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Tuning the interfacial reaction environment via pH-dependent and induced ions to understand C–N bonds coupling performance in NO3- integrated CO2 reduction to carbon and nitrogen compounds over dual Cu-based N-doped carbon catalyst

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Journal of Energy Chemistry 2025年第1期100卷 273-285页

作者： Tianhang Zhou Chen Shen Zhenghao Wu Xingying Lan Yi Xiao College of Carbon Neutrality Future Technology State Key Laboratory of Heavy Oil Processing China University of Petroleum (Beijing) institute of Materials Science TU Darmstadt Department of Chemistry Xi'an Jiaotong-Liverpool University Department of Mechanical and Mechatronics Engineering and Waterloo Institute of Nanotechnology University of Waterloo Waterloo

Dual atomic catalysts （DAC）,particularly copper （Cu2）-based nitrogen （N） doped graphene,show great potential to effectively convert CO2and nitrate （NO3-） into important industrial chemicals such as ethylene,glycol,acetamide,and urea through an efficient catalytical process that involves C–C and C–N ***,the origin of the coupling activity remained unclear,which substantially hinders the rational design of Cu-based catalysts for the N-integrated CO2reduction reaction （CO2RR）.To address this challenge,this work performed advanced density functional theory calculations incorporating explicit solvation based on a Cu2-based N-doped carbon (Cu2N6C10) catalyst for *** calculations are aimed to gain insight into the reaction mechanisms for the synthesis of ethylene,acetamide,and urea via coupling in the interfacial reaction *** to the sluggishness of CO2,the formation of a solvation electric layer by anions （F-,Cl-,Br-,and I-） and cations (Na+,Mg2+,K+,and Ca2+) leads to electron transfer towards the Cu *** process significantly accelerates the reduction of *** results reveal that*CO intermediates play a pivotal role in N-integrated ***,the Cu2-based N-doped carbon catalyst examined in this study has demonstrated the most potential for C–N coupling to *** findings reveal that through the process of a condensation reaction between*CO and NH2OH for urea synthesis,*NO3-is reduced to*NH3,and*CO2to*CCO at dual Cu atom *** dual-site reduction facilitates the synthesis of acetamide through a nucleophilic reaction between NH3and the ketene ***,we found that the I-and Mg2+ions,influenced by pH,were highly effective for acetamide and ammonia synthesis,except when F-and Ca2+were ***,the mechanisms of C–N bond formation were investigated via ab-initio molecular dynamics simulations,and we found that adjusting the micro-environment can change the dominant side reaction,shift

关键词： Condensation reactions

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Study of the Transport Behavior of Multispherical Proppant in Intersecting Fracture Based on Discrete Element Method

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Energy Engineering 2025年第1期122卷 185-201页

作者： Chengyong Peng JianshuWu Mao Jiang Biao Yin Yishan Lou CNOOC Research institute Company Limited Beijing100028China School of petroleum Engineering Yangtze UniversityWuhan430100China Hubei Key Laboratory of Oil and Gas Drilling and Production Engineering(Yangtze University) Wuhan430100China

To analyze the differences in the transport and distribution of different types of proppants and to address issues such as the short effective support of proppant and poor placement in hydraulically intersecting fractures,this study considered the combined impact of geological-engineering factors on *** reservoir production parameters and the discrete elementmethod,multispherical proppants were ***,a 3D fracture model,based on the specified conditions of the L block,employed coupled(Computational Fluid Dynamics)CFD-DEM(Discrete ElementMethod)for joint simulations to quantitatively analyze the transport and placement patterns of multispherical proppants in intersecting *** indicate that turbulent kinetic energy is an intrinsic factor affecting proppant ***,the efficiency of placement and migration distance of low-sphericity quartz sand constructed by the DEM in the main fracture are significantly reduced compared to spherical ceramic proppants,with a 27.7%decrease in the volume fraction of the fracture surface,subsequently affecting the placement concentration and damaging fracture *** to small-angle fractures,controlling artificial and natural fractures to expand at angles of 45°to 60°increases the effective support length by approximately 20.6%.During hydraulic fracturing of gas wells,ensuring the fracture support area and post-closure conductivity can be achieved by controlling the sphericity of proppants and adjusting the perforation direction to control the direction of artificial fractures.

