Energy & Fuels最新文献

{"title":"C10–C50 Olefins in Thermal Cracking Products of Heavy Petroleum: Characterization Using Ag+ ESI High-Resolution Mass Spectrometry","authors":"Yaqi Wang,&nbsp;Ying Zhang,&nbsp;Yuanfeng Wang,&nbsp;Yahe Zhang,&nbsp;Chunming Xu,&nbsp;Zhiming Xu,&nbsp;Quan Shi and Linzhou Zhang*,&nbsp;","doi":"10.1021/acs.energyfuels.5c0014310.1021/acs.energyfuels.5c00143","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.5c00143https://doi.org/10.1021/acs.energyfuels.5c00143","url":null,"abstract":"<p >The characterization of olefin compounds is crucial for elucidating the reaction network in thermal cracking processes. In this study, heavy olefins were selectively characterized by using Ag⁺ complexation electrospray ionization coupled with high-resolution Orbitrap mass spectrometry. Semiquantitative analysis of the olefin content was conducted using naphthalene-d₈ as an internal standard. In thermal cracking products, heavy olefins with carbon numbers ranging from C₁₀ to C₅₀ were detected, with a concentration peak observed in the C₂₀–C₂₅ range. Linear monoalkenes were found to be the most abundant species. The molecular composition of olefins in cracking products under various reaction conditions was investigated, and based on these findings, the thermal cracking reaction network was analyzed. Furthermore, the correlation between the olefin content and the bulk properties of the thermal cracking products was well correlated. This study provides valuable insights into the complex reaction network involved in the residual thermal cracking process, thereby providing a theoretical foundation for process optimization.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"39 14","pages":"6803–6811 6803–6811"},"PeriodicalIF":5.2,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143806725","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":"Low Tension Gas Flooding with CO2 in a Low Permeability, High Salinity Carbonate Rock","authors":"Dany Hachem,&nbsp; and ,&nbsp;Quoc P. Nguyen*,&nbsp;","doi":"10.1021/acs.energyfuels.4c0611810.1021/acs.energyfuels.4c06118","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.4c06118https://doi.org/10.1021/acs.energyfuels.4c06118","url":null,"abstract":"<p >Low tension gas flooding is an innovative oil recovery technique that relies on the reduction of the oil–water interfacial tension for oil mobilization and the generation of foam for proper mobility control. When CO₂ is used as the working gas, LTG offers the dual benefit of improving oil recovery as well as geological carbon storage. This first-of-its-kind investigation aims to investigate the dynamics of LTG with CO₂ in an oil-wet carbonate rock under varying conditions of salinity, pressure, and surfactant concentration. Two series of core floods were conducted at 1400 and 2000 psi at 69 °C. The significance of CO₂ and surfactant in oil displacement at low pressure was established through a reduction in residual oil saturation from 14 to 2%. The impact of CO₂-microemulsion interaction on the LTG process was evaluated by accounting for the reduction in optimum salinity due to the in situ modification of crude oil composition with dissolved CO₂, which led to 90% oil recovery after only 3 PVs of injection, with a reduction of optimum salinity from 179,000 to 150,000 ppm. Reducing the slug concentration from 0.5 to 0.2 wt % resulted in a decrease in oil recovery and weaker foam propagation. The role of CO₂ in improving oil mobilization at high pressure was demonstrated by achieving comparable results to the low-pressure case at a lower surfactant concentration. These results offer valuable insight into designing optimal injection strategies for LTG flooding when CO₂ is used.