Pub Date : 2025-03-01DOI: 10.1016/j.fuel.2025.134784
Sara Rozas , Sonia Martín-Martel , Nuria Aguilar , Alberto Gutiérrez , Pedro A. Marcos , Alfredo Bol , Mert Atilhan , Andrea Mele , Santiago Aparicio
This work presents a comprehensive study on the nanoscopic properties of the menthol and decanoic acid hydrophobic natural deep eutectic solvent and its application and suitability for CO2 capture from industrial operations flue gases. Employing a synergistic combination of density functional theory, COSMO-RS, and molecular dynamics simulations, we investigate the thermodynamic, intermolecular forces (hydrogen bonding), liquid and interfacial properties of this environmentally friendly solvent for carbon capture purposes. Our work delves into the mixture behavior and (flue) gas–liquid interfaces, shedding light on the fundamental interactions that govern its phase and CO2 separation and extraction behavior. The results of this study advance the understanding of natural deep eutectic solvents and hold significant promise for their utilization in separation and purification technologies for environmental remediation technologies.
{"title":"An in silico study on the carbon capture performance of menthol-based natural deep eutectic solvent","authors":"Sara Rozas , Sonia Martín-Martel , Nuria Aguilar , Alberto Gutiérrez , Pedro A. Marcos , Alfredo Bol , Mert Atilhan , Andrea Mele , Santiago Aparicio","doi":"10.1016/j.fuel.2025.134784","DOIUrl":"10.1016/j.fuel.2025.134784","url":null,"abstract":"<div><div>This work presents a comprehensive study on the nanoscopic properties of the menthol and decanoic acid hydrophobic natural deep eutectic solvent and its application and suitability for CO<sub>2</sub> capture from industrial operations flue gases. Employing a synergistic combination of density functional theory, COSMO-RS, and molecular dynamics simulations, we investigate the thermodynamic, intermolecular forces (hydrogen bonding), liquid and interfacial properties of this environmentally friendly solvent for carbon capture purposes. Our work delves into the mixture behavior and (flue) gas–liquid interfaces, shedding light on the fundamental interactions that govern its phase and CO<sub>2</sub> separation and extraction behavior. The results of this study advance the understanding of natural deep eutectic solvents and hold significant promise for their utilization in separation and purification technologies for environmental remediation technologies.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"392 ","pages":"Article 134784"},"PeriodicalIF":6.7,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526658","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-03-01DOI: 10.1016/j.fuel.2025.134861
Daniel A. Quintero-Coronel , Lesme Corredor , German Amador , Patrice Perreault , Arturo Gonzalez-Quiroga
Co-firing syngas and natural gas in applications where natural gas is the primary fuel could be a viable strategy for incorporating alternative fuels into combustion processes. The proportion of syngas depends on its energy content, which is linked to its composition. Likewise, the properties of natural gas also constrain the syngas percentage. Gas interchangeability methods provide insights into the maximum syngas share to prevent combustion device malfunction. However, these methods do not assess the impact of syngas on burner operation and performance. This study uses validated computational fluid dynamics simulations to examine the influence of syngas-natural mixtures on the operation and performance of a combustion device. The syngas composition corresponds to that obtained in experimental tests for the co-gasification of coal and biomass in a top-lit updraft gasifier using air. The maximum syngas share was 15 vol%, as determined by gas interchangeability theory. The simulations allow for the investigation of syngas effects on flue gas composition, gas velocity, temperature, and OH and NO concentrations. The study includes simulation results for two different burners that validate the model. The results show that adding 15 vol% of syngas led to quicker production and consumption of H2 and CO. The main differences were observed for OH and NO concentrations, which were 7.2 % higher and 14.1 % lower, respectively, when the burner operated with syngas-natural gas mixtures. The evaluated scenarios demonstrate the combustion potential of syngas-natural gas mixtures and highlight critical areas for further investigation. Additionally, the simulation results supplement results from the gas interchangeability theory.
