Fuel最新文献

{"title":"Experimental study of emissions and knock in a cooperative fuel research engine using binary gasoline-oxyhydrogen blend","authors":"L.L. Cabral-Machuca, D. de la Rosa-Urbalejo, S. Martínez-Martínez, M. García-Yera, S. Mendez-Díaz","doi":"10.1016/j.fuel.2026.138674","DOIUrl":"10.1016/j.fuel.2026.138674","url":null,"abstract":"<div><div>This study investigates the effects of oxyhydrogen (HHO) gas as a gasoline additive on combustion characteristics, knock behavior, and exhaust emissions using a modified CFR F1/F2 engine equipped with a port fuel injection system. While prior studies have highlighted the potential of HHO to enhance combustion efficiency and reduce emissions, few have examined its behavior under controlled compression and intake conditions in a standardized knock testing environment. In this work, the HHO flow rate was kept constant while varying the compression ratio (CR = 7.36, 7.86, and 8.45) and intake air temperature (<span><math><msub><mi>T</mi><mrow><mtext>air</mtext></mrow></msub></math></span> = 38 <span><math><msup><mstyle><mspace></mspace></mstyle><mrow><mo>∘</mo></mrow></msup></math></span>C and 68 <span><math><msup><mstyle><mspace></mspace></mstyle><mrow><mo>∘</mo></mrow></msup></math></span>C). The results reveal that HHO addition significantly accelerates combustion, with the duration of the combustion phasing decreasing by up to 60.6% compared to pure gasoline (G100) at <span><math><msub><mi>T</mi><mrow><mtext>air</mtext></mrow></msub></math></span> = 68 <span><math><msup><mstyle><mspace></mspace></mstyle><mrow><mo>∘</mo></mrow></msup></math></span>C. This faster combustion leads to higher knock intensity (KI) and peak pressure (KP), especially at elevated <span><math><msub><mi>T</mi><mrow><mtext>air</mtext></mrow></msub></math></span>. GHHO exhibited up to 31.1% higher KP at 38 <span><math><msup><mstyle><mspace></mspace></mstyle><mrow><mo>∘</mo></mrow></msup></math></span>C and 35.6% at 68 <span><math><msup><mstyle><mspace></mspace></mstyle><mrow><mo>∘</mo></mrow></msup></math></span>C, while the average maximum pressure increased by 2.95% compared to G100 at CR = 7.36. Knock frequency exceeded 80% for both fuels at CRs above 7.5, indicating increased knock susceptibility at higher pressures and temperatures.</div><div>Emission analysis showed that increasing <span><math><msub><mi>T</mi><mrow><mtext>air</mtext></mrow></msub></math></span> from 38 <span><math><msup><mstyle><mspace></mspace></mstyle><mrow><mo>∘</mo></mrow></msup></math></span>C to 68 <span><math><msup><mstyle><mspace></mspace></mstyle><mrow><mo>∘</mo></mrow></msup></math></span>C reduced particulate matter (PM) by up to 99.6%, with HHO further lowering PM by 89.2% at CR = 8.45. Carbon monoxide (CO) decreased with CR at 38 <span><math><msup><mstyle><mspace></mspace></mstyle><mrow><mo>∘</mo></mrow></msup></math></span>C but increased at 68 <span><math><msup><mstyle><mspace></mspace></mstyle><mrow><mo>∘</mo></mrow></msup></math></span>C due to oxygen limitation, while carbon dioxide (CO<sub>2</sub>) remained nearly constant (<span><math><mrow><mo>≈</mo></mrow><mn>13</mn><mi>%</mi></math></span>). Hydrocarbon (HC) and nitrogen oxide (NO<sub>x</sub>) emissions exhibited complex dependencies on CR and <span><math><msub><mi>T</mi><mrow><mtext>air</mtext></mrow></msub></math></spa","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138674"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186555","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}

