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Quantifying the interaction between a single kerogen molecule and shale fluids from the perspective of elements and chemical groups

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Separation and Purification Technology 2025年 362卷

作者： Huaisen Song Yongfei Yang Jinlei Wang Lei Zhang Hai Sun Junjie Zhong Kai Zhang Jun Yao State Key Laboratory of Deep Oil and Gas China University of Petroleum (East China) Qingdao 266580 Shandong PR China Center of Multiphase Flow in Porous Media School of Petroleum Engineering China University of Petroleum (East China) Qingdao 266580 Shandong PR China

During the implementation of underground H 2 storage (UHS), geological CO 2 sequestration (GCS), and CO 2 -enhanced oil recovery (CO 2 -EOR) measures in shale reservoirs, kerogen will interact with typical shale fluids (H 2 , CO 2 , shale oil and gas). These interactions will thereby affect the implementation effects of the above industrial measures. Kerogen at various maturity degrees exhibits complex interactions with shale fluids due to its different molecular structures, which are shaped by factors such as reservoir type, maturation time, and geological environment. Despite this complexity, the types of elements (C, H, O, N, and S) and chemical groups that constitute kerogen molecules are limited. In this study, we utilized molecular dynamic (MD) simulations to reveal the interaction mechanism between a single kerogen molecule and typical shale fluid (H 2 , CH 4 , Neopentane, and CO 2 ) from the perspective of component elements and chemical groups. In addition, we developed an interaction energy fitting formula to quantify these interactions without relying on MD simulations, thereby facilitating the rapid assessment of the difficulty in separating shale fluids from shale organic matter. Lastly, we proposed two simplification strategies to reduce the experimental procedures involved in constructing kerogen molecules, while allowing for a certain degree of evaluation of the interaction between kerogen and shale fluids.

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A review on thermohydraulic and mechanical-physical properties of SiC, FeCrAl and Ti 3 SiC 2 for ATF cladding

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Nuclear engineering and Technology 2020年第1期52卷 1-13页

作者： Bowen Qiu Jun Wang Yangbin Deng Mingjun Wang Yingwei Wu S.Z. Qiu Shaanxi Key Laboratory of Advanced Nuclear Energy and Technology Shaanxi Engineering Research Center of Advanced Nuclear Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an City 710049 China University of Wisconsin-Madison Madison WI United States College of Physics and Optoelectronic Engineering Shenzhen University Shenzhen 518060 China

At present, the Department of Energy (DOE) in Unite state are directing the efforts of developing accident tolerant fuel (ATF) technology. As the first barrier of nuclear fuel system, the material selection of fuel rod cladding for ATFs is a basic but very significant issue for the development of this concept. The advanced cladding is attractive for providing much stronger oxidation resistance and better in-pile behavior under sever accident conditions (such as SBO, LOCA) for giving more coping time and, of course, at least an equivalent performance under normal condition. In recent years, many researches on in-plie or out-pile physical properties of some suggested cladding materials have been conducted to solve this material selection problem. Base on published literatures, this paper introduced relevant research backgrounds, objectives, research institutions and their progresses on several main potential claddings include triplex SiC, FeCrAl and MAX phase material Ti3SiC2. The physical properties of these claddings for their application in ATF area are also reviewed in thermohydraulic and mechanical view for better understanding and simulating the behaviors of these new claddings. While most of important data are available from publications, there are still many relevant properties are lacking for the evaluations.