{"title":"Computational fluid dynamic-assisted interchangeability study of natural gas and syngas co-firing in bluff-body burner","authors":"Daniel A. Quintero-Coronel , Lesme Corredor , German Amador , Patrice Perreault , Arturo Gonzalez-Quiroga","doi":"10.1016/j.fuel.2025.134861","DOIUrl":"10.1016/j.fuel.2025.134861","url":null,"abstract":"<div><div>Co-firing syngas and natural gas in applications where natural gas is the primary fuel could be a viable strategy for incorporating alternative fuels into combustion processes. The proportion of syngas depends on its energy content, which is linked to its composition. Likewise, the properties of natural gas also constrain the syngas percentage. Gas interchangeability methods provide insights into the maximum syngas share to prevent combustion device malfunction. However, these methods do not assess the impact of syngas on burner operation and performance. This study uses validated computational fluid dynamics simulations to examine the influence of syngas-natural mixtures on the operation and performance of a combustion device. The syngas composition corresponds to that obtained in experimental tests for the co-gasification of coal and biomass in a top-lit updraft gasifier using air. The maximum syngas share was 15 vol%, as determined by gas interchangeability theory. The simulations allow for the investigation of syngas effects on flue gas composition, gas velocity, temperature, and OH and NO concentrations. The study includes simulation results for two different burners that validate the model. The results show that adding 15 vol% of syngas led to quicker production and consumption of H<sub>2</sub> and CO. The main differences were observed for OH and NO concentrations, which were 7.2 % higher and 14.1 % lower, respectively, when the burner operated with syngas-natural gas mixtures. The evaluated scenarios demonstrate the combustion potential of syngas-natural gas mixtures and highlight critical areas for further investigation. Additionally, the simulation results supplement results from the gas interchangeability theory.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"392 ","pages":"Article 134861"},"PeriodicalIF":6.7,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-03-01DOI: 10.1016/j.fuel.2025.134873
Muhammad Adib Abdul Rashid , Ahmad Muhsin Ithnin , Wira Jazair Yahya , Wan Nur Izzati Wan Mahdi , Nurul Aiyshah Mazlan , Abdullah Aiman Zulmajdi , Dhani Avianto Sugeng , Kinoshita Eiji
Biodiesel is a prominent renewable energy alternative; however, its lower calorific value and elevated NOx emissions limit its suitability for high-percentage blends in diesel engines. This study addresses these challenges by introducing a novel approach to emulsifier-free B50 biodiesel emulsions with water and ethanol, prepared using the Mix on Demand Emulsification of Ethanol and Water with Biodiesel Blends (MDEEWB) system. The research aims to evaluate the effects of these emulsions on combustion efficiency, engine performance, and emissions. Experimental testing was conducted on a diesel engine at a constant speed of 2400 rpm across brake power levels of 1 kW, 2 kW, 3 kW, and 4 kW. Four fuels were tested: commercial diesel (D5M), B50 biodiesel (B50), emulsifier-free B50 biodiesel with 5 % water (B50W5), and emulsifier-free B50 biodiesel with 2.5 % water and 2.5 % ethanol (B50WE5). The results demonstrate that B50W5 and B50WE5 achieved superior performance at higher loads, with B50WE5 achieving the highest brake thermal efficiency (BTE) of 27.61 % at 4 kW. Notably, B50WE5 recorded the lowest NOx emissions across all loads, including reductions of 49.61 % at 1 kW and 20.84 % at 2 kW compared to B50. This study highlights the potential of emulsifier-free biodiesel-water-ethanol emulsions as eco-conscious diesel fuel alternatives. The findings provide critical insights into enhancing combustion efficiency, optimising fuel utilisation, and mitigating environmental impact in diesel engines. These contributions support the practical application of sustainable fuel technologies in meeting future energy and environmental demands.