{"title":"Al-Content-Tuned Ni-Based amorphous Silica-Alumina catalysts for efficient hydrodeoxygenation of lignin phenols under mild conditions","authors":"Jingfeng Wu ,&nbsp;Jie Pan ,&nbsp;Shenliang Hou ,&nbsp;Xiaorui Du ,&nbsp;Shurong Wang","doi":"10.1016/j.fuel.2026.138624","DOIUrl":"10.1016/j.fuel.2026.138624","url":null,"abstract":"<div><div>Catalytic hydrodeoxygenation (HDO) serves as a crucial strategy for the valorization of lignin-derived oil into hydrocarbon fuels. Although earth-abundant transition-metal catalysts offer compelling economic advantages, their practical implementation in HDO is constrained by intrinsically inferior activity, necessitating harsh operating conditions. One way to overcome this limitation resides in the rational engineering the support to creating tailored active sites that synergistically couple with the metallic phase, thereby markedly enhancing HDO performance under milder conditions. In this study, nickel-based catalysts supported on amorphous silica-alumina (Ni/ASA) catalysts with tailoring Al content were synthesized. Precise modulation of Al content directly governs catalyst morphology, Ni dispersion, and acid site distribution. Among the series, Ni/ASA-1Al, featuring a large specific surface area, minimal Ni particle size, and maximum density of strong acid sites, exhibited optimal catalytic performance. Under optimized conditions (200 °C, 4 h, 1 MPa H₂), complete guaiacol conversion was achieved with a cyclohexane yield of 93.3%. Moreover, Ni/ASA-1Al showed excellent versatility in the HDO of diverse phenolic monomers, dimers, and bio-oil. This work provides fundamental insights into the Al-mediated modulation of ASA-supported catalysts and establishes a scalable strategy for designing cost-effective catalysts for bio-oil upgrading.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138624"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186645","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}

{"title":"Electrocatalytic upcycling of textile wastewater and green hydrogen production using WSe2/Ti3C2Tx||PCE electrode in a circular economy approach","authors":"Vibhuti Prajapati,&nbsp;Rahul Patel,&nbsp;Ayushi Shah,&nbsp;Pratik M. Pataniya,&nbsp;C.K. Sumesh","doi":"10.1016/j.fuel.2026.138662","DOIUrl":"10.1016/j.fuel.2026.138662","url":null,"abstract":"<div><div>Hybrid water electrolysis enables concurrent hydrogen production from wastewater while supporting environmental cleanup, advancing Sustainable Development Goals related to clean energy, water, sanitation, and climate action. This dual approach promotes sustainability by integrating green hydrogen production with wastewater treatment. In this study, a binder-free WSe₂/Ti₃C₂T_x heterostructure electrode is introduced as a cathode, fabricated via an environmentally friendly, simple handprint method on biodegradable cellulose paper. The self-supported heterostructure improves charge transfer, exposes active sites, and enhances catalytic efficiency. Real textile wastewater was treated in a lab-scale electrochemical cell with a plastic chip electrode (PCE) as the anode and WSe₂/Ti₃C₂T_x as the cathode. The electrochemical treatment lasted 120 min, yielding 94% degradation efficiency for textile wastewater. Reductions in water quality parameters, including chemical oxygen demand (COD) and biological oxygen demand (BOD), were 50% and 86%, respectively, indicating effective removal of organic matter. The electrochemical energy consumption was determined to be 35 kWh/m3, indicating favorable energy efficiency suitable for practical applications. The treated effluent was reused for water splitting at a WSe₂/Ti₃C₂T_x electrode, yielding results comparable to those obtained in 1 M KOH. The electrode is also stable upto 150 hr in treated wastewater + 1 M KOH electrolyte. This dual-function approach exemplifies a circular-economy strategy, in which textile wastewater is effectively degraded and converted into a valuable resource for sustainable hydrogen production.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138662"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186749","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}

