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Molecular dynamics study of shale oil adsorption and diffusion behavior in reservoir nanopores: Impact of hydrocarbon composition and surface type

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Journal of Molecular Liquids 2024年 414卷

作者： Zheng, Lichen Zhao, Qiuyang Adams, Michael J. Alexiadis, Alessio Wang, Yechun Jin, Hui Guo, Liejin State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an710049 China School of Chemical Engineering University of Birmingham BirminghamB15 2TT United Kingdom

Understanding shale oil adsorption in reservoir nanopores is essential for efficient extraction. This study used MD simulations to analyze the adsorption and diffusion of two- and multi-component hydrocarbons (Aromatics, Alkanes, Resin) on various shale surfaces (Calcite, Montmorillonite, Quartzite, Organic) at 353 K and 25 MPa. Hydrocarbons formed a bilayer adsorption structure comprising a high-concentration adsorption layer (L1, 0.35–0.90 g/cm3) and a low concentration weak adsorption layer (L2), with adsorption density ranked as Resin > Aromatics > Alkanes. Reservoir surfaces were classified as ionic (e.g., calcite, montmorillonite) and non-ionic (e.g., quartz, graphite), and polar hydrocarbons exhibited higher adsorption densities and energies on ionic surfaces due to combined electrostatic and van der Waals interactions, while non-ionic surfaces showed smaller adsorption differences. For multicomponent hydrocarbons, adsorption layer densities followed the order: graphite > MMT-SiO > quartz > calcite > MMT-Na, with competitive adsorption observed. The polar component exhibited a greater adsorption advantage on the calcite, MMT-SiO side and graphite surfaces due to electrostatic interactions and π-π interactions, and a lesser advantage on the MMT-Na side and quartz surfaces. Hydrocarbon diffusivity was influenced by molecular mass and polarity and ordered as Alkanes > Aromatics Resin. Polar molecules had a weaker diffusion than nonpolar molecules at similar molecular masses. Among the multicomponent hydrocarbons, the self-diffusion coefficient (Self-D) of Resin increased, while that of lighter components decreased compared to two-component systems. These findings offer strategies for improving shale oil recovery by tailoring injection fluids to reservoir types, anionic surfactants or chelating agents may be used to reduce electrostatic interactions in carbonate and clay reservoirs, while nonionic surfactants may be more effective in quartz reservoirs. © 2024

关键词： Nonionic surfactants

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Hierarchically mesoporous carbon spheres coated with a single atomic Fe-N-C layer for balancing activity and mass transfer in fuel cells

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Carbon Energy 2022年第1期4卷 1-11页

作者： Chengyong Shu Qiang Tan Chengwei Deng Wei Du Zhuofan Gan Yan Liu Chao Fan Hui Jin Wei Tang Xiao-dong Yang Xiaohua Yang Yuping Wu School of Chemical Engineering and Technology Xi'an Jiaotong UniversityXi'anChina State Key Laboratory for Mechanical Behavior of Materials School of Material Science and EngineeringXi'an Jiaotong UniversityXi'anChina State Key Laboratory of Space Power-Sources Technology Shanghai Institute of Space Power SourcesShanghaiChina State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong UniversityXi'anChina College of Materials Science and Engineering Huaqiao UniversityXiamenChina Institute of Quantum and Sustainable Technology(IQST) School of Chemistry and Chemical EngineeringJiangsu UniversityZhenjiangChina State Key Laboratory of Materials-Oriented Chemical Engineering School of Energy Science and Engineering and Institute of Advanced MaterialsNanjing Tech UniversityNanjingChina

Novel cost-effective fuel cells have become more attractive due to the demands for rare and expensive platinum-group metal(PGM)catalysts for mitigating the sluggish kinetics of the oxygen reduction reaction(ORR).The high-cost PGM catalyst in fuel cells can be replaced by earth-abundant transition-metalbased catalysts,that is,an Fe-N-C catalyst,which is considered one of the most promising ***,the performance of the Fe-N-C catalyst is hindered by the low catalytic activity and poor stability,which is caused by insufficient active sites and the lack of optimization of the triple-phase interface for mass ***,a novel Fe–N–C catalyst consisting of mono-dispersed hierarchically mesoporous carbon sphere cores and single Fe atom-dispersed functional shells are *** synergistic effect between highly dispersed Fe-active sites and well-organized porous structures yields the combination of high ORR activity and high mass transfer *** half-wave potential of the catalyst in 0.1M H_(2)SO_(4) is 0.82 V versus reversible hydrogen electrode,and the peak power density is 812 mW·cm^(−2) in H_(2)–O_(2) fuel ***,it shows superior methanol tolerance,which is almost immune to methanol poisoning and generates up to 162 mW·cm^(−2) power density in direct methanol fuel cells.