{"title":"Emulsifier-free B50 biodiesel-water-ethanol emulsion fuel: A study on combustion characteristics, fuel performance, and emissions","authors":"Muhammad Adib Abdul Rashid , Ahmad Muhsin Ithnin , Wira Jazair Yahya , Wan Nur Izzati Wan Mahdi , Nurul Aiyshah Mazlan , Abdullah Aiman Zulmajdi , Dhani Avianto Sugeng , Kinoshita Eiji","doi":"10.1016/j.fuel.2025.134873","DOIUrl":"10.1016/j.fuel.2025.134873","url":null,"abstract":"<div><div>Biodiesel is a prominent renewable energy alternative; however, its lower calorific value and elevated NOx emissions limit its suitability for high-percentage blends in diesel engines. This study addresses these challenges by introducing a novel approach to emulsifier-free B50 biodiesel emulsions with water and ethanol, prepared using the Mix on Demand Emulsification of Ethanol and Water with Biodiesel Blends (MDEEWB) system. The research aims to evaluate the effects of these emulsions on combustion efficiency, engine performance, and emissions. Experimental testing was conducted on a diesel engine at a constant speed of 2400 rpm across brake power levels of 1 kW, 2 kW, 3 kW, and 4 kW. Four fuels were tested: commercial diesel (D5M), B50 biodiesel (B50), emulsifier-free B50 biodiesel with 5 % water (B50W5), and emulsifier-free B50 biodiesel with 2.5 % water and 2.5 % ethanol (B50WE5). The results demonstrate that B50W5 and B50WE5 achieved superior performance at higher loads, with B50WE5 achieving the highest brake thermal efficiency (BTE) of 27.61 % at 4 kW. Notably, B50WE5 recorded the lowest NOx emissions across all loads, including reductions of 49.61 % at 1 kW and 20.84 % at 2 kW compared to B50. This study highlights the potential of emulsifier-free biodiesel-water-ethanol emulsions as eco-conscious diesel fuel alternatives. The findings provide critical insights into enhancing combustion efficiency, optimising fuel utilisation, and mitigating environmental impact in diesel engines. These contributions support the practical application of sustainable fuel technologies in meeting future energy and environmental demands.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"392 ","pages":"Article 134873"},"PeriodicalIF":6.7,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519019","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-03-01DOI: 10.1016/j.fuel.2025.134895
Mingsheng Luo , Ziyuan Li , Zhi Yang , Yuanyuan Fang , Roshni Rahman
CO2 hydrogenation to methanol is gaining wide attraction as a sustainable approach for carbon utilization. In this study, a cost-effective and highly efficient ZnCuGa-LDH/Al2O3 catalyst was innovatively synthesized to achieve a remarkable 19.54 % CO2 conversion under optimized conditions at 230 ℃, 3.0 MPa and a space velocity of 3600 mL·gcat−1·h−1. The catalyst also exhibits outstanding stability, maintaining consistent performance over 70 h of continuous operation with no marked deactivation. Detailed investigation of reaction parametric studies suggested 230 ℃ as the optimal temperature for maximizing catalytic activity. In-situ DRIFTS results prove the formate synthesis mechanism in CO2 hydrogenation pathway over the synthesized ZnCuGa-LDH/Al2O3 catalyst. This study highlights the potential future application of the ZnCuGa-LDH/Al2O3 catalyst for efficient and durable methanol production.