{"title":"Investigating the effect of emulsion water added to high-cetane fuel in RCCI engine fueled with E85/n-heptane on spray, combustion, emission, and performance characteristics","authors":"Ata Ahmadabadi ,&nbsp;Hamed Chehrmonavari ,&nbsp;Morteza Targolghasemi ,&nbsp;Seyed Abdullah Mousavi ,&nbsp;Amirhasan Kakaee","doi":"10.1016/j.fuel.2026.138695","DOIUrl":"10.1016/j.fuel.2026.138695","url":null,"abstract":"<div><div>Reactivity-controlled compression ignition (RCCI) is a promising alternative to conventional engines, offering the potential to enhance fuel efficiency and reduce greenhouse gas emissions through optimized fuel delivery. However, sustaining stable combustion under different conditions remains challenging, especially when selecting fuel blends. While RCCI mitigates emissions, the utilization of high-carbon fuels still contributes to the overall carbon footprint. Moreover, the trade-off between incomplete combustion products and nitrogen oxide (NOx) emissions requires further investigation. This study investigates the influence of water addition on an RCCI engine fueled with E85 and n-heptane. Two distinct approaches were examined: the Alternative Water (AW) approach, where water replaces 5–20% of the high-reactivity fuel (HRF) by mass, and the Extra Water (EW) approach, where water is added to the HRF in the same increments. A computational model was developed using CONVERGE CFD, validated against experimental results, and utilized for numerical analysis. The results indicate that introducing small quantities of water via the AW method not only cools the charge mixture but also improves spray atomization and enhances combustion characteristics. Notably, substituting 20% of the HRF with water in the AW method yielded a 25% reduction in NOx emissions. In the EW method, adding just 5% water resulted in significant decreases in CO and hydrocarbon emissions by 58% and 21%, respectively. However, it was observed that emission trends varied under distinct operating conditions. Ultimately, water injection improved gross thermal efficiency by approximately 6%, demonstrating its viability for achieving cleaner, high-efficiency RCCI performance.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138695"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186698","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}

{"title":"Multiphase flow dynamics and flow pattern analysis in production wellbore during subsurface carbon storage","authors":"Fengyuan Zhang ,&nbsp;Zhenyang Ji ,&nbsp;Ruihan Lu ,&nbsp;Zhenhua Rui ,&nbsp;Qiang Xia ,&nbsp;Wenxing Cao","doi":"10.1016/j.fuel.2026.138670","DOIUrl":"10.1016/j.fuel.2026.138670","url":null,"abstract":"<div><div>Understanding the multiphase transport behavior in production wells is critical for the safety and efficiency of Carbon Capture, Utilization, and Storage (CCUS) systems. In this study, a wellbore numerical model was established using computational fluid dynamics (CFD), incorporating the CO₂-induced variations in produced-fluid properties. Based on the simulation results, a novel flow-pattern identification method tailored for CO₂ Enhanced Oil Recovery (CO₂-EOR) production wells was proposed. In addition, by integrating this identification method with an interphase mass-transfer model for the wellbore, a dedicated pressure-drop prediction model for CO₂-EOR production wells was developed. Finally, numerical simulations were conducted to investigate how key factors, including CO₂ content, water cut, and gas–liquid ratio, govern flow pattern transitions and pressure-gradient evolution, thereby identifying the major controlling factors of multiphase flow in CO₂-EOR production wellbores. The findings provide a theoretical basis for optimizing flow assurance strategies in complex subsurface carbon storage and utilization projects.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138670"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186697","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}

{"title":"Landfill emissions and environmental Challenges: A comprehensive review","authors":"Abderrahim Lakhouit","doi":"10.1016/j.fuel.2026.138671","DOIUrl":"10.1016/j.fuel.2026.138671","url":null,"abstract":"<div><div>Landfills are significant sources of anthropogenic methane, carbon dioxide, and odorous compounds, contributing to local environmental degradation and climate change. Effective management of these emissions is critical for protecting ecosystems, air quality, and public health. Although research has explored landfill gas generation, monitoring, and mitigation separately, there remains a lack of synthesis that integrates emission quantification, environmental and health impacts, and mitigation strategies with sustainability objectives. This review provides a holistic analysis of landfill emissions and management practices, focusing on microbial gas generation mechanisms, quantification methods, environmental and health consequences, and mitigation technologies, while highlighting alignment with the United Nations Sustainable Development Goals, particularly sustainable cities, responsible consumption, and climate action. Methane and carbon dioxide dominate landfill gas emissions, while odors are primarily derived from volatile organic and sulfur-containing compounds. Emission profiles are influenced by waste composition, moisture content, temperature, and operational practices. Mitigation approaches, including landfill design optimization, gas capture and utilization, biofiltration, chemical scrubbing, engineered covers, and in-situ aeration, show varying effectiveness depending on site conditions. Despite challenges, including regional variability, limited long-term monitoring, technical and financial constraints, and social and regulatory barriers, integrating measurement, modeling, and adaptive management is necessary to optimize emission reduction. By synthesizing knowledge and identifying research gaps, this review provides a framework that supports evidence-based decision-making. It is essential for academia to advance predictive models and interdisciplinary research, and for policymakers and stakeholders to implement sustainable, socially acceptable landfill management strategies that reduce emissions while promoting urban sustainability and climate action.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138671"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186786","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}