关键词： ATF SiC f /SiC cladding FeCrAl cladding Ti3SiC2 cladding Physical properties

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Corrigendum to ‘Performance analysis of sCO 2 tube with high non-uniform heat flux: Thermal-fluid-structural evaluation and optimization’ [Volume 231, August 2023, 120849]

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Applied Thermal engineering 2023年 235卷

作者： Shuo Gao Yanjuan Wang Yi Li Qibin Liu Jinliang Xu The Beijing Key Laboratory of Multiphase Flow and Heat Transfer North China Electric Power University Beijing 102206 China Institute of Engineering Thermophysics Chinese Academy of Sciences Beijing 100190 China University of Chinese Academy of Sciences Beijing 10049 China

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Polymeric Carbon Nitride for Photocatalytic Overall Water Splitting: Modification Strategies and Recent Advances

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Chinese Journal of Structural Chemistry 2025年

作者： Anna Dai Zhenxiong Huang Li Tian Zheng Zhang Xiangjiu Guan Liejin Guo International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University No. 28 Xianning West Road Xi’an Shaanxi 710049 P. R. China Jiangxi Provincial Key Laboratory of Greenhouse Gas Accounting and Carbon Reduction Institute of Energy Research Jiangxi Academy of Sciences No. 7777 Changdong Avenue Nanchang 330096 P. R. China

Solar-driven photocatalytic overall water splitting (POWS) has emerged as a sustainable pathway for hydrogen production, yet faces intrinsic challenges in developing robust catalysts that balance efficiency, stability, and cost-effectiveness. Polymeric carbon nitride (PCN) represents as a promising metal-free photocatalyst for hydrogen production, due to the merits of unique electronic structure and exceptional thermal stability. Nevertheless, limited by rapid charge recombination and insufficient oxidative capability, little success has been achieved on pristine PCN photocatalyst in POWS. In this context, recent advances have demonstrated multi-dimensional modification strategies for improved POWS performance. Based on the fundamental principles of photocatalysis, this review discusses the advantages and challenges of PCN-based photocatalysts in POWS systems. With critical evaluation on one-step excitation systems and Z-scheme two-step excitation systems, modification strategies including crystallinity engineering, supramolecular precursor design, cocatalyst modulation, and construction of PCN-based heterojunctions and homojunctions were highlighted by introducing representative advances in POWS application over the past five years. Future perspectives for PCN-based photocatalysts are proposed, aiming to provide new insights for the design of advanced photocatalytic system for efficient POWS.

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Correction to: Modification of a first‑generation solid oxide fuel cell cathode with Co3O4 nanocubes having selectively exposed crystal planes

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Materials for Renewable and Sustainable Energy 2022年第3期11卷 299-299页

作者： Xu, Xi Wang, Chao Fronzi, Marco Liu, Xuehua Bi, Lei Institute of Materials for Energy and Environment College of Materials Science and Engineering Qingdao University Qingdao China State Key Laboratory of Multiphase Flow in Power Engineering International Research Centre for Renewable Energy Xi’an Jiaotong University Xi’an China

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Flocculation of suspended cohesive particles in homogeneous isotropic turbulence

arXiv

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arXiv 2021年

作者： Zhao, K. Pomes, F. Vowinckel, Bernhard Hsu, T.-J. Bai, B. Meiburg, E. Department of Mechanical Engineering UC Santa Barbara Santa BarbaraCA93106 United States State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an710049 China Leichtweiß-Institute for Hydraulic Engineering and Water Resources Technische Universität Braunschweig Braunschweig38106 Germany Center for Applied Coastal Research Department of Civil & Environmental Engineering University of Delaware NewarkDE19716 United States

We investigate the dynamics of cohesive particles in homogeneous isotropic turbulence, based on one-way coupled simulations that include Stokes drag, lubrication, cohesive and direct contact forces. We observe a transient flocculation phase characterized by a growing average floc size, followed by a statistically steady equilibrium phase. We analyze the temporal evolution of floc size and shape due to aggregation, breakage, and deformation. Larger turbulent shear and weaker cohesive forces yield elongated flocs that are smaller in size. Flocculation proceeds most rapidly when the fluid and particle time scales are balanced and a suitably defined Stokes number is O(1). During the transient stage, cohesive forces of intermediate strength produce flocs of the largest size, as they are strong enough to cause aggregation, but not so strong as to pull the floc into a compact shape. Small Stokes numbers and weak turbulence delay the onset of the equilibrium stage. During equilibrium, stronger cohesive forces yield flocs of larger size. The equilibrium floc size distribution exhibits a preferred size that depends on the cohesive number. We observe that flocs are generally elongated by turbulent stresses before breakage. Flocs of size close to the Kolmogorov length scale preferentially align themselves with the intermediate strain direction and the vorticity vector. Flocs of smaller size tend to align themselves with the extensional strain direction. More generally, flocs are aligned with the strongest Lagrangian stretching direction. The Kolmogorov scale is seen to limit floc growth. We propose a new flocculation model with a variable fractal dimension that predicts the temporal evolution of the floc size and shape. © 2021, CC BY.