{"title":"CO2 hydrogenation to methanol over Al2O3-supported Co, Mn OR Zn modified CuGa-LDH catalysts","authors":"Mingsheng Luo , Ziyuan Li , Zhi Yang , Yuanyuan Fang , Roshni Rahman","doi":"10.1016/j.fuel.2025.134895","DOIUrl":"10.1016/j.fuel.2025.134895","url":null,"abstract":"<div><div>CO<sub>2</sub> hydrogenation to methanol is gaining wide attraction as a sustainable approach for carbon utilization. In this study, a cost-effective and highly efficient ZnCuGa-LDH/Al<sub>2</sub>O<sub>3</sub> catalyst was innovatively synthesized to achieve a remarkable 19.54 % CO<sub>2</sub> conversion under optimized conditions at 230 ℃, 3.0 MPa and a space velocity of 3600 mL·g<sub>cat</sub><sup>−1</sup>·h<sup>−1</sup>. The catalyst also exhibits outstanding stability, maintaining consistent performance over 70 h of continuous operation with no marked deactivation. Detailed investigation of reaction parametric studies suggested 230 ℃ as the optimal temperature for maximizing catalytic activity. In-situ DRIFTS results prove the formate synthesis mechanism in CO<sub>2</sub> hydrogenation pathway over the synthesized ZnCuGa-LDH/Al<sub>2</sub>O<sub>3</sub> catalyst. This study highlights the potential future application of the ZnCuGa-LDH/Al<sub>2</sub>O<sub>3</sub> catalyst for efficient and durable methanol production.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"392 ","pages":"Article 134895"},"PeriodicalIF":6.7,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526659","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-03-01DOI: 10.1016/j.fuel.2025.134877
Yongjian Wang , Yixin Zheng , Xin Cheng , Fusheng Liu , Kunqi Gao , Hui Chen , Shengze Yu , Mengshuai Liu
The development of efficient, recyclable, and multifunctional catalysts for CO2 cycloaddition reactions under green conditions remains a significant challenge. In this study, we prepared several biomass-based nano-silicon hybrid scaffolds (CTS-SiO2ImBr) by modifying multiple –NH2 groups in chitosan-functionalized silica with an ionic liquid. These CTS-SiO2ImBr were employed as catalysts for the cycloaddition reactions between CO2 with various epoxides to produce five-membered cyclic carbonates. By optimizing the catalyst structure and reaction conditions, a 96 % yield of propylene carbonate with 99 % selectivity was achieved at 110 °C and 2.0 MPa over 7 h, without the need for additional solvents or co-catalysts. The optimal CTS-SiO2ImBr-8 catalyst could be easily recovered and reused up to five times while maintaining satisfactory stability and high activity. Furthermore, the catalyst demonstrated excellent versatility across a range of substrates. Based on experimental results and density functional theory (DFT) calculations, a plausible reaction mechanism involving synergetic activation of different active sites was proposed. The synergy between multiple hydrogen-bond donors (HBDs), nucleophilic Br–, and Lewis-basic sites in CTS-SiO2ImBr ensures a smooth reaction process that not only eliminates the use of a co-catalyst but also provides a simple, sustainable, cost-effective, and highly efficient synthetic route to cyclic carbonates.
{"title":"Chitosan-derived nano-silicon hybrid scaffolds as a robust and versatile catalyst for boosting CO2 conversion: Experimental and theoretical studies","authors":"Yongjian Wang , Yixin Zheng , Xin Cheng , Fusheng Liu , Kunqi Gao , Hui Chen , Shengze Yu , Mengshuai Liu","doi":"10.1016/j.fuel.2025.134877","DOIUrl":"10.1016/j.fuel.2025.134877","url":null,"abstract":"<div><div>The development of efficient, recyclable, and multifunctional catalysts for CO<sub>2</sub> cycloaddition reactions under green conditions remains a significant challenge. In this study, we prepared several biomass-based nano-silicon hybrid scaffolds (CTS-SiO<sub>2</sub><span><math><mrow><mo>⊂</mo></mrow></math></span>ImBr) by modifying multiple –NH<sub>2</sub> groups in chitosan-functionalized silica with an ionic liquid. These CTS-SiO<sub>2</sub><span><math><mrow><mo>⊂</mo></mrow></math></span>ImBr were employed as catalysts for the cycloaddition reactions between CO<sub>2</sub> with various epoxides to produce five-membered cyclic carbonates. By optimizing the catalyst structure and reaction conditions, a 96 % yield of propylene carbonate with 99 % selectivity was achieved at 110 °C and 2.0 MPa over 7 h, without the need for additional