{"title":"Tuning the Cu/Zn ratio in copper-zinc phosphate catalysts: Mechanistic insights into activity and stability of anisole acetylation","authors":"Yuting Luo ,&nbsp;Yingjie Wang ,&nbsp;Rui Wang ,&nbsp;Xiao Fan ,&nbsp;Meng Xu ,&nbsp;Junhua Liu ,&nbsp;Fang Wang","doi":"10.1016/j.fuel.2026.138667","DOIUrl":"10.1016/j.fuel.2026.138667","url":null,"abstract":"<div><div>A series of Cu-Zn phosphate catalysts with different Cu/Zn ratios were prepared by a co-precipitation method and were used to catalyze the reaction of anisole with acetyl chloride. Among them, both the CuP and Cu₂ZnP catalysts showed the best initial catalytic performance, and the yield of <em>p</em>-methoxyacetophenone (<em>p</em>-MAP) reached as high as 87.9% and 88.3%, respectively. There were two reasons for this high <em>p</em>-MAP yield: (1) A suitable Cu/Zn molar ratio increased the number of acidic sites and the strength of acidity; (2) The generation of more Cu⁺ species made it easier for Cu⁺ to coordinate with acetyl chloride as active sites, thereby enhancing catalytic activity. Meanwhile, what was particularly interesting was that the Cu₂ZnP catalyst exhibited superior catalytic stability compared to the CuP one after multi-cycle tests. This was mainly attributed to excessive carbon deposition on the CuP catalyst, which might cover the active sites and significantly reduce its activity. By comparison, the Cu₂ZnP catalyst showed a higher surface oxygen content, which promoted the formation of more oxygen vacancies. The synergistic effect between Cu and Zn metals in the phosphates enhanced the removal efficiency of deposits.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138667"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186798","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}

{"title":"Revealing the role of CeO2 in promotion ammonia bisulfate decomposition on Mn/TiO2 catalyst for low temperature NH3-SCR","authors":"Jiaqi Gao,&nbsp;Meihong Wu,&nbsp;Yujie Jia,&nbsp;Qi Cai,&nbsp;Fumei Wang,&nbsp;Boxiong Shen","doi":"10.1016/j.fuel.2026.138708","DOIUrl":"10.1016/j.fuel.2026.138708","url":null,"abstract":"<div><div>Ammonia bisulfate (ABS) deposition is one of the primary causes for sulfur-induced deactivation in low-temperature NH₃-selective catalytic reduction (NH₃-SCR), posing a significant challenge to Mn-based catalysts. Although Ce doping is recognized for improving sulfur tolerance, its precise role in catalytically decomposing ABS remains unclear. This study systematically elucidates the mechanism by which Ce promotes ABS decomposition over Mn/TiO₂ catalyst using a multi-technique approach. Results demonstrate that Ce doping not only enhances the low temperature NO conversion over Mn/TiO₂ to over 93% at 120–300 °C but also significantly improves its resistance to SO₂ and H₂O. Furthermore, TG-MS and TPSR analyses reveal that Ce doping lowers the onset temperature for ABS decomposition, advancing SO₂ release to 120 °C and facilitating NO reduction by ABS-derived NH₄⁺ at temperatures as low as 100–150 °C. Combined XPS and <em>in-situ</em> DRIFTS studies indicate that Ce modifies surface properties, preserves high Mn⁴⁺ and Ce⁴⁺ ratios, and alters sulfate adsorption configurations. DFT calculations further confirm that Ce doping weakens the binding of both NH₄⁺ and HSO₄^- fragments, diverts HSO₄^- to Ce sites, and drastically reduces the energy barrier for SO₂ desorption, thereby protecting Mn from sulfation. These findings establish a dual mechanism that Ce acts as a promote site for sulfate adsorption while actively catalyzing low-temperature decomposition of ABS. This work clarifies the promotional role of Ce and offers a validated strategy for designing sulfur‑resistant SCR catalysts via rational engineering of bimetallic active sites.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138708"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186796","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}