关键词： Hydraulic fracturing discrete element method proppant sphericity CFD-DEM

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Growth behavior and electronic regulation of Pt on various Mo-based supports for hydrogen evolution electrocatalysis

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Science China Chemistry 2025年

作者： Lulu Chen Yichao Huang Jiajun Wang Meihong Liao Zhiyuan Liu Meiqi Liu Hanqing Cai Lin Wang Lidong Gao Dawei Hu Lianming Zhao Ning Pu Zhuangjun Fan State Key Laboratory of Chemical Safety School of Materials Science and Engineering China University of Petroleum (East China) School of Mechanical and Electronic Engineering Qingdao Binhai University Qingdao Chuangqi New Energy Catalysis Technology Co.Ltd. Sinopec Research institute of petroleum Processing Co.Ltd. institute of Energy Hefei Comprehensive National Science Center

Insight into the growth behavior and electronic regulation of platinum （Pt） on various transition metal supports is paramount in developing high-performing electrocatalysts for hydrogen evolution reactions （HER）.Herein,we studied the influence of molybdenum-based supports （MoX,X=C,N,P,and S） on the growth behavior and electronic regulation of *** found that the formation energy variations between Pt single atom and clusters on MoX supports play a pivotal role in the growth behavior of ***,the electronic regulation of Pt induced by metal-support interaction may reflect the valence changes of Pt in Pt-MoX/*** Pt-MoC/C catalyst with a moderate valence state of Pt exhibits the best HER activity with an overpotential of 12.0 mV at 10 mA cm-2and a mass activity of 27.1 A mgPt-1,12.3 times as high as that of commercial 20 wt% Pt/*** work provides constructive guidance for the design of high-performance HER catalysts.

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A cellular automata model for simulating grain structures with straight and hyperbolic interfaces

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International Journal of Minerals,Metallurgy and Materials 2012年第8期19卷 699-710页

作者： A.Ramírez-López M.Palomar-Pardavé D.Muñoz-Negrón C.Duran-Valencia S.López-Ramirez G.Soto-Cortés Materials and Energy Department Metropolitan Autonomous UniversityMexico Department of Industrial Engineering Technological Autonomous Institute of MexicoMexico Department of Molecular Engineering Mexican Institute of PetroleumMexico

A description of a mathematical algorithm for simulating grain structures with straight and hyperbolic interfaces is shown. The presence of straight and hyperbolic interfaces in many grain structures of metallic materials is due to different solidification conditions, in- eluding different solidification speeds, growth directions, and delaying on the nucleation times of each nucleated node. Grain growth is a complex problem to be simulated; therefore, computational methods based on the chaos theory have been developed for this purpose. Straight and hyperbolic interfaces are between columnar and equiaxed grain structures or in transition zones. The algorithm developed in this work involves random distributions of temperature to assign preferential probabilities to each node of the simulated sample for nucleation according to previously defined boundary conditions. Moreover, more than one single nucleation process can be established in order to gen- erate hyperbolic interfaces between the grains. The appearance of new nucleated nodes is declared in sequences with a particular number of nucleated nodes and a number of steps for execution. This input information influences directly on the final grain structure （grain size and dislribution）. Preferential growth directions are also established to obtain equiaxed and columnar grains. The simulation is done using rou- tines for nucleation and growth nested inside the main function. Here, random numbers are generated to place the coordinates of each new nucleated node at each nucleation sequence according to a solidification probability. Nucleation and growth routines are executed as a func- tion of nodal availability in order to know if a node will be part of a grain. Finally, this information is saved in a two-dimensional computa- tional array and displayed on the computer screen placing color pixels on the corresponding position forming an image as is done in cellular automaton.

关键词： grain growth interfaces grain size and shape computational methods algorithms cellular automata computer simulation

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Dynamic Interaction Analysis of Coupled Axial-Torsional-Lateral Mechanical Vibrations in Rotary Drilling Systems

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Structural Durability & Health Monitoring 2025年第1期19卷 77-103页

作者： Sabrina Meddah Sid Ahmed Tadjer Abdelhakim Idir Kong Fah Tee Mohamed Zinelabidine Doghmane Madjid Kidouche Applied Automation Laboratory Faculty of Hydrocarbons and ChemistryUniversity of BoumerdesBoumerdes35000Algeria institute of Electrical and Electronic Engineering(IGEE) University of BoumerdesBoumerdes35000Algeria Laboratory of the Electrification of Industrial Enterprises University of BoumerdesBoumerdes35000Algeria Electrical Engineering Department Mohamed Boudiaf University of M’silaM’sila28000Algeria Department of Civil and Environmental Engineering King Fahd University of Petroleum&MineralsDhahran31261Saudi Arabia Interdisciplinary Research Center for Construction and Building Materials King Fahd University of Petroleum&Minerals(KFUPM)Dhahran31261Saudi Arabia

Maintaining the integrity and longevity of structures is essential in many industries,such as aerospace,nuclear,and *** achieve the cost-effectiveness of large-scale systems in petroleum drilling,a strong emphasis on structural durability and monitoring is *** study focuses on the mechanical vibrations that occur in rotary drilling systems,which have a substantial impact on the structural integrity of drilling *** study speciﬁcally investigates axial,torsional,and lateral vibrations,which might lead to negative consequences such as bit-bounce,chaotic whirling,and high-frequency *** events not only hinder the efﬁciency of drilling but also lead to exhaustion and harm to the system’s components since they are difﬁcult to be detected and controlled in real *** study investigates the dynamic interactions of these vibrations,speciﬁcally in their high-frequency modes,usingﬁeld data obtained from measurement while ***ﬁndings have demonstrated the effect of strong coupling between the high-frequency modes of these vibrations on drilling sys-tem *** obtained results highlight the importance of considering the interconnected impacts of these vibrations when designing and implementing robust control ***,integrating these compo-nents can increase the durability of drill bits and drill strings,as well as improve the ability to monitor and detect ***,by exploiting theseﬁndings,the assessment of structural resilience in rotary drilling systems can be ***,the study demonstrates the capacity of structural health monitoring to improve the quality,dependability,and efﬁciency of rotary drilling systems in the petroleum industry.