solvents or co-catalysts. The optimal CTS-SiO<sub>2</sub><span><math><mrow><mo>⊂</mo></mrow></math></span>ImBr-8 catalyst could be easily recovered and reused up to five times while maintaining satisfactory stability and high activity. Furthermore, the catalyst demonstrated excellent versatility across a range of substrates. Based on experimental results and density functional theory (DFT) calculations, a plausible reaction mechanism involving synergetic activation of different active sites was proposed. The synergy between multiple hydrogen-bond donors (HBDs), nucleophilic Br<sup>–</sup>, and Lewis-basic sites in CTS-SiO<sub>2</sub><span><math><mrow><mo>⊂</mo></mrow></math></span>ImBr ensures a smooth reaction process that not only eliminates the use of a co-catalyst but also provides a simple, sustainable, cost-effective, and highly efficient synthetic route to cyclic carbonates.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"392 ","pages":"Article 134877"},"PeriodicalIF":6.7,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526656","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-03-01DOI: 10.1016/j.fuel.2025.134804
M.S. Abishek, Sabindra Kachhap
This study aims to develop a sustainable and environmentally friendly fuel alternative by synthesizing CuO nanoparticles using Spondias mombin and blending them with biodiesel derived from Guizotia abyssinica (L.). Several characterizations of nanomaterial are employed to analyse and confirm the structural, morphological, compositional, and optical properties of materials. Biodiesel yield optimization was conducted using machine learning-based optimization (MLO) techniques. Engine performance was evaluated under varying load conditions using test engine. By characterization, it was found that the CuO nanoparticles exhibited particle size ranging from 10 to 75 nm with a polycrystalline structure. The presence of copper, oxygen, and sulfur were confirmed with atomic percentages of 79.59 % and 2.74 % for copper and oxygen, respectively. Cu–O bonds and CuO/Cu2O phases were identified and optical analysis showed declining UV absorption from 193 to 600 nm. The optimized results from MLO yielded optimal results, with ideal M1, M2, and B values of 6.819, 0.217, and 86.07, respectively, Gradient descent and Simulated Annealing Technique provided comparable optimal outcomes; the stochastic technique approach produced optimal values of 16.103, 0.117, and 62.89. The study found that increasing the compression ratio from 16.5 to 18.5 improved brake thermal efficiency (BTE) by 1.39 %. Adding CuO nanoparticles improved BTE by 0.36 %, while biodiesel mixes reduced BTE by 1.53 %. CuO nanoparticles also reduced CO and PM emissions by 11.55 % and 20.24 %, respectively. The MLO technique effectively determined optimal biodiesel production parameters. CuO nanoparticles improve biodiesel performance and emissions, demonstrating potential for sustainable energy applications.
{"title":"Sustainable synthesis of copper oxide nanoparticles using Spondias mombin and biodiesel production from Guizotia abyssinica: Engine performance, emission characteristics, and machine learning-based optimization","authors":"M.S. Abishek, Sabindra Kachhap","doi":"10.1016/j.fuel.2025.134804","DOIUrl":"10.1016/j.fuel.2025.134804","url":null,"abstract":"<div><div>This study aims to develop a sustainable and environmentally friendly fuel alternative by synthesizing CuO nanoparticles using <em>Spondias mombin</em> and blending them with biodiesel derived from <em>Guizotia abyssinica</em> (L.). Several characterizations of nanomaterial are employed to analyse and confirm the structural, morphological, compositional, and optical properties of materials. Biodiesel yield optimization was conducted using machine learning-based optimization (MLO) techniques. Engine performance was evaluated under varying load conditions using test engine. By characterization, it was found that the CuO nanoparticles exhibited particle size ranging from 10 to 75 nm with a polycrystalline structure. The presence of copper, oxygen, and sulfur were confirmed with atomic percentages of 79.59 % and 2.74 % for copper and oxygen, respectively. Cu–O bonds and CuO/Cu<sub>2</sub>O phases were identified and optical analysis showed declining UV absorption from 193 to 600 nm. The optimized results from MLO yielded