Energy & Fuels最新文献

{"title":"Displacement-History Control of Low-Salinity Waterflooding in Chalk: Insights from Early Brine Switching","authors":"Rasoul Mokhtari,&nbsp;Karen Louise Feilberg","doi":"10.1021/acs.energyfuels.6c04411","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.6c04411","url":null,"abstract":"<p>Low-salinity waterflooding is widelyrecognized as a promisingenhanced oil recovery method, yet its reported performance remainshighly variable because the observed response reflects not only brinecomposition, but also the displacement state of the porous mediumat the time the injected brine is introduced. While most previousstudies have focused on optimizing brine chemistry, the mechanisticrole of injection timing and displacement history has received farless attention. In this study, we investigate how the timing of brineswitching governs low-salinity response in chalk by introducing anearly tertiary flooding design, in which the injected brine is switchedimmediately after secondary brine breakthrough. This approach enablescontrolled probing of an intermediate saturation state representativeof the reservoir region just behind the advancing flood front. Theresulting recovery behavior was interpreted together with ion chromatographymeasurements to track brine displacement and chemical-front propagation.The results show that the apparent efficiency of low-salinity floodingis strongly governed by displacement history. Conventional tertiaryinjection produced negligible incremental recovery, whereas earlytertiary injection of diluted seawater yielded 11.3% additional oilrecovery (11.8% when formation water was used as the tertiary brine),comparable to values commonly reported for secondary low-salinityflooding. Ion chromatography revealed that the onset of tertiary oilproduction occurred only after the preceding brine had been displacedfrom the core. This indicates that chemical-front propagation, insitu mixing, and fluid accessibility govern when the tertiary responsebecomes observable. The data also confirmed transient formation-waterbanks ahead of the injected brine front. These findings indicate thattertiary low-salinity performance is controlled not only by brinecomposition, but also by the fluid occupancy and chemical accessibilityinherited from prior flooding at the moment of brine introduction.More broadly, the results support viewing secondary, early tertiary,and conventional tertiary flooding as successive stages of flood maturity,each probing a different displacement state of the reservoir. Conventionaltertiary corefloods may therefore underestimate the observable low-salinityresponse by introducing the modified brine only after extensive priorbrine invasion and oil displacement. This highlights injection timingas a key mechanistic variable in chalk waterflooding.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"40 44","pages":"24228–24236"},"PeriodicalIF":6.0,"publicationDate":"2026-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149330316","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 CO2/CH4 Competitive Adsorption Behaviors in Shale under Different Feed Gas Injection Methods","authors":"Haiping Hu,&nbsp;Junping Zhou,&nbsp;Xuefu Xian,&nbsp;Chenghao Xu,&nbsp;Yifan Peng,&nbsp;Yinming Chen,&nbsp;Hao Yuan,&nbsp;Ying Li","doi":"10.1021/acs.energyfuels.6c04861","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.6c04861","url":null,"abstract":"<p>Understanding the CO₂ and CH₄ competitiveadsorption behavior is crucial for the engineering optimization ofthe CO₂-enhanced shale gas recovery (CO₂-ESGR)process. Most studies evaluate CO₂ and CH₄ competitiveadsorption behaviors by simultaneously injecting their mixed gases,which does not reflect real conditions, as CH₄ initiallyexists in the reservoir and CO₂ is injected at a laterstage. Whether premixed experiments can adequately represent thissequential process therefore remains unclear. In this study, a comparisonof different competitive adsorption measurement methods, includingpremixed CO₂ and CH₄ (CO₂ and CH₄ coinjection) and CO₂ huff-and-puff (CO₂ injection into a CH₄-preadsorbed shale sample), was conductedunder different temperature and pressure conditions. The results showthat that competitive adsorption is strongly dependent on the injectionpathway. With increasing pressure, huff-and-puff showed a steeperrise in CO₂ uptake and a decline in residual CH₄, whereas premixed adsorption showed a slower increase in CO₂ uptake and a slight increase in CH₄ uptake. Underthe same equilibrium conditions, huff-and-puff retained higher adsorptioncapacity for both gases. In both pathways, shale preferentially adsorbedCO₂ over CH₄, and the adsorption selectivitycoefficient of CO₂ over CH₄ (<em>S</em>_CO₂/CH₄) decreased with the increaseof pressure. Nevertheless, huff-and-puff maintained higher adsorptionselectivity over comparable pressure ranges and increased with theinitial pressure of CH₄. By accounting for the sequentialinjection history, huff-and-puff adsorption provides a more reliablebasis for evaluating CO₂ storage potential and CH₄ recovery in CO₂-ESGR.