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Molecular dynamics revealing the non-monotonic variation of oil–water interfacial tension under the effect of cations and asphaltenes

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Journal of Molecular Liquids 2025年 431卷

作者： Zhang, Faxue Wen, Boyao Lu, Xi Wang, Haibo Luo, Zhengyuan Bai, Bofeng State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Shaanxi Xi'an710049 China Petroleum Exploration and Production Research Institute of Sinopec Beijing China

The cations can significantly affect the interfacial dynamics of asphaltene molecules, which greatly change the mechanics of oil–water interfaces and thus have a remarkable impact on the chemical flooding process of heavy oil. However, Due to the weak amphiphilic property of asphaltene, the effects of cations on the interfacial behaviors of asphaltene as well as the interfacial mechanics are still unclear. Here, we study the effects of different types and concentrations of cations (Na+, Ca2+ and Mg2+) on the interfacial tension of oil–water systems with different asphaltenes (C5Pe) concentrations by using molecular dynamics simulations. As asphaltene concentration rises, the stronger interactions between cation and asphaltene induce an interfacial enrichment of asphaltenes, resulting in a decrease of interfacial tension. The cations have a more prominent impact on the interfacial tension when the oil–water interfaces reach supersaturated adsorption state of asphaltene molecules. The interfacial tension shows a non-monotonic variation with cation concentration increasing, which has a minimum at intermediate cation concentrations in our simulations. We explain this non-monotonic dependence of interfacial tension on cation concentration by a coupling effect of cations and asphaltene molecules. Under low cation concentrations, the interaction between cations and asphaltenes gradually enhances with cation concentration increasing, leading to a weaker π–π interaction between asphaltenes. Consequently, the asphaltene aggregates disperse and individual asphaltene molecules can easily migrate to the interface. The surface density of asphaltene thus increases, causing a reduction in interfacial tension. At high cation concentrations, cations strongly shield the electrostatic attraction between asphaltene and water molecules, so that the adsorption ability of asphaltenes at interface will weaken or even desorb, thus the interfacial tension elevate. Our results reveal the under

关键词： Adsorption Aggregation Asphaltenes Cations Interfacial tension Molecular dynamics

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Novel numerical method establishment and performance evaluation for rotary adsorption and desorption wheel for carbon capture

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Applied Thermal engineering 2025年 274卷

作者： Gao, Rongze Wang, Limin Wang, Chang'an Tang, Chunli Li, Yuhang Che, Defu State Key Laboratory of Multiphase Flow in Power Engineering School of Energy and Power Engineering Xi'an Jiaotong University Xi'an710049 China School of Mechanical Engineering Xi'an Shiyou University Xi'an710065 China

Due to the great compactness and ease of operation, the rotary adsorption and desorption wheel (RADW) is applicable for carbon capture in power plants using temperature swing adsorption (TSA). Commercial CFD-based software such as Fluent is commonly used to evaluate the RADW performance but the computing time is too long. However, few studies have focused on the computational efficiency and stability of complicated coupled heat and mass transfer processes in the RADW. A detailed iteration format and method for independent programming is urgently needed for both rapid design calculation and real-time performance monitoring in power plants. A novel rapid solution method using the mixed implicit and explicit (MIE) strategy to achieve the cyclic steady state (CSS) in the rotary bed was proposed, which can be used for heat transfer, mass transfer, and the coupled transfer processes. A comparison in terms of accuracy and efficiency was made between Fluent and the proposed method. In order to illustrate the applicability and universality of the proposed method, characteristics of the mass and temperature distribution in the RADW packed with amine-functionalized G3M were obtained, and the effects of different parameters on the adsorption and desorption behavior of RADW were studied. The correlation for the adsorption efficiency calculation operation was fitted, with which the adsorption efficiency under different operating conditions can be quickly obtained. © 2025

关键词： Osmosis

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Dissolution characteristics of mixed inorganic salts under supercritical water gasification of oily wastewater for hydrogen production

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International Journal of Hydrogen Energy 2025年 140卷 563-572页

作者： Siqi Rong Fengyuan Yang Anlan Xie Ruoyu Wang Han Jiang Pengyuan Zhao Yong Huang Yunan Chen Liejin Guo State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University No.28 Xianning West Road Xi'an 710049 China Science and Technology on Plasma Dynamics Laboratory Air Force Engineering University Xi'an Shanxi 710038 China