optimal results, with ideal M1, M2, and B values of 6.819, 0.217, and 86.07, respectively, Gradient descent and Simulated Annealing Technique provided comparable optimal outcomes; the stochastic technique approach produced optimal values of 16.103, 0.117, and 62.89. The study found that increasing the compression ratio from 16.5 to 18.5 improved brake thermal efficiency (BTE) by 1.39 %. Adding CuO nanoparticles improved BTE by 0.36 %, while biodiesel mixes reduced BTE by 1.53 %. CuO nanoparticles also reduced CO and PM emissions by 11.55 % and 20.24 %, respectively. The MLO technique effectively determined optimal biodiesel production parameters. CuO nanoparticles improve biodiesel performance and emissions, demonstrating potential for sustainable energy applications.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"392 ","pages":"Article 134804"},"PeriodicalIF":6.7,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519022","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The effect of water addition on the laminar burning velocities (LBVs) of ethanol-gasoline mixtures was investigated at pressures of 1.0 and 2.0 atm, temperatures from 373 to 433 K, equivalence ratios between 0.7 and 1.4, and water contents varying from 0 % to 20 %. Experiments were conducted to provide a new dataset for model validation and characterize the impact of water addition on LBVs. It was observed that the LBVs of the E85 mixtures gradually decrease with increasing water content, while the Markstein length gradually increases with the addition of water. The obtained LBV data were validated against seven literature models. Three representative models were utilized in the chemical kinetic analyses. It was found that the addition of water did not significantly impact the reaction pathways. Sensitivity analyses indicate that third-body reactions involving H2/O2 chemistry, as well as the reactions related to C1 species, are of considerable importance for flame propagation. A nearly linear relationship was observed between the LBVs and the maximum concentration of (H + OH) under varying water contents and equivalence ratios. Although different models exhibit good consistency in predicting the LBVs, notable discrepancies exist in their descriptions of the thermal, transport, and chemical kinetic effects associated with water addition among the models.
{"title":"Effects of water addition on the laminar burning velocities of ethanol/iso-octane mixtures","authors":"Tianqi Zhang , Xue Jiang , Zefeng Lin , Zuohua Huang , Wei Zhu , Linxun Xu , Suxian Xu","doi":"10.1016/j.fuel.2025.134864","DOIUrl":"10.1016/j.fuel.2025.134864","url":null,"abstract":"<div><div>The effect of water addition on the laminar burning velocities (LBVs) of ethanol-gasoline mixtures was investigated at pressures of 1.0 and 2.0 atm, temperatures from 373 to 433 K, equivalence ratios between 0.7 and 1.4, and water contents varying from 0 % to 20 %. Experiments were conducted to provide a new dataset for model validation and characterize the impact of water addition on LBVs. It was observed that the LBVs of the E85 mixtures gradually decrease with increasing water content, while the Markstein length gradually increases with the addition of water. The obtained LBV data were validated against seven literature models. Three representative models were utilized in the chemical kinetic analyses. It was found that the addition of water did not significantly impact the reaction pathways. Sensitivity analyses indicate that third-body reactions involving H<sub>2</sub>/O<sub>2</sub> chemistry, as well as the reactions related to C1 species, are of considerable importance for flame propagation. A nearly linear relationship was observed between the LBVs and the maximum concentration of (H + OH) under varying water contents and equivalence ratios. Although different models exhibit good consistency in predicting the LBVs, notable discrepancies exist in their descriptions of the thermal, transport, and chemical kinetic effects associated with water addition among the models.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"392 ","pages":"Article 134864"},"PeriodicalIF":6.7,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526655","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-03-01DOI: 10.1016/j.fuel.2025.134869