关键词： Flocculation

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Thermodynamic and safety analysis for hydrogen production in a supercritical water gasification system of coal by multi-oxidizers distribution

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Energy 2025年 331卷

作者： Kui Luo Runqiu Dong Xujun Li Zhiyong Peng Libo Lu Jialing Xu Hui Jin Liejin Guo State Key Laboratory of Multiphase Flow in Power Engineering (SKLMF) Xi'an Jiaotong University NO.28 Xianning West Road Xi'an 710049 Shaanxi Province China Dongfang Steam Turbine Co. Ltd. Deyang 618000 China Jiangxi Provincial Key Laboratory of Particle Technology Jiangxi University of Science and Technology Ganzhou 341000 China School of Smart Energy Shanghai Jiao Tong University Shanghai 201100 China

Coal supercritical water gasification (SCWG) for hydrogen production technology is highly prospective due to the clean and efficient treatment process. A single oxidation reactor heating method is usually used in existing work limiting the efficient and stable operation of the system due to high component temperatures. This paper proposed the heat supply strategy of multi-oxidation reactor and heat exchanger layout to improve the system performance for the realization of reasonable matching of material flow and energy flow in each stage of the system. The improved system reduced the maximum temperature of the oxidation reactor from 1550 °C to 850 °C, and the system exergy efficiency and H 2 yield reached 49.30 % and 101 kg/h (at the mass ratio of coal to water of 1:10), respectively. The exergy flow results showed that the improved system exergy loss was concentrated in the oxidation reactor (34.00 %) heat exchanger (28.86 %), cooler (19.07 %), and gasification reactor (9.70 %). Exergy efficiency increased as the mass ratio of coal to water increased to the maximum exergy efficiency of 53.50 %. As the temperature increased from 600 °C to 675 °C, the exergy efficiency decreased from 53.10 % to 48.70 %. System adjustability analysis showed that the system can be stabilized over a 40 %–100 % range of feed fluctuations. This work may provide an optimization strategy for efficient operation and dynamic safety regulation of H 2 production by SCWG technology.

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Electrochemical oxidation of rhodamine B by PbO_2/Sb-SnO_2/TiO_2 nanotube arrays electrode

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Chinese Journal of Catalysis 2019年第6期40卷 917-927页

作者： Jia Wu Kai Zhu Hao Xu Wei Yan Xi’an XD Switchgear Electric Co. Ltd.Xi’an 710049ShaanxiChina Department of Environmental Science and Engineering State Key Laboratory of Multiphase Flow in Power EngineeringXi’an Jiaotong UniversityXi’an 710049ShaanxiChina

A PbO2/Sb-SnO2/TiO2 nanotube array composite electrode was successfully synthesized and its electrochemical oxidation properties were ***-emission scanning electron microscopy(FE-SEM)and X-ray diffraction(XRD)results showed that the PbO2 coating was composed of anα-PbO2 inner layer and aβ-PbO2 outer *** life measurement indicated that the composite electrode had a lifetime of 815 *** B(RhB)was employed as a model pollutant to analyze the electrocatalytic activity of the *** effects of initial RhB concentration,current density,initial pH,temperature,and chloride ion concentration on the electrochemical oxidation were investigated in *** coupled plasma atomic emission spectroscopy(ICP-AES)results suggested that the concentration of leached Pb^2+in the electrolyte during the electrocatalytic oxidation process can be ***,the degradation mechanism during the electrocatalytic oxidation process was proposed based on the results of solid-phase micro-extraction-gas chromatography-mass spectrometry(SPME-GC-MS).The high electrocatalytic performance of the composite electrode makes it a promising anode for the treatment of organic pollutants in aqueous solution.