In this study, the solubility characteristics of mixed inorganic chloride salts in supercritical water gasification are investigated experimentally to provide theoretical guidance for the optimization of the design of anti-blockage deposition in the SCWG process of oily wastewater and other high-salt organics. At present, there is a lack of experimental studies on the solubility of mixed inorganic salts in supercritical water, so this study investigates the solubility characteristics of mixed inorganic chloride salts containing NaCl, KCl, and CaCl 2 in supercritical water through real supercritical water experimental conditions. The solubility of the mixed inorganic chloride salts in supercritical water was analyzed in the parameter ranges of 673∼823 K and 22.5–30 MPa, mainly for the experimental conditions. It is found that the solubility of mixed inorganic salts is primarily affected by the temperature, and the solubility decreases with the increase of temperature, while the solubility of each component of mixed inorganic salts has a competitive relationship with each other, and the stronger the ionic bonding ability of inorganic salt ions, the lower the solubility of the mixed supercritical water solution. Finally, the simulation of real oil-containing wastewater with high mineralization found that the non-polarity of the supercritical water system further increased under the environment containing organic matter, which made the solubility of polar inorganic salts decrease.

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Hydrocarbon generation reaction kinetics study on supercritical water conversion of centimeter sized medium and low maturity organic-rich shale

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Petroleum Science 2025年

作者： Xie, Tian Zhao, Qiu-Yang Jin, Hui Wang, Ye-Chun Guo, Lie-Jin College of New Energy Xi'an Shiyou University Shaanxi Xi'an710065 China State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Shaanxi Xi'an710049 China

Accurate prediction of the composition of pyrolysis products is the prerequisite for achieving directional regulation of organic-rich shale pyrolysis and conversion products. In this paper, the classical segmented pyrolysis kinetics model and a new refined pyrolysis kinetics model were used to forecast the composition distribution of hydrocarbon generation products co-heated by supercritical water and medium and low maturity organic-rich shale. The prediction accuracy of the two reaction kinetics models for the composition of pyrolysis products of organic-rich shale was compared. The reaction path of hydrocarbon generation in centimeter sized organic-rich shale under the action of supercritical water was identified. The results show that the prediction accuracy of the classical segmented pyrolysis kinetics model was poor at the initial stage of the reaction, and gradually increased with increasing time. The prediction error can reach less than 25% when the reaction time was 12 h. The new refined model of reaction kinetics established is better than the classical reaction kinetics model in predicting the product distribution of pyrolysis oil and gas, and its prediction error is less than 14% in this paper. The reaction paths of hydrocarbon generation in centimeter sized organic-rich shale under supercritical water conversion mainly include organic-rich shale directly generates asphaltene and saturated hydrocarbon, asphaltene pyrolysis generates saturated hydrocarbon, aromatic hydrocarbon and resin, saturated hydrocarbon, aromatic hydrocarbon and resin polymerization generates asphaltene, and saturated hydrocarbon, resin and asphaltene generates gas. The reason for the difference of centimeter sized and millimeter sized medium and low maturity organic-rich shales hydrocarbon generation in supercritical water is that the increase of shale size promotes the reaction path of polymerization of saturated hydrocarbon and aromatic hydrocarbon to asphaltene. © 2025 The Author

关键词： Crystallization kinetics

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Molecular dynamics study on bubble nucleation characteristics on rectangular Nano-Grooved surfaces

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Journal of Molecular Liquids 2025年 420卷

作者： Li, Zhibin Lou, Jiacheng Wu, Xiaoyi Li, Xujun Chang, Fucheng Wang, Hengyuan Li, Huixiong State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an710049 China National Key Lab of Aerospace Power System and Plasma Technology School of Mechanical Engineering Xi'an Jiaotong University Xi'an710049 China

The micro/nanoscale structures on metal surfaces are of significant research interest for boiling heat transfer and exhibit great application potential in the thermal management of high-power electronic devices. This study employs the molecular dynamics simulation method to investigate the boiling heat transfer characteristics of hydrophilic rectangular shallow nano-groove structures, comparing them with the smooth surface. The phase transition heat transfer characteristics of liquid films on the smooth surface, single rectangular groove (SRG) surface, and overlapping rectangular groove (ORG) surface are revealed by analyzing the variations of parameters such as energy contour diagrams, bubble volume, liquid film temperature, and average potential energy. The research results indicate that water molecules are in a solid-like state within shallow grooves, while the nucleation sites of initial bubbles form randomly outside the grooves. During the initial heating and bubble growth, the initial nucleation time and bubble growth rate of ORG are slower than those of SRG, due to the small rectangular groove on ORG that diminishes the energy transfer efficiency. During bubble formation and growth, the average kinetic energy within the liquid film fluctuates at the nucleation moment in the critical nucleation region, and the average potential energy rises from −0.083 eV. These findings provide a theoretical basis for the micro/nanoscale structure design of vapor-liquid phase transition thermal management devices. © 2024 Elsevier B.V.