关键词： fuel cell hierarchically mesoporous carbon spheres oxygen reduction reaction single‐atom catalysts

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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： Rong, Siqi Yang, Fengyuan Xie, Anlan Wang, Ruoyu Jiang, Han Zhao, Pengyuan Huang, Yong Chen, Yunan Guo, Liejin State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University No.28 Xianning West Road Xi'an710049 China Science and Technology on Plasma Dynamics Laboratory Air Force Engineering University Shanxi Xi'an710038 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 CaCl2 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. © 2025 Hydrogen Energy Publications LLC

关键词： Hydrogen production

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Electrochemical evolution of a metal oxyhydroxide surface on two-dimensional layered metal phosphorus trisulfides enables the oxidation of amine to nitrile

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Carbon Energy 2025年第3期7卷 133-147页

作者： Binglan Wu Karim Harrath Marshet Getaye Sendeku Tofik Ahmed Shifa Yuxin Huang Jing Tai Fekadu Tsegaye Dajan Kassa Belay Ibrahim Xueying Zhan Zhenxing Wang Elisa Moretti Ying Yang Fengmei Wang Alberto Vomiero State Key Laboratory of Chemical Resource Engineering College of ChemistryBeijing University of Chemical TechnologyBeijingChina CAS Key Laboratory of Nanosystem and Hierarchical Fabrication National Center for Nanoscience and Technology(NCNST)BeijingChina Shaanxi Provincial Key Laboratory of Electroanalytical Chemistry Key Laboratory of Synthetic and Natural Functional Molecule of the Ministry of EducationCollege of Chemistry&Materials ScienceNorthwest UniversityXi'anChina State Key Laboratory of Multiphase Flow in Power Engineering International Research Center for Renewable EnergyXi'an Jiaotong UniversityShaanxiChina Fundamental Science Center of Rare Earths Ganjiang Innovation AcademyChinese Academy of ScienceGanzhouChina Ocean Hydrogen Energy R&D Center Research Institute of Tsinghua University in ShenzhenShenzhenChina Department of Molecular Sciences and Nanosystems Ca'Foscari University of VeniceVenezia MestreItaly Testing and Analysis Center Institute of Chemistry Chinese Academy of SciencesBeijingChina Department of Engineering Sciences and Mathematics Division of Materials ScienceLuleåUniversity of TechnologyLuleåSweden

Selective oxidation of amines to imines through electrocatalysis is an attractive and efficient way for the chemical industry to produce nitrile compounds,but it is limited by the difficulty of designing efficient catalysts and lack of understanding the mechanism of ***,we demonstrate a novel strategy by generation of oxyhydroxide layers on two-dimensional iron-doped layered nickel phosphorus trisulfides(Ni1-xFexPS_(3))during the oxidation of benzylamine(BA).In-depth structural and surface chemical characterizations during the electrocatalytic process combined with theoretical calculations reveal that Ni(1-x)FexPS_(3) undergoes surface reconstruction under alkaline conditions to form the metal oxyhydroxide/phosphorus trichalcogenide(NiFeOOH/Ni1-xFexPS_(3))***,the generated heterointerface facilitates BA oxidation with a low onset potential of 1.39 V and Faradaic efficiency of 53%for benzonitrile(BN)*** calculations further indicate that the as-formed NiFeOOH/Ni1-xFexPS_(3) heterostructure could offer optimum free energy for BA adsorption and BN desorption,resulting in promising BN synthesis.

关键词： 2D layered materials benzylamine oxidation metal phosphorus trichalcogenides surfacereconstructed heterostructure

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Front tracking simulation of droplet displacement on solid surfaces by soluble surfactant-driven flows

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Physical Review Fluids 2024年第1期9卷 014002-014002页

作者： Xinglong Shang Zhengyuan Luo Bofeng Bai Long He Guoqing Hu Hangzhou Institute of Technology Xidian University Hangzhou 311200 China Department of Engineering Mechanics and State Key Laboratory of Fluid Power and Mechatronic Systems Zhejiang University Hangzhou 310027 China State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 China College of Mechanical and Electrical Engineering Shaanxi University of Science and Technology Xi'an 710021 China