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"40 44","pages":"24328–24337"},"PeriodicalIF":6.0,"publicationDate":"2026-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149330361","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Coupling Mechanisms of Wax Precipitation and Wellbore Deposition Prediction in HTHP Condensate Gas Wells","authors":"Lijuan Huang,&nbsp;Jiasheng Wu,&nbsp;Xu Luo,&nbsp;Wenkai Chen,&nbsp;Zongfa Li,&nbsp;Jin Ran,&nbsp;Xiang Xu,&nbsp;Juncheng Guo,&nbsp;Qi Zhang","doi":"10.1021/acs.energyfuels.6c04646","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.6c04646","url":null,"abstract":"<p>Waxprecipitation and wellbore deposition commonly occur duringthe development of high-temperature and high-pressure condensate gaswells, posing significant challenges to flow assurance and productionstability. In this study, a high-temperature and high-pressure dynamicwax precipitation apparatus was employed to determine the wax appearancetemperature under flowing conditions based on abrupt changes in pressuredifference. The effects of pressure, gas–oil ratio (GOR), flowrate, injection gas medium, and wax content on wax precipitation incondensate oil–gas systems were systematically investigated,and a gas–liquid–solid three-phase wax precipitationphase behavior model was established. The results show that the waxappearance temperature is jointly controlled by liquid-phase wax supersaturation,gas–liquid compositional partitioning, and deposition kinetics.Under high-pressure dynamic conditions at 50 MPa, an increase in waxcontent by 7.40 percentage points, from 26.56% to 33.96%, increasedthe wax appearance temperature by 8.7 °C. The pressure effectexhibits a nonmonotonic, dew-point-controlled segmented pattern: aspressure increases from 10 to 57.8 MPa, the wax appearance temperaturerises from 26.6 to 34.0 °C, whereas it decreases to 32.9 °Cwhen pressure further increases to 77.8 MPa. When the GOR increasesfrom 850 m³/m³ to 1600 m³/m³, the wax appearance temperature decreases from 30.4 to 23.8 °C.Among the different injection gases, the wax appearance temperaturefollows the order N₂ &gt; produced gas &gt; CO₂. Flowrate has only a weak effect on wax appearance temperature and mainlyregulates wax deposition intensity. The proposed phase-behavior modelreasonably captures the turning behavior of wax appearance temperaturenear the dew-point pressure and enables wax deposition risk predictionwhen coupled with wellbore pressure–temperature profiles. Thesefindings provide mechanistic insights into wax precipitation and depositionin high-temperature and high-pressure condensate gas wells and offera theoretical basis for optimizing wax control strategies.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"40 44","pages":"24237–24249"},"PeriodicalIF":6.0,"publicationDate":"2026-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149330258","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Depth-Dependent CO2 Storage Efficiency: A Numerical Simulation Study of Saline Aquifers","authors":"Nishant Singh,&nbsp;Ashutosh Kumar,&nbsp;Rajeev Upadhyay,&nbsp;Mohammad Sarmadivaleh","doi":"10.1021/acs.energyfuels.6c02925","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.6c02925","url":null,"abstract":"<p>Estimation of CO₂ storage efficiency withdepth is importantfor assessing the feasibility, scalability, and long-term performanceof carbon capture and storage (CCS) projects. Previous studies havereported inconsistent observations regarding the variation of storageefficiency with depth, including a nonlinear trend in which structuralstorage efficiency declines to zero near 2400 m, nonzero simulatedstorage efficiencies by the DOE-NETL, and claims of completely leak-freestorage at greater depths due to phase-density reversal. A consistentand validated understanding of depth-dependent storage efficiencybased on exhaustive reservoir fluid dynamics and reactive phase