{"title":"Experimental Investigation of ammonia energy ratio and valve overlap angle effects on combustion performance and emissions in Dual-Fuel engines","authors":"Zhaoming Huang ,&nbsp;Tianyu Zhu ,&nbsp;Liangmo Wang ,&nbsp;Li Wang ,&nbsp;Abdallah S. Ali ,&nbsp;Mohamed G.A. Nassef ,&nbsp;Tao Wang ,&nbsp;Rasha H. Ahmed","doi":"10.1016/j.fuel.2026.138623","DOIUrl":"10.1016/j.fuel.2026.138623","url":null,"abstract":"<div><div>Ammonia-hydrogen co-combustion offers a promising pathway for carbon–neutral internal combustion engines (ICEs), yet the synergistic effects of ammonia energy ratio (AER) and valve overlap angle (VOA) on combustion dynamics and emissions lack comprehensive analysis in dual-fuel engines. This study experimentally investigates the interplay between AER, VOA, and operating conditions (load, speed) in a turbocharged dual-fuel engine. Results reveal that increasing AER from 0% to 86% at 2000 rpm and 5 bar BMEP reduces peak combustion temperature by ∼ 26% (2700 K to 2000 K), heat transfer losses by 25% (43% to 32%), and NOx emissions by 64%, albeit with a 100% increase in unburned NH₃ emissions and doubled combustion duration. Higher loads (BMEP &gt; 5 bar) enable AER exceeding 95%, while elevated engine speeds prolong ignition delay and limit maximum AER. Negative VOA reduces pumping losses and internal exhaust gas recirculation (EGR), enhancing combustion stability and AER tolerance. Conversely, positive VOA increases EGR, destabilizing combustion and restricting AER to 25% at 50 °CA overlap. Optimizing valve-closed injection timing improves mixture homogeneity and combustion efficiency. This work establishes a foundational framework for balancing stability, efficiency, and emissions in ammonia-hydrogen engines, emphasizing the necessity of synergistic parameter optimization under dynamic operating conditions.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138623"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186198","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}

{"title":"Development of a revised molecular model for asphalt oxidation and its implications for polymer compatibility","authors":"Aniruddha Chowdhury ,&nbsp;Pouria Nourian ,&nbsp;Jason Wiley ,&nbsp;Nazimuddin Wasiuddin ,&nbsp;Andrew Peters","doi":"10.1016/j.fuel.2026.138564","DOIUrl":"10.1016/j.fuel.2026.138564","url":null,"abstract":"<div><div>The incorporation of waste plastic in asphalt has emerged as a promising approach to improve binder properties while promoting sustainable practices. However, oxidative aging of asphalt significantly affects its durability through both short-term fast-rate and long-term constant-rate aging processes, and their impact on asphalt-polymer interaction remains poorly understood. This work presents a two-part investigation of the effect of oxidative aging of asphalt on polymer-asphalt compatibility using molecular dynamics (MD) simulations and Flory-Huggins (FH) theory. First, different existing oxidized asphalt molecular models are considered, and a new refined model is created. Orbital electronegativity calculations are used as a computationally tractable proxy for quantum chemistry methods to predict oxidation sites. Then, isolated oxidation of SARA (saturates, asphaltenes, resins, aromatics) fractions is conducted to understand how oxidation affects the different solubility classes. Finally, an in-depth analysis of the effect of oxidative aging (unoxidized, 1 day, 5 days, 10 days, and 30 days of oxidation) mechanism on polyethylene-modified-asphalt using molecular dynamics is carried out. Results reveal an approximately linear relationship between increasing oxygen content and the FH interaction parameter (χ), with the most significant compatibility shift occurring during the initial fast-rate oxidation phase. The findings also quantify how oxidative aging differently impacts the SARA fraction, with aromatics exhibiting the highest sensitivity. This revised oxidation model provides an MD framework for predicting long-term phase stability of polymer-modified asphalt binders.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"417 ","pages":"Article 138564"},"PeriodicalIF":7.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146102751","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}