关键词： TiO2 nanotube array Electrochemical oxidation Rhodamine B Degradation mechanism

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Error Analysis of Liquid Holdup Measurement in Gas-Liquid Annular flow Through Circular Pipes Using High-Speed Camera Method

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Journal of Shanghai Jiaotong university(Science) 2018年第S1期23卷 34-40页

作者： LIU Li BAI Bofeng School of Nuclear Science and Engineering Shanghai Jiao Tong University State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University

Accurate measurement of gas-liquid phase fraction is essential for the proper modelling of the pressure drop, heat transfer coefficient, mass transfer rate and interfacial area in two-phase flows. In this paper, taking the issue of optical distortion into account, an analytical model was proposed to estimate and correct the liquid holdup in gas-liquid annular flow through a circular pipe using high-speed camera method. The error in the liquid holdup measurement generated from different refractive indices among transparent circular pipe, liquid film and air core was firstly theoretically analyzed based on the geometric optics. Experimental tests were then carried out to identify the difference as well as to validate the proposed model. Results indicated that the prediction of the liquid holdup has a good performance with the experimental data(i.e., mean relative error is 4.1%) and the measured liquid holdup is larger than the real one. It was found that the measured liquid holdup is larger than the real one. Generally, when the real liquid holdup gets smaller, the discrepancy between the measured liquid holdup by image and the real liquid holdup becomes more significant. Thus, after measuring the liquid holdup from the images, the value of the measured liquid holdup must be corrected by the present model in order to obtain the real liquid holdup.

关键词： gas-liquid annular flow liquid holdup optical refraction analytical correction

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Electrocatalytically Activating and Reducing N2Molecule by Tuning Activity of Local Hydrogen Radical

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Angewandte Chemie 2023年第20期135卷

作者： Yuanyuan Yang Cejun Hu Dr. Jieqiong Shan Chuanqi Cheng Prof. Lili Han Prof. Xinzhe Li Ruguang Wang Prof. Wei Xie Prof. Yao Zheng Prof. Tao Ling Key Laboratory for Advanced Ceramics and Machining Technology of Ministry of Education Tianjin Key Laboratory of Composite and Functional Materials School of Materials Science and Engineering Tianjin University Tianjin 300072 China Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education) Tianjin Key Lab of Molecular Recognition & Biosensing Renewable Energy Conversion and Storage Center College of Chemistry Nankai University Tianjin 300071 China School of Chemical Engineering The University of Adelaide Adelaide SA 5005 Australia State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences Fuzhou 350002 China State Key Laboratory of Multiphase Flow in Power Engineering School of Energy and Power Engineering Xi'an Jiaotong University Xi An Shi Xi'an 710049 China

Decarbonizing N 2 conversion is particularly challenging, but essential for sustainable development of industry and agriculture. Herein, we achieve electrocatalytic activation/reduction of N 2 on X/Fe−N−C (X=Pd, Ir and Pt) dual-atom catalysts under ambient condition. We provide solid experimental evidence that local hydrogen radical (H*) generated on the X site of the X/Fe−N−C catalysts can participate in the activation/reduction of N 2 adsorbed on the Fe site. More importantly, we reveal that the reactivity of X/Fe−N−C catalysts for N 2 activation/reduction can be well adjusted by the activity of H* generated on the X site, i.e., the interaction between the X−H bond. Specifically, X/Fe−N−C catalyst with the weakest X−H bonding exhibits the highest H* activity, which is beneficial to the subsequent cleavage of X−H bond for N 2 hydrogenation. With the most active H*, the Pd/Fe dual-atom site promotes the turnover frequency of N 2 reduction by up to 10 times compared with the pristine Fe site.

关键词： Carbon Materials Electrocatalysis Metal-Free Catalysts Nitrogen Reduction Reaction

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