We provide comprehensive numerical insights into the displacement of droplets subject to soluble surfactant-driven flows. The effects of soluble surfactants on the dynamics of moving contact lines are introduced by the surfactant-dependent generalized Navier boundary condition. We show that surfactant transport significantly influences the displacement patterns of droplets on solid surfaces, affecting both the equilibrium state of the sliding motion and the critical conditions for detachment. In particular, a linear increase in the displacement velocity of a droplet with the dimensionless adsorption depth K is observed. This rate of increase is more pronounced at higher elasticity numbers, as evidenced by a more significant increase in the advancing contact angle. The critical condition for droplet detachment depends on the surfactant's ability to swiftly adsorb from the bulk and replenish at interfaces, which is improved as the Biot number Bi or K increases. Adsorption is enhanced by an increase in Bi, resulting in a decrease in the required time td for droplet detachment. However, this enhancement effect becomes nonmonotonic at high Bi values. In contrast, consistently increasing the bulk Peclet number decreases td, eventually approaching the convection limit where the Marangoni-induced drag force ceases to increase. In addition, surfactant transfer near the moving contact line at a moderate Damköhler number restricts the motion of the advancing contact lines, promoting droplet detachment. For all detachment scenarios, we find that detachment necessitates a critical effective capillary number, and an increase in this number results in an exponential decline in td.

关键词： Contact line dynamics Drop & bubble phenomena Marangoni convection Surface tension effects

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Progress and key challenges in catalytic combustion of lean methane

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Journal of Energy Chemistry 2022年第12期75卷 173-215,I0005页

作者： Xiangbo Feng Lei Jiang Danyang Li Shaopeng Tian Xing Zhu Hua Wang Chi He Kongzhai Li Xi’an Key Laboratory of Advanced Photoelectronics Materials and Energy Conversion Device School of ScienceXijing UniversityXi’an 710123ShaanxiChina State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization Kunming University of Science and TechnologyKunming 650093YunnanChina Faculty of Metallurgical and Energy Engineering Kunming University of Science and TechnologyKunming 650093YunnanChina State Key Laboratory of Multiphase Flow in Power Engineering School of Energy and Power EngineeringXi'an Jiaotong UniversityXi'an 710049ShaanxiChina National Engineering Laboratory for VOCs Pollution Control Material&Technology University of Chinese Academy of SciencesBeijing 101408China

As a primary type of clean energy,methane is also the second most important greenhouse gas after CO_(2)due to the high global warming *** quantities of lean methane(0.1–1.0 vol%)are emitted into the atmosphere without any treatment during coal mine,oil,and natural gas production,thus leading to energy loss and greenhouse *** general,it is challenging to utilize lean methane due to its low concentration and flow instability,while catalytic combustion is a vital pathway to realize an efficient utilization of lean methane owing to the reduced emissions of polluting gases(e.g.,NOxand CO)during the *** particular,to efficiently convert lean methane,it necessitates both the designs of highly active and stable heterogeneous catalysts that accelerate lean methane combustion at low temperatures and smart reactors that enable autothermal operation by optimizing heat *** this review,we discuss the in-depth development,challenges,and prospects of catalytic lean methane combustion technology in various configurations,with particular emphasis on heat management from the point of view of material design combined with reactor *** target is to describe a framework that can correlate the guiding principles among catalyst design,device innovation and system optimization,inspiring the development of groundbreaking combustion technology for the efficient utilization of lean methane.

关键词： Lean methane combustion Catalyst design Heat management Reactor optimization Catalytic mechanism

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Multi-Dimensional Coupling Analysis of the Control Rod Withdraw Accident with Scam in the Typical Lfr

SSRN

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SSRN 2023年

作者： Qiu, Hanrui Zhang, Jing Wang, Mingjun Tian, Wenxi Su, Guanghui State Key Laboratory of Multiphase Flow in Power Engineering School of Nuclear Science and Technology Xi’an Jiaotong University Xi’an710049 China

MYRRHA is the Gen IV liquid metal cooled fast reactor, which is a pool-type reactor system developed and designed by the Belgian Nuclear Research Center SCK·CEN. Regarding the safety assessment of the installation, the major challenge is to analyze the complex coolant flow field characteristics in the large open regions of the reactor vessel. In this paper, a coupled sub-channel/CFD multi-scale platform is developed through implementing the sub-channel code SACOS-PB to the CFD code FLUENT based on the domain decomposition and explicit numerical scheme. The flow field characteristics in the upper plenum of reactor emergency shutdown after a reactivity insertion accident (RIA) were investigated. Based on the RIA analysis, the thermal stratification effect has been observed in the upper plenum. The analysis results well demonstrated the 3D flow and local phenomenon of the fluid in the upper plenum, which is significant to reactor design and reactor safety analysis of LFRs. © 2023, The Authors. All rights reserved.