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"39 14","pages":"6780–6790 6780–6790"},"PeriodicalIF":5.2,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143806762","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":"Pixel-Based Chemometric Analysis of Pre-Salt Crude Oils: Advancing GC×GC-TOFMS for Reservoir Characterization","authors":"Mônica C. Santos*,&nbsp;Dayane M. Coutinho,&nbsp;Clarisse L. Torres,&nbsp;Thamara A. Barra,&nbsp;Victor G. K. Cardoso,&nbsp;Raquel V. S. Silva,&nbsp;Daniel S. Dubois,&nbsp;Joelma P. Lopes,&nbsp;Francisco R. Aquino Neto and Débora A. Azevedo*,&nbsp;","doi":"10.1021/acs.energyfuels.5c0024310.1021/acs.energyfuels.5c00243","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.5c00243https://doi.org/10.1021/acs.energyfuels.5c00243","url":null,"abstract":"<p >The chemical composition of crude oil provides clues about its origins, well dynamics, and reservoir performance. Target petroleum analysis using comprehensive two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (GC×GC-TOFMS) has been widely used for individual identification and group-type analysis. However, untargeted analysis is sometimes faster and more effective, especially with large, complex GC×GC-TOFMS data sets. The pixel-based preprocessing approach to treating GC×GC-TOFMS data facilitates fast, easy exploration of regions or compounds in two-dimensional chromatograms, which are important for comparing complex matrices using chemometric tools. In this context, to help reservoir geochemistry researchers mitigate exploration and development risks, we investigated subtle differences in the light hydrocarbon compositions of crude oil. Fifty Brazilian crude oil samples from the Búzios presalt reservoir in the Santos Basin were evaluated. Total ion chromatograms were used to construct concatenated matrices, which were aligned, normalized, and subjected to multivariate statistical analysis. Unsupervised principal component analysis indicated minor differences between the samples, which may correspond to differences in the presalt geological formations. Supervised orthogonal partial least-squares discriminant analysis determined whether each sample came from the Barra Velha or Itapema formation; the Barra Velha formation contains lighter hydrocarbons than the Itapema formation. Additional exploratory analyses indicated slight differences among the oil samples, demonstrating that light hydrocarbons can be investigated at the molecular level using GC×GC-TOFMS high-throughput data. Pixel-based chemometrics thus proves to be a rapid, innovative approach to assisting fluid distribution in a petroleum reservoir and a faster alternative to current methodologies for processing and analyzing GC×GC-TOFMS data.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"39 15","pages":"7204–7213 7204–7213"},"PeriodicalIF":5.2,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.energyfuels.5c00243","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837718","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Advances in Defect Engineering Enhances Lithium-Ion Battery Anodes","authors":"Mingyu Yin,&nbsp;Runguo Zheng,&nbsp;Zhiyuan Wang and Yanguo Liu*,&nbsp;","doi":"10.1021/acs.energyfuels.5c0033310.1021/acs.energyfuels.5c00333","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.5c00333https://doi.org/10.1021/acs.energyfuels.5c00333","url":null,"abstract":"<p >Recently, niobium-based oxides represent promising anodes due to various advantages, including enhanced safety, nontoxicity, and excellent structure stability. Unfortunately, the unsatisfactory ionic/electronic conductivity hampers the widespread application of such anodes in lithium-ion batteries (LIBs). As a solution to address the above issues, numerous efforts have been dedicated to electrochemical performance enhancements of the anodes, such as cyclic life and rate capacity, via defect engineering. First, the crystal structure, working mechanism, and underlying challenges of niobium-based oxides are briefly introduced. Alternatively, the review summarizes research progress on strategies to introduce various types of defects. Centered around aforementioned positive effects of defects on electrochemical performances of niobium-based oxides, we present an analysis of how defects improve ionic/electronic conductivity, followed by providing a detailed classification of intrinsic mechanisms behind electrochemical performance enhancement. Finally, this review provides an outlook on challenges and future research directions, offering perspectives to stimulate new ideas in developing defect-rich niobium-based oxide anodes.