equilibriumis unavailable. This study presents a comprehensive numerical investigationof CO₂ storage efficiency in saline aquifers as a functionof depth using 2-D CMG-GEM simulations conducted over 1000 years,with all key flow dynamics and thermodynamic parameters defined asdepth-dependent. Results show that total CO₂ storage efficiencydecreases from ∼0.92 at 800 m and 0.99 at 1200 m to ∼0.76at 2500 m and remains within a narrow band at greater depths. TotalCO₂ leakage efficiency increases from ∼0.02 at 800m to a maximum of ∼0.35 at 4000 m, and then declines to ∼0.22at 11,000 m. The CO₂ storage capacity per unit pore volumeincreases continuously with depth, reaching ∼980 kg/m³ at approximately 11,000 m, with ∼860 kg/m³ storedin the aqueous phase, ∼20 kg/m³ as supercriticalCO₂, and ∼100 kg/m³ in mineral form.Beyond ∼11,000 m depth, distinct liquid and gas phases disappearunder supercritical pressure and temperature conditions, indicatingthe absence of density reversal within the 800–12,000 m rangemodeled here and nonzero leakage of CO₂ in the supercriticalwater–CO₂ mixture. Sensitivity analyses furthershow that the overall trends in storage and leakage efficiency areonly weakly affected by reservoir heterogeneity, anisotropy, gridsize, and variations in flow dynamics parameters.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"40 44","pages":"24363–24389"},"PeriodicalIF":6.0,"publicationDate":"2026-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149330289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Review on Isotopic Traceability of Renewable Oils in Co-Processed Fuels: Exploring the Analytical Potential of IRMS","authors":"Andrea Payares,&nbsp;Caroline Barrère-Mangote,&nbsp;Pierre Giusti,&nbsp;Brice Bouyssiere,&nbsp;Isabelle Le Hécho","doi":"10.1021/acs.energyfuels.6c03734","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.6c03734","url":null,"abstract":"<p>Reducing dependence on fossil fuels through the integrationofrenewable oils into the refinery infrastructure requires an accuratedetermination of the renewable fraction in the final products, whichremains challenging in complex matrices where fossil and biogenicfeedstocks exhibit similar isotopic signatures. Accelerator mass spectrometry(AMS) is the current reference method, but its high cost, limitedaccessibility, and long analysis time motivate the search for alternatives.This review examines the application of isotope ratio mass spectrometry(IRMS) for tracing renewable content in coprocessed systems, discussingits capabilities and limitations based on studies that demonstrateits feasibility at low blend ratios with characterized end-members,system-specific calibration, and validation against AMS, which maysupport refineries in optimizing biogenic carbon introduction throughaccessible, fast, and low-cost equipment. Remaining challenges includethe limited number of investigations available, the isotopic contrastbetween renewable and fossil end-members, the lack of standardizedmethodologies and validation protocols for routine analysis, and thepredominant reliance on a stable carbon isotope signature. Other approachesfor renewable fraction determination, including energy and mass balancemethods, were also discussed together with current challenges andfuture perspectives for IRMS development. Whereas previous reviewsbroadly compare renewable carbon tracking methods for coprocessedfuels, this review focuses specifically on the analytical potential,current evidence base, and unresolved limitations of IRMS for renewablecarbon traceability.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"40 44","pages":"24131–24149"},"PeriodicalIF":6.0,"publicationDate":"2026-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149330413","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Correction to “Rock-Failure Proximity as a Precursor to Production during In Situ Conversion of Oil Shale: A THMC-Coupled Analysis”","authors":"Qizhi Tan,&nbsp;Shuyang Liu,&nbsp;Junrong Liu,&nbsp;Honglue Huang,&nbsp;Baojiang Sun","doi":"10.1021/acs.energyfuels.6c05277","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.6c05277","url":null,"abstract":"","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"40 44","pages":"24467–24467"},"PeriodicalIF":6.0,"publicationDate":"2026-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149330380","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Carbon Pore Architecture for Sulfur Accommodation, Retention, and Electrochemical Kinetics in Lithium–Sulfur