关键词： Kinetic energy

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FeCl₃-Catalyzed Multifunctional LMCT and HAT for Synthesis of Benzo[c]Coumarins from 2-Methyl-1,1′-Biaryls at Ambient Temperature

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ChemCatChem 2025年

作者： Wang, Hui-Lin Niu, Wen-Ting Zhang, Wen-Min Shi, Meng-Xin Li, Yang Frontier Institute of Science and Technology and State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 712064 China

In this study, we report FeCl3-catalyzed multifunctional ligand-to-metal charge transfer (LMCT) and hydrogen atom transfer (HAT) for the synthesis of benzo[c]coumarins from 2-methyl-1,1′-biaryls. This catalytic syste... 详细信息

In this study, we report FeCl₃-catalyzed multifunctional ligand-to-metal charge transfer (LMCT) and hydrogen atom transfer (HAT) for the synthesis of benzo[c]coumarins from 2-methyl-1,1′-biaryls. This catalytic system is straightforward, only using FeCl₃·6H₂O as the catalyst and air as the oxidant under visible-light irradiation at ambient temperature. Mechanistic studies indicate that multifunctional LMCT and HAT processes generate chlorine radicals and aryl carboxyl radicals, which are key active species that facilitate the smooth transformation. © 2025 Wiley-VCH GmbH.

关键词： Aryl carboxyl radical Benzo[c]coumarins Chlorine radical Iron photocatalysis Multifunctional LMCT and HAT

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Functional expression of proton pumps in Rhodobacter sphaeroides enhanced energy supply and photo-fermentative hydrogen production

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Bioresource Technology 2025年 432卷 132666页

作者： Mu, Xuefang Xu, Yuntong Ma, Yu Gao, Zixuan Feng, Jiali Wang, Minmin Cao, Wen Guo, Liejin State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xianning West Rood Xi'an710049 China College of Biology and Oceanography Weifang University Shandong Weifang261061 China

Photo-fermentative hydrogen production by Rhodobacter sphaeroides (R. sphaeroides) is an energy-consuming process. In this study, a proton-pumping channel (Proteorhodopsin (PR) or Gloeobacter rhodopsin (GR)) was introduced into R. sphaeroides HY01. The results indicated that PR could enhance the biomass of the strain during periods of resource scarcity. The cumulative hydrogen yield of mutant strains (HY01-PR and HY01-GR) increased by 66 % and 75 % compared with HY01 when glucose was fed, respectively. Notably, HY01-GR demonstrated tolerance to high acetate concentrations (93 mM). Moreover, the introduction of proton-pump resulted in a reduction of catabolism carbon flow and the accumulation of various metabolites. This study also confirmed that proton pump overexpression generated more ATP in the late stages of fermentation by coupling ATP synthase. Overall, these findings suggest that proton pumps could potentially be applied to photosynthetic organisms to regulate growth metabolism and enhance the production of valuable compounds. © 2025 Elsevier Ltd

关键词： Metabolites

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Experimental Study on Supercritical Water Flooding in High Water Cut Heavy Oil Reservoirs

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Kung Cheng Je Wu Li Hsueh Pao/Journal of engineering Thermophysics 2025年第5期46卷 1528-1533页

作者： Miao, Yan Zhao, Qiuyang Wang, Xuetao Lei, Yuhuan Gao, Yunbo Jin, Hui Guo, Liejin State Key Laboratory of Multiphase Flow Engineering Xi’an Jiaotong University Xi’an710049 China

Elevated water cut obstructs recovery of heavy oil in later stage of heavy oil reservoir exploitation. This paper simulates such scenarios using one-dimensional sandstone cores filled with saturated oil utilizing hot water flooding. Subsequently, we conducted indoor flooding tests for supercritical water flooding, high-pressure hot water flooding, and superheated steam flooding. Results reveal that supercritical water flooding yields the highest recovery rate (96.27%) and superior in-situ upgrading compared to hot water flooding and superheated steam flooding. The mechanism for enhancing oil recovery via 400◦C, 25 MPa supercritical water flooding in a high water cut heavy oil reservoir environment lies in the occurrence of thermal fluid breakthrough phenomenon, miscible flooding, and hydrothermal pyrolysis of heavy oil under supercritical water conditions. © 2025 Science Press. All rights reserved.