关键词： Control rods

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A Preliminary Study on the Blistering Behavior of Dispersion Plate-Type Fuel Assembly

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SSRN 2024年

作者： Yu, Songjiao Zhang, Kui Yang, Yiming Liu, Yumin Tian, Wenxi Qiu, Suizheng School of Nuclear Science and Technology Shanxi Key Laboratory of Advanced Nuclear Energy and Technology State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University Xi’an710049 China

The dispersion plate fuel assembly, owing to its favorable characteristics of low temperature gradient, high stability, and excellent thermal conductivity, has become a focal point in the research of novel high-performance fuel elements. However, the current literature lacks a comprehensive understanding of the fuel plate's performance, particularly with regard to the bubbling phenomenon in the fuel plate cladding. In this study, we have implemented a fission gas release model, building upon previous analyses of fuel plate performance under steady-state operation. By comparing our calculation results with the Forsberg-Massih model, we find a close correspondence in trends, thereby validating the accuracy of our computational approach. Furthermore, we utilize the upgraded FROBA-PLATEs code to predict the blistering behavior of fuel plates under specific quasi-steady-state conditions. Our results demonstrate that the occurrence position and threshold temperature of blistering in the fuel assembly can be precisely predicted using this approach. © 2024, The Authors. All rights reserved.

关键词： Fission products

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Low temperature overpressurization analysis for CPR1000

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International Journal of Advanced Nuclear Reactor Design and Technology 2021年 3卷 145-153页

作者： Liang, Yu Wang, Mingjun Li, Zhen Liao, Haoyu Zhang, Dalin Tian, Wenxi Qiu, Suizheng Su, G.H. School of Nuclear Science and Technology Shaanxi Key Laboratory of Advanced Nuclear Energy and Technology State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an710049 China Huaneng Shandong ShidaoBay Nuclear Power Plant China

An additional low temperature overpressure protection system which relies on the Pressurizer (PRZ) pressure relief valves has been put forward under the situation in which the Residual Heat Removal System (RHRS) is unavailable or isolated. Taking into account the risk of Reactor Pressure Vessel (RPV) brittle fracture and LOCA under cold overpressurization transients, it is urgent to strengthen the low temperature overpressure protection for in-service Pressurized Water Reactors (PWR) in China. In this paper, the simulation and analysis of two types of overpressure transients at low temperature during the shutdown process are carried out through the detailed Relap5 modeling of CPR1000. The results show that the place where the brittle fracture occurs firstly is the lower plenum. The sensitivities of the system temperature and the opening/closing time of the additional protection system's valve are analyzed. The system set point becomes more restrictive at lower coolant temperature. Additional threshold values of the PRZ pressure relief valve are given under different Effective Full power Years (EFPY). The set point should be less than 5.5 MPa in the case of 5 EFPY and less than 3.7 MPa at 10 *** results can be applied to engineering practice, which can effectively improve the safety of CPR1000. © 2021

关键词： Pressure relief valves

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Numerical Simulation Investigating the Influence of Varied Stack Parameters on the Energy Conversion in Thermoacoutic Engines

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SSRN 2024年

作者： Yao, Chen Zhou, Yao Liu, Jiping Yan, Junjie MOE Key Laboratory of Thermal Fluid Science Engineering Xi’an Jiaotong Univeristy Xi’an710049 China State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong Univeristy Xi’an710049 China

The stack is a crucial component of the thermoacoustic heat engine, influencing its capacity to generate stable pressure amplitude and enhance efficiency. Utilizing the discontinuous Galerkin (DG) method, fully compressible Navier-Stokes equations were solved to simulate the energy exchange between the stack and surrounding air under various conditions.(1) Simulations were conducted under different stack wall boundary conditions, including linear temperature distribution wall, isothermal wall, and adiabatic wall. The work performed by 1 kg of gas at a specific position during one cycle was defined as local energy density to analyse the effect of different stack spacing, stack length and stack thickness. (2) Too small a stack spacing causes the inability to generate pressure amplitude. Increasing the stack spacing continuously enhances the generated pressure amplitude, with the energy density distribution near the hot heat exchanger becoming more significant. As the stack spacing continues to increase, the energy density decreases at positions farther from the wall, leading to a reduction in pressure amplitude. The generated acoustic streaming intensity diminishes faster with the continuous increase in stack spacing. (3) A smaller stack length results in reduced viscous dissipation at the wall, leading to a larger generated pressure amplitude. However, shorter stack lengths cause increased gas oscillation displacement, resulting in lower energy density concentrate around the stack. This raises the load on the two heat exchangers, consequently reducing the overall efficiency. (4) The pressure amplitude decreases with the increase in stack thickness. The vortex intensity at the gap between the hot heat exchanger and the stack increases with the stack thickness, leading to higher viscous losses for the fluid passing through this region. Consequently, the performance of the thermoacoustic engine declines. These findings provide valuable guidance for the design of thermoa

关键词： Numerical methods

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