Cells","authors":"Ching-Lun Chen,&nbsp;Wen-Chang Liao,&nbsp;Yu-Liang Chen,&nbsp;Sheng-Heng Chung","doi":"10.1021/acs.energyfuels.6c03991","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.6c03991","url":null,"abstract":"<p>Lithium–sulfur cells provide an ideal platformfor studyinghow carbon pore architecture governs sulfur accommodation, polysulfideretention, and electrochemical kinetics. Although porous carbons withdifferent pore characteristics have been investigated, their intrinsicpore-structure effects remain difficult to distinguish because previousstudies generally employ independently synthesized carbons with differentsurface chemistries and morphologies. Here, we establish an experimentalplatform by systematically blending commercial porous carbons withcontrolled pore architectures while preserving their intrinsic physicochemicalproperties. Dynamic image analysis, gas adsorption, electron microscopy,elemental mapping, and thermogravimetric analysis reveal systematicchanges in pore structure, particle morphology, sulfur distribution,and sulfur retention as the carbon ratio is varied. Sulfur confinedwithin micropore-dominated structures exhibits greater thermal stabilitythan sulfur accommodated in mesopore-dominated structures, demonstratingthat sulfur accommodation and sulfur retention are fundamentally differentprocesses. Electrochemical measurements further establish a clearstructure–property relationship, showing that micropore-dominatedarchitectures enhance sulfur retention but impede ion transport, whereasmesopore-dominated architectures facilitate reaction kinetics at theexpense of sulfur confinement and electrode stability. An optimizedpore architecture balances these competing effects, enabling efficientsulfur utilization, suppressed polysulfide migration, improved reactionkinetics, and stable cycling under high sulfur loading. As a result,this study provides mechanistic insight and practical design principlesfor rational pore-architecture engineering in lithium–sulfurcells.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"40 44","pages":"24452–24463"},"PeriodicalIF":6.0,"publicationDate":"2026-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149330248","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fundamental Determination of the Average Relative Molecular Mass of Distillate Fuels Using the Ideal Gas Law","authors":"Jamal Touitou,&nbsp;Michele Turco,&nbsp;Liam M. Leahy,&nbsp;Robert O’Meara,&nbsp;Stephen Dooley","doi":"10.1021/acs.energyfuels.6c03362","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.6c03362","url":null,"abstract":"<p>The average relativemolecular mass is an indicator of propertiesrelevant to the evaluation and regulation of transportation fuels.An accurate and repeatable method of measurement is therefore crucial.Current techniques, such as through size-exclusion chromatography,gas chromatography–mass spectrometry, and vapor pressure osmometry,involve complex measurement systems which necessitate calibrationand/or correlating functions. This paper describes and validates anew method using the ideal gas law, providing a simpler measurementsystem with lower uncertainty. At constant volume and temperature,the pressure of a gas is directly proportional to the number of molesof it present, which is equal to its mass divided by its molecularmass. It follows that an independently measured mass of hydrocarbonmixture can be vaporized when introduced into a chamber of constantvolume at a sufficient and constant temperature. A pressure changeinside the chamber can be measured with which the number of molespresent, and consequently, the average relative molecular mass ofthe mixture can be determined through the ideal gas law. The accuracyof this method depends on the homogeneity of the conditions and theapplicability of the ideal gas law. The method was validated by usingit to determine the average relative molecular mass of pure hydrocarbonsand known mixtures up to a molecular mass of 130 g mol^–1. The average relative molecular mass of six FACE gasolines (Fuelsfor Advanced Combustion Engines) and Haltermann E10 certificationfuel is measured to below 5% uncertainty and compared to determinationsby detailed hydrocarbon analysis (DHA) and five empirical correlations.