关键词： Petroleum reservoir evaluation

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Promoting Mn3+ Spin-state Transitions from t2g to eg through Ni Doping in Antiperovskite CuNMn3 for Highly Efficient Ammonia Synthesis

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Journal of Physical Chemistry Letters 2025年第20期16卷 5025-5033页

作者： Yan, Yuxiang Zhou, Jinyu Ren, Hengdong Li, Linze Wang, Ka Feng, Lei Ma, Siying Wu, Qifan Wang, Di Yang, Yurong Ma, Chunlan Xu, Xiaobing Wu, Xinglong National Laboratory of Solid States Microstructures and School of Physics Nanjing University Nanjing210093 China National Laboratory of Solid State Microstructures and Department of Materials Science and Engineering Nanjing University Nanjing210093 China Jiangsu Key Laboratory of Artificial Functional Materials Nanjing University Nanjing210093 China Jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application School of Physical Science and Technology Suzhou University of Science and Technology Suzhou215009 China College of Electronic Engineering Nanjing Xiaozhuang University Nanjing211171 China

The electrochemical nitrogen reduction reaction (e-NRR) offers a sustainable approach to ammonia synthesis under ambient conditions, with the potential to replace the energy-intensive Haber-Bosch process. Despite significant progress in this promising field, the low NH3 yield rate and limited Faradaic efficiency (FE) remain formidable challenges. Here, we introduce antiperovskite Cu1-xNixNMn3, where partial substitution of Cu by Ni in CuNMn3 is developed as an effective and robust e-NRR electrocatalyst. Notably, Cu0.7Ni0.3NMn3 demonstrates outstanding e-NRR performance, achieving an NH3 yield rate of 33.9 ± 1.1 μg h-1 mg-1, an FE of 19.2 ± 0.62% at −0.4 V versus RHE, and excellent long-term stability over 50 h of electrolysis. In-depth mechanistic studies reveal that the Ni/Cu exchange process in Cu1-xNixNMn3 maintains structural integrity and stabilizes the valence states. Ni atoms at the corner sites interact with adjacent Mn atoms at the face centers via antiferromagnetic interactions, altering the original magnetic exchange interactions. This modification triggers a spin-state transition of some Mn3+ ions from a low-spin (t2g4eg0) to a high-spin (t2g3eg1) configuration. Density functional theory (DFT) calculations confirm that the improved eg orbital electronic configuration enhances N2 adsorption energy at Mn catalytic sites and promotes the hydrogenation of N2 to form *NNH intermediates, thereby accounting for the high activity of Cu0.3Ni0.7NMn3 in the e-NRR. © 2025 American Chemical Society.

关键词： Electrolytic reduction

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Water effect on ignition delay times of ethanol/iso-octane mixtures at elevated pressures

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Fuel 2025年 398卷

作者： Jiang, Xue Zhang, Tianqi Lin, Zefeng Zhang, Yingjia Huang, Zuohua Zhu, Wei Xu, Linxun Xu, Suxian State Key Laboratory of Multiphase Flow in Power Engineering School of Energy and Power Engineering Xi'an Jiaotong University Xi'an710049 China Shandong Chambroad New Energy Holding Development Co. Ltd. Binzhou 256600 China

The effect of water addition on the ignition delay times of ethanol/iso-octane mixtures was measured in a shock tube at pressures of 1.2 and 10 atm, temperatures from 943 to 1383 K, an equivalence ratio of 1.0, and water contents of 0 % to 40 % (mole fraction in total component). Results indicate that water addition non-monotonically affects ignition delay times at 1.2 atm, while at 10 atm, it has contrasting effects across different temperature ranges. Simulations from five representative literature models were compared with experimental data. Chemical kinetic analysis was conducted using both the Modified LLNL 2021 model and RWTH 2015 model at 10 atm and temperatures of 1300 K and 950 K. Reaction pathway analysis indicates that increased water content in the ambient enhances H-atom abstraction pathways by OH radicals during the ignition of both ethanol and iso-octane. Sensitivity analysis indicated that reactions involving hydrogen chemistry significantly influences ignition. Rate of production analysis identified consumption rates and pathways of H atom as key factors affecting temperature dependence after water addition. The fictitious diluent gas method was introduced to isolate thermal and chemical kinetics effects after water addition. © 2025

关键词： Water content

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