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"39 14","pages":"6728–6751 6728–6751"},"PeriodicalIF":5.2,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143806763","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":"Integration of Multiple-Photon Excitation of Quantum Dots and Singlet Fission of Pentacene Dimers in Inorganic and Organic Hybrid Systems","authors":"Toshiyuki Saegusa,&nbsp;Hayato Sakai*,&nbsp;Nikolai V. Tkachenko* and Taku Hasobe*,&nbsp;","doi":"10.1021/acs.energyfuels.4c0621810.1021/acs.energyfuels.4c06218","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.4c06218https://doi.org/10.1021/acs.energyfuels.4c06218","url":null,"abstract":"<p >Singlet fission (SF) is a spin-allowed multiexciton generation (MEG) process, where one singlet exciton (S₁) splits into two triplet excitons (2T₁) in two nearby molecules (theoretical maximum triplet quantum yield: 2). In contrast, bi- and multiexciton states of quantum dots (QDs) have been generated by exciting them at high excitation density (multiple-photon excitation). Here, we propose combining these materials for the integrated MEG (iMEG) process using 6,13-bis(triisopropylsilylethynyl)pentacene (TP) dimer [(TP)₂]-modified CdSe QD (CdSeQD) hybrids. Upon photoexcitation of CdSeQD with multiple-photon excitation, a sequential photoinduced process from the multiexciton state (CdSeQD) to SF [(TP)₂] occurred through singlet–singlet energy transfer (EnT) from CdSeQD to TP. The number of triplet excitons generated per CdSeQD (<i>N</i>_T) increased up to ∼4.9 ± 0.7 at higher excitation intensities. Our proposed inorganic–organic hybrid system demonstrates a novel exciton amplification process for various future uses, such as solar energy conversion, optoelectronics, and biological applications.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"39 14","pages":"7031–7038 7031–7038"},"PeriodicalIF":5.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143809861","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":"Decoupled Water Electrolysis at High Current Densities Using a Solution-Phase Redox Mediator","authors":"Obeten Mbang Eze,&nbsp;Zeliha Ertekin and Mark D. Symes*,&nbsp;","doi":"10.1021/acs.energyfuels.5c0009210.1021/acs.energyfuels.5c00092","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.5c00092https://doi.org/10.1021/acs.energyfuels.5c00092","url":null,"abstract":"<p >The electrolysis of water using renewably generated power to give “green” hydrogen is a key enabler of the putative hydrogen economy. Conventional electrolysis systems are effective for hydrogen production when steady power inputs are available, but tend to handle intermittent or low-power inputs much less well, in particular because it becomes very difficult to ensure separation of the hydrogen and oxygen products under intermittent or low-power regimes. Decoupled electrolysis offers one potential solution to the problem of interfacing electrolyzers with intermittent and low-power inputs: by allowing the hydrogen and oxygen products of electrolysis to be produced in separate devices to each other, systems in which gas mixtures are inherently much less likely to form can be designed. However, in general, decoupled electrolysis systems operate at rather low current densities (up to a few hundred mA/cm²), which detracts somewhat from their suitability for applications. Herein, we constructed a flow system device for decoupled hydrogen production using a solution of the polyoxometalate silicotungstic acid as a liquid-phase decoupling agent. This mediator has been explored as a mediator for decoupled hydrogen evolution before, but in this work, we significantly expanded the range of current densities over which decoupling is demonstrated, from 50 mA/cm² up to 1.35 A/cm², the latter of which exceeds the current densities at which commercial alkaline electrolyzers operate and which begins to approach those achievable with proton exchange membrane electrolyzers. Essentially complete decoupling of the hydrogen and oxygen generation processes is achieved across this full range of current densities, suggesting that rapid oxygen production with coupled redox mediator reduction is possible without compromising on decoupling efficiency.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"39 14","pages":"7129–7136 7129–7136"},"PeriodicalIF":5.