Yixiang Shu , Bin Liu , Hanlin Zhang , Ao Zhou , Su Zhang , Zhaochen Shi , Zhongfa Hu , Xuebin Wang
{"title":"Corrigendum to “Process design and optimization on upgrading and utilization of ultra-highquality oil shale by pyrolysis” [Fuel 390 (2025) 134675]","authors":"Yixiang Shu , Bin Liu , Hanlin Zhang , Ao Zhou , Su Zhang , Zhaochen Shi , Zhongfa Hu , Xuebin Wang","doi":"10.1016/j.fuel.2025.134869","DOIUrl":"10.1016/j.fuel.2025.134869","url":null,"abstract":"","PeriodicalId":325,"journal":{"name":"Fuel","volume":"389 ","pages":"Article 134869"},"PeriodicalIF":6.7,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552050","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-03-01DOI: 10.1016/j.fuel.2025.134885
Kirill A. Kuzmin , Aleksey S. Ivkin , Mikhail A. Vovk , Viacheslav A. Rudko
The use of diesel fuel in northern climates requires improvement of its cold flow properties, most often polymeric pour point depressants based on copolymers of alpha-olefins or alkyl methacrylates are used for this purpose. One of the problems arising in this method of improving cold flow properties is the significant dependence of the effectiveness of the pour point depressants on the hydrocarbon composition of the fuel. In this work the effect of pour point depressants based on copolymers of ethylene with vinyl acetate and copolymers of alkyl methacrylates with benzyl methacrylate on cold flow properties of diesel fuels and fractions of different genesis was studied. It was found that the cold filtering point of fuels without additives is mainly influenced by the average mass length of n-paraffins, and the effectiveness of pour point depressants depends on the relative dispersion of n-paraffins − a parameter reflecting the uniformity of distribution of n-paraffins by lengths, the higher the relative dispersion of n-paraffins in the fuel, the stronger the reduction of the cold filtering plugging point of fuel when pour point depressants are introduced into it. This fact can be explained by more uniform crystal formation in fuels with high relative dispersion of n-paraffins, and as a consequence more effective adsorption of additive molecules, which inhibit crystal growth and improve the filterability and flowability of fuel at low temperature.
{"title":"Pour point depressant efficacy for diesel fuels with different n-paraffin distribution","authors":"Kirill A. Kuzmin , Aleksey S. Ivkin , Mikhail A. Vovk , Viacheslav A. Rudko","doi":"10.1016/j.fuel.2025.134885","DOIUrl":"10.1016/j.fuel.2025.134885","url":null,"abstract":"<div><div>The use of diesel fuel in northern climates requires improvement of its cold flow properties, most often polymeric pour point depressants based on copolymers of alpha-olefins or alkyl methacrylates are used for this purpose. One of the problems arising in this method of improving cold flow properties is the significant dependence of the effectiveness of the pour point depressants on the hydrocarbon composition of the fuel. In this work the effect of pour point depressants based on copolymers of ethylene with vinyl acetate and copolymers of alkyl methacrylates with benzyl methacrylate on cold flow properties of diesel fuels and fractions of different genesis was studied. It was found that the cold filtering point of fuels without additives is mainly influenced by the average mass length of n-paraffins, and the effectiveness of pour point depressants depends on the relative dispersion of n-paraffins − a parameter reflecting the uniformity of distribution of n-paraffins by lengths, the higher the relative dispersion of n-paraffins in the fuel, the stronger the reduction of the cold filtering plugging point of fuel when pour point depressants are introduced into it. This fact can be explained by more uniform crystal formation in fuels with high relative dispersion of n-paraffins, and as a consequence more effective adsorption of additive molecules, which inhibit crystal growth and improve the filterability and flowability of fuel at low temperature.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"392 ","pages":"Article 134885"},"PeriodicalIF":6.7,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526657","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-28DOI: 10.1016/j.fuel.2025.134860
Xia Li , Shuyan Liu , Yahui Yin , Weilian Zhang , Chenglong Sun , Zilong Yu , Yu Zhou , Chun Zhao , Zhiguo Liu , Hongfei Xiang , Xianzhen Xu