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"40 44","pages":"24201–24214"},"PeriodicalIF":6.0,"publicationDate":"2026-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149330259","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dual Effects of Water on CO2 Adsorption in Silica Mesopores: Interfacial Promotion versus Volume-Limited Inhibition","authors":"Siqi Zhang,&nbsp;Michael Plötze,&nbsp;Alexander Puzrin,&nbsp;Daoyuan Tan,&nbsp;Honghu Zhu,&nbsp;Bin Shi","doi":"10.1021/acs.energyfuels.6c02560","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.6c02560","url":null,"abstract":"<p>Water is ubiquitous in natural and engineered porousmedia andplays a critical role in regulating CO₂ adsorption in carboncapture, utilization, and storage (CCUS) systems. Previous studiesreport contradictory effects of water, ranging from suppression toenhancement of CO₂ uptake, indicating that the underlyingmechanisms remain unclear. Here, we investigate CO₂ adsorptionin silica mesopores with varying water contents using molecular simulationsunder thermodynamic conditions relevant to three typical CCUS scenarios.The results suggest two distinct adsorption regimes controlled bythe thermodynamic state of CO₂. Under gaseous conditions,CO₂ uptake is governed by an interfacial-area-controlledregime and exhibits a pronounced nonmonotonic response to water content,with enhancement arising from abundant water interfacial area withinlow-density regions. In contrast, under supercritical conditions,CO₂ uptake is governed by an accessible-volume-controlledregime and decreases monotonically with increasing water content.Similar trends are observed in both hydrophilic and hydrophobic pores,although the spatial distribution of water differs substantially betweenthem. These findings provide molecular-scale insights into the contrastingeffects of water on CO₂ adsorption and may inform futureinvestigations of water management in CO₂ capture, mineralcarbonation, and geological storage.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"40 44","pages":"24350–24362"},"PeriodicalIF":6.0,"publicationDate":"2026-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149330339","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular Insights into the Oil-Wetness Reduction of n-Decanoic-Acid-Modified Sandstone by Different Surfactants","authors":"Pengzhi Wei,&nbsp;Shixun Bai,&nbsp;Weikai Kong,&nbsp;Jiahui Liu,&nbsp;Weixiong Xiao","doi":"10.1021/acs.energyfuels.6c02259","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.6c02259","url":null,"abstract":"<p>Oil-wetness reduction is a critical mechanism in chemicallyenhancedoil recovery (cEOR). While surfactants are widely used to reduce oilwetness, the molecular-level interactions governing the efficacy ofdifferent surfactant charges remain ambiguous. Specifically, the distinctmechanisms by which anionic, cationic, and nonionic surfactants disruptthe adsorption of polar crude oil components on mineral surfaces requirefurther elucidation. This study employs a synergistic approach combiningmacroscopic interfacial tension and contact-angle measurements withmolecular dynamics (MD) simulations. An oil-wet SiO₂–oil–watermodel was constructed, where the surface was rendered hydrophobicby the adsorption of <em>n</em>-decanoic acid (DA). The oil-wetnessreduction performance of sodium dodecyl benzenesulfonate (SDBS, anionic),dodecyl trimethylammonium bromide (DTAB, cationic), and AEO-1 (nonionic)was evaluated both experimentally and computationally. Experimentalresults confirmed that SDBS achieved the most significant reductionin the contact angle, while AEO-1 and DTAB showed weaker and comparableeffects. MD simulations suggested that the oil-wetness reduction isnot driven by direct surfactant adsorption onto the quartz surfacebut rather by the competitive interaction between surfactants andthe adsorbed DA molecules. Radial distribution function (RDF) analysisidentified that SDBS interacts via sulfonate oxygen with the hydroxylhydrogen of DA, AEO-1 bonds via hydroxyl hydrogen with the hydroxyloxygen of DA, and DTAB shows preferential association via <em>N</em>-methyl C–H hydrogen with the oxygen atoms of DA.Within the single-trajectory MD comparisons, the superior performanceof SDBS is attributed to its ability to simultaneously disrupt bothSi–O coordination and hydrogen bonds between DA and the quartzsurface. This study provides insights into the targeted selectionof surfactants based on the specific polar components in the crudeoil within this model system.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"40 44","pages":"24150–24160"},"PeriodicalIF":6.0,"publicationDate":"2026-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149330360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}