C–C coupling product [(dpp-bian)Ga{N(NCHPh)}2(CHPh)2][Na(DME)3] (11). When complex 1 was sequentially treated with 1 equiv. of 1,2-dibenzylidenehydrazine and 1 equiv. of pyridine or pyridine-d5; it gave [1+2+2] cycloaddition product [(dpp-bian)GaN(NCHPh)C(Ph)CN][Na(DME)3] (12). Compounds 2–12 were characterized by NMR and IR spectroscopy, and their molecular structures were established by single-crystal X-ray diffraction analysis.","PeriodicalId":20873,"journal":{"name":"Reactions","volume":"1012 ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140445971","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ReactionsPub Date : 2024-02-07DOI: 10.3390/reactions5010008
Nelson Alexis Bermudez Aponte, Valérie Meille
{"title":"Use of Biosourced Molecules as Liquid Organic Hydrogen Carriers (LOHC) and for Circular Storage","authors":"Nelson Alexis Bermudez Aponte, Valérie Meille","doi":"10.3390/reactions5010008","DOIUrl":"https://doi.org/10.3390/reactions5010008","url":null,"abstract":"The use of Liquid Organic Hydrogen Carriers (LOHC) is one of the potential options to store hydrogen. Today, the vast majority of compounds used as LOHC come from the oil industry. Using biosourced LOHC would be a step forward in the development of this CO2-free solution. This article looks at LOHC candidates that can be obtained from biomass. The special case of formic acid and methanol, which do not fall within the definition of LOHC, is also considered. The synthesis of alcohols, polyols, amines, aminoalcohols and N-heterocyclic compounds from biosourced compounds is reviewed.","PeriodicalId":20873,"journal":{"name":"Reactions","volume":"113 7","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139794739","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ReactionsPub Date : 2024-02-07DOI: 10.3390/reactions5010008
Nelson Alexis Bermudez Aponte, Valérie Meille
{"title":"Use of Biosourced Molecules as Liquid Organic Hydrogen Carriers (LOHC) and for Circular Storage","authors":"Nelson Alexis Bermudez Aponte, Valérie Meille","doi":"10.3390/reactions5010008","DOIUrl":"https://doi.org/10.3390/reactions5010008","url":null,"abstract":"The use of Liquid Organic Hydrogen Carriers (LOHC) is one of the potential options to store hydrogen. Today, the vast majority of compounds used as LOHC come from the oil industry. Using biosourced LOHC would be a step forward in the development of this CO2-free solution. This article looks at LOHC candidates that can be obtained from biomass. The special case of formic acid and methanol, which do not fall within the definition of LOHC, is also considered. The synthesis of alcohols, polyols, amines, aminoalcohols and N-heterocyclic compounds from biosourced compounds is reviewed.","PeriodicalId":20873,"journal":{"name":"Reactions","volume":"6 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139854539","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ReactionsPub Date : 2024-02-01DOI: 10.3390/reactions5010007
M. Gatou, Athanasia Syrrakou, N. Lagopati, E. Pavlatou
{"title":"Photocatalytic TiO2-Based Nanostructures as a Promising Material for Diverse Environmental Applications: A Review","authors":"M. Gatou, Athanasia Syrrakou, N. Lagopati, E. Pavlatou","doi":"10.3390/reactions5010007","DOIUrl":"https://doi.org/10.3390/reactions5010007","url":null,"abstract":"Contemporary technological and industrial advancements have led to increased reliance on chemicals for product innovation, leading to heightened contamination of water sources by traditional pollutants (organic dyes, heavy metals) and disease-causing microorganisms. Wastewater treatment processes now reveal “emerging pollutants”, including pharmaceuticals, endocrine disruptors, and agricultural chemicals. While some are benign, certain emerging pollutants can harm diverse organisms. Researchers seek cost-effective water purification methods that completely degrade pollutants without generating harmful by-products. Semiconductor-based photocatalytic degradation, particularly using titanium dioxide (TiO2), is popular for addressing water pollution. This study focuses on recent applications of TiO2 nanostructures in photocatalysis for eliminating various water pollutants. Structural modifications, like doping and nanocomposite formation, enhance photocatalyst performance. The study emphasizes photocatalytic elimination mechanisms and comprehensively discusses factors impacting both the mechanism and performance of nano-TiO2-based photocatalysts. Characteristics of TiO2, such as crystal structure and energy band-gap, along with its photocatalytic activity mechanism, are presented. The review covers the advantages and limitations of different TiO2 nanostructure production approaches and addresses potential toxicity to human health and the environment. In summary, this review provides a holistic perspective on applying nano-TiO2 materials to mitigate water pollution.","PeriodicalId":20873,"journal":{"name":"Reactions","volume":"17 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139890407","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}