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.energyfuels.5c00092","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143809906","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Direct Urea Fuel Cells: A Review on Roadmap, Mechanism, Bottleneck, and Future Perspective","authors":"Suraj Goswami,&nbsp;Shankab J. Phukan,&nbsp;Gaurav Gupta,&nbsp;Ranjith Krishna Pai*,&nbsp;Sujoy Rana*,&nbsp;Manas Roy*,&nbsp;Pravin Kumar* and Somenath Garai*,&nbsp;","doi":"10.1021/acs.energyfuels.4c0553410.1021/acs.energyfuels.4c05534","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.4c05534https://doi.org/10.1021/acs.energyfuels.4c05534","url":null,"abstract":"<p >Direct urea fuel cells (DUFCs) have emerged as an exceptionally viable option for sustainable energy production by utilizing urine- or urea-contaminated wastewater or AdBlue as fuel. In spite of the significant theoretical gravimetric power density, the poor electro-kinetics of the urea oxidation reaction (UOR) obstruct its operational feasibility. Therefore, an improvement of the electrode materials is needed to realize a faster electro-kinetic rate to achieve the scaled-up goals of DUFCs. This review is essential to address the latest developments in urea electrolysis and its mechanistic pathways as explored by the scientific community. Consequently, a panoramic view of the origins, underlying principles, and mechanisms of the UOR-based fuel cells are also highlighted. Additionally, the contemporary progress on transition metal oxides and their alloy-based, mixed oxide-based “nanocarbon” materials, such as carbon nanotubes, and graphene-based electrocatalysts for UOR in alkaline electrolytes discussed in detail. Furthermore, upon optimizing energy efficiency and mitigating capital investments, the economic viability of various catalytic designs is also highlighted, including structural modulation and elemental doping to accelerate the rate of UOR from the very outset to the most recent findings. Finally, the significant challenges impeding the advancement of UOR catalyst-derived DUFCs are also laid out with futuristic perspectives.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"39 14","pages":"6709–6727 6709–6727"},"PeriodicalIF":5.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143806705","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":"Poly(dimethylsiloxane)-Doped Alkylated Reduced Graphene Oxide Nanostructured Antifoam for Oil Phase","authors":"Amin Memarian,&nbsp; and ,&nbsp;Negahdar Hosseinpour*,&nbsp;","doi":"10.1021/acs.energyfuels.4c0634910.1021/acs.energyfuels.4c06349","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.4c06349https://doi.org/10.1021/acs.energyfuels.4c06349","url":null,"abstract":"<p >Foam formation in surface facilities of oil production units, especially central separators, may interrupt or even disrupt the oil production process. In this work, an innovative approach was developed to enhance the performance of poly(dimethylsiloxane) (PDMS) as a widely used antifoam in the oil/gas industry. Alkylated reduced graphene oxide (RGO-ODA) nanosheets were synthesized and incorporated into the PDMS solution to prepare PDMS-doped RGO-ODA antifoam for the oil phase. Graphene oxide (GO) nanosheets were prepared from a graphite powder following the modified Hummers’ method. The GO was alkylated and reduced via a reactive reduction by octadecyl amine to synthesize RGO-ODA branched nanosheets, readily dispersed in the oil phase. The textural and structural characteristics of the nanostructures were characterized by field emission scanning electron microscopy/energy dispersive spectroscopy (FESEM/EDS), X-ray diffraction (XRD), Fourier transform infrared (FTIR), Raman, and thermogravimetric analysis/derivative thermogravimetry (TGA/DTG) analyses. A foamy dead oil sample was blended with xylene, and the foamability and foam stability of the model oil in the presence and absence of the antifoam were measured in a standard gas bubbling column. In addition, dynamic surface tension was employed to reveal the mechanism of antifoaming. Results indicate that the synthesized RGO-ODA has lower oxygen-containing groups, higher disorder structure, and almost the same sheet domains when compared with starting GO. The almost amorphous structure of the RGO-ODA arises from the exfoliation and alkylation of the graphene nanosheets. The RGO-ODA nanosheets have rough surfaces with sharp edges. Incorporation of the RGO-ODA nanosheets into the PDMS solution enhances the entrance, spreading, and bridging of oil-phase foaming films, as observed in the dynamic surface tension data. This synergistic effect leads to higher antifoaming efficiencies and stronger thermal durability when compared to the PDMS alone, offering a promising solution for industrial applications requiring oil-phase foam elimination, achieved with reduced silicone contamination.