Cyclohexane and ethyl acetate, as essential organic solvents, are hard to separate effectively because they form an azeotropic mixture. Due to the limitations of traditional methods, developing eco-friendly separation technologies is crucial. In this work, COSMOthermX was used to screen two ionic liquids (ILs) 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([EMIM][NTF2]) and 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([BMIM][NTF2]) as extractants for the separation of ethyl acetate and cyclohexane. The liquid–liquid equilibrium (LLE) data of cyclohexane + ethyl acetate + [EMIM][NTF2]/[BMIM][NTF2] were measured at 298.15, 308.15, and 318.15 K. Furthermore, the reliability of the experimental data was evaluated using the Othmer-Tobias equation. The nonrandom two-liquid (NRTL) model was employed to correlate the LLE data and derive the corresponding model parameters. The fact that the root-mean-square deviation (RMSD) value is less than 1.5 %, indicates good correlation between the NRTL model and the experimental data. Based on macroscopic experimental findings, when xethyl acetate = 0.0657 in the initial system, the S[EMIM][NTF2] and S[BMIM][NTF2] are 47.97 and 32.64, respectively. Under these conditions, molecular dynamics (MD) simulations were utilized to investigate the microscopic mechanism of LLE. By analyzing the self-diffusion coefficients (D) and radial distribution function (RDF), it can be concluded that the extraction performance of [EMIM][NTF2] is greater than that of [BMIM][NTF2]. Through experimental results and microscopic mechanism analysis, ILs have been proven to efficiently extract ethyl acetate from mixture. In addition, an efficient extraction process was designed based on the selected IL using Aspen Plus.
{"title":"Experimental and mechanistic study on liquid–liquid equilibrium for the separation of cyclohexane and ethyl acetate using imidazolium ionic liquids","authors":"Xia Li , Shuyan Liu , Yahui Yin , Weilian Zhang , Chenglong Sun , Zilong Yu , Yu Zhou , Chun Zhao , Zhiguo Liu , Hongfei Xiang , Xianzhen Xu","doi":"10.1016/j.fuel.2025.134860","DOIUrl":"10.1016/j.fuel.2025.134860","url":null,"abstract":"<div><div>Cyclohexane and ethyl acetate, as essential organic solvents, are hard to separate effectively because they form an azeotropic mixture. Due to the limitations of traditional methods, developing eco-friendly separation technologies is crucial. In this work, COSMOthermX was used to screen two ionic liquids (ILs) 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([EMIM][NTF<sub>2</sub>]) and 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([BMIM][NTF<sub>2</sub>]) as extractants for the separation of ethyl acetate and cyclohexane. The liquid–liquid equilibrium (LLE) data of cyclohexane + ethyl acetate + [EMIM][NTF<sub>2</sub>]/[BMIM][NTF<sub>2</sub>] were measured at 298.15, 308.15, and 318.15 K. Furthermore, the reliability of the experimental data was evaluated using the Othmer-Tobias equation. The nonrandom two-liquid (NRTL) model was employed to correlate the LLE data and derive the corresponding model parameters. The fact that the root-mean-square deviation (RMSD) value is less than 1.5 %, indicates good correlation between the NRTL model and the experimental data. Based on macroscopic experimental findings, when <em>x</em><sub>ethyl acetate</sub> = 0.0657 in the initial system, the <em>S</em><sub>[EMIM][NTF2]</sub> and <em>S</em><sub>[BMIM][NTF2]</sub> are 47.97 and 32.64, respectively. Under these conditions, molecular dynamics (MD) simulations were utilized to investigate the microscopic mechanism of LLE. By analyzing the self-diffusion coefficients (<em>D</em>) and radial distribution function (RDF), it can be concluded that the extraction performance of [EMIM][NTF<sub>2</sub>] is greater than that of [BMIM][NTF<sub>2</sub>]. Through experimental results and microscopic mechanism analysis, ILs have been proven to efficiently extract ethyl acetate from mixture. In addition, an efficient extraction process was designed based on the selected IL using Aspen Plus.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"392 ","pages":"Article 134860"},"PeriodicalIF":6.7,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143512749","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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