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"39 14","pages":"6791–6802 6791–6802"},"PeriodicalIF":5.2,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143806707","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":"Nb/Al Codoping Strategy for Nickel-Rich Cathodes to Improve Rate and Cycle Performance of Lithium-Ion Batteries","authors":"Jiapeng Lu,&nbsp;Chen Yan,&nbsp;Xin Min*,&nbsp;Yangai Liu,&nbsp;Ruiyu Mi,&nbsp;Xiaowen Wu,&nbsp;Wei Wang,&nbsp;Zhaohui Huang and Minghao Fang*,&nbsp;","doi":"10.1021/acs.energyfuels.4c0608310.1021/acs.energyfuels.4c06083","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.4c06083https://doi.org/10.1021/acs.energyfuels.4c06083","url":null,"abstract":"<p >Nickel-rich layered LiNi_0.8Co_0.1Mn_0.1O₂ holds significant potential as a commercially viable cathode material. However, its widespread application is still hindered by inherent challenges, including poor structural stability, cycling performance, and rate capability. This study presents an Nb/Al codoped Li(Ni_0.8Co_0.1Mn_0.1)_0.98Nb_0.01Al_0.01O₂ single-crystal ternary cathode material developed to overcome these challenges. The Nb and Al dopants are uniformly distributed throughout the material, resulting in the formation of an α-LiAlO₂ protective layer on the surface. This protective layer effectively reduces electrolyte degradation and facilitates Li⁺ diffusion. Additionally, some of the TM-O bonds are replaced by Nb–O and Al–O bonds, which minimizes the intermixing of Li⁺ and Ni²⁺, thus improving the stability of the layered structure. The Nb/Al codoped nickel-rich single-crystal ternary cathode material exhibits superior cycling stability and rate performance compared to the undoped material. After 200 cycles at 1 C within the voltage window of 2.75–4.5 V, the NA-SNCM delivers a specific capacity retention rate of 76.11% (133.65 mA h g^–1). Notably, the undoped counterpart displays severe microcracking, whereas the doped samples maintain intact crystallinity.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"39 14","pages":"7057–7068 7057–7068"},"PeriodicalIF":5.2,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143806785","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 on Methane Hydrate Dissociation in the Presence/Absence of Poly-N-vinylcaprolactam: Effects of Gas Saturation and Nanobubbles","authors":"Yang Liu*,&nbsp;Huiyun Mu,&nbsp;Xiaofang Lv*,&nbsp;Yisong Yu*,&nbsp;Qianli Ma,&nbsp;Chuanshuo Wang,&nbsp;Xiaoyan Li,&nbsp;Shidong Zhou and Bingcai Sun,&nbsp;","doi":"10.1021/acs.energyfuels.5c0013110.1021/acs.energyfuels.5c00131","DOIUrl":"https://doi.org/10.1021/acs.energyfuels.5c00131https://doi.org/10.1021/acs.energyfuels.5c00131","url":null,"abstract":"<p >Natural gas hydrate (NGH) is a promising clean energy source with abundant reserves. Unveiling the mechanisms controlling hydrate dissociation and finding chemical agents that promote hydrate dissociation are of great significance for achieving controllable exploitation of NGH. This study utilized molecular dynamics simulation to investigate the dissociation mechanism of hydrates under different gas saturation levels as well as the influence of poly-<i>N</i>-vinylcaprolactam (PVCap) on hydrate dissociation. The simulation results indicate that in the systems without PVCap, the release rate of methane molecules from the methane hydrate increases with the methane content in the initial liquid phase. The systems with different methane saturations undergo different hydrate dissociation stages. For the systems with PVCap, it was found that PVCap has a certain promoting effect on methane hydrate dissociation; the promotion effect decreased with the increase in methane content in the initial liquid phase. The mechanism by which PVCap on methane hydrate dissociation was proposed: PVCap can adsorb methane molecules, promoting the formation of nanobubbles, reducing methane concentration in the liquid phase, thereby increasing the driving force for methane hydrate dissociation, and promoting the dissociation of methane hydrates.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"39 14","pages":"6832–6848 6832–6848"},"PeriodicalIF":5.2,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143806646","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}