关键词： Rotary drilling systems mechanical vibrations structural durability dynamic interaction analysis ﬁeld data analysis

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Upcycling of polyethylene terephthalate to1,4-cyclohexanedimethanol in water

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Science China Chemistry 2025年

作者： Shuhui Fang Zhiwen Gao Xinrui Shi Min Zhang Wei Zhang Yue Liu State Key Laboratory of petroleum Molecular & Process Engineering Shanghai Key Laboratory of Green Chemistry and Chemical ProcessesSchool of Chemistry and Molecular Engineering East China Normal University Engineering Center for Sustainable Carbon Science and Technology East China Normal University institute of Eco-Chongming

The recycling of waste polyethylene terephthalate（PET）, an extensively used polymer as plastic and fiber materials, has become an urgent topic due to the rapid generation and accumulation of plastic waste into the environment. Current chemical recycling approaches to depolymerize and convert PET into 1,4-cyclohexanedimethanol（CHDM）, an important chemical in the production of advanced polyesters, predominantly use organic solvents, such as alcohols or dioxane. Herein, we developed an environmentally friendly and economically viable pathway for converting PET to CHDM using water as the solvent. In this process, PET is sequentially hydrolyzed in water, hydrogenated to 1,4-cyclohexane dicarboxylic acid（CHDA）, and then reduced to CHDM. The PET conversion rate is self-enhanced in aqueous medium via acid-catalyzed hydrolysis by the generated CHDA intermediate. A Pd-based catalyst（e.g., Pd/C） selectively hydrogenates the arene ring of the PET monomer, terephthalic acid intermediate, and a Ru-Sn/C bimetallic catalyst reduces its COOH to CH2OH group. At optimized reaction conditions, a complete conversion of PET and 80.1% yield of CHDM are obtained. Alternatively, this approach can also efficiently produce CHDA from PET, with a yield up to 86.4%.

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NUMERICAL SIMULATION AND FIELD IMPLEMENTATION OF SURFACTANT FLOODING

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Journal of Hydrodynamics 2006年第1期18卷 109-117页

作者： YIN Dai-yin PU Hui Department of petroleum Engineering Daqing Petroleum Institute Daqing 163318 China

Based on the features of surfactant flooding, a mathematical model for surfactant flooding is established. The adsorption-retentlon, convection diffusion of surfactant and influence of concentration change upon relative permeability curve are included in the model. The novel description of adsorption quantity of surfaetant and relative permeability curve are presented, which enhance the coincidence between mathematical model and field practice, the relative errors of main development indexes arc within 6%. The model is applied to the numerical research of the surfactant flooding in the untabulated beds of Xingl-3 surfactant flooding pilot site of No. 4 Oil Production Company of Daqing Oilfield, the influences of surfaetant concentration, injection quantity, slug combination mode upon the development effect and economic benefit are quantitatively analyzed, the injection scheme is optimized as follows： surfaetant concentration is 0.5%, slug volume is 0.02 PV, slug combination mode is 2 slugs. After the implementation of scheme in oilfield, the cumulative increase of oil is 2186.0 t, up to nearly 30%.

关键词： Surfactant mathematical model injection scheme numerical simulation recovery efficiency

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Algorithm for repairing the damaged images of grain structures obtained from the cellular automata and measurement of grain size

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International Journal of Minerals,Metallurgy and Materials 2012年第10期19卷 899-907页

作者： A.Ramírez-López M.A.Romero-Romo D.Muñoz-Negron S.López-Ramírez R.Escarela-Pérez C.Duran-Valencia Department of Materials and Energy Metropolitan Autonomous UniversityMexico City 02200Mexico Department of Industrial Engineering Technological Autonomous Institute of MexicoMexico City 01080Mexico Department of Molecular Engineering Mexican Institute of PetroleumMexico City 07730Mexico

Computational models are developed to create grain structures using mathematical algorithms based on the chaos theory such as cellular automaton, geometrical models, fractals, and stochastic methods. Because of the chaotic nature of grain structures, some of the most popular routines are based on the Monte Carlo method, statistical distributions, and random walk methods, which can be easily programmed and included in nested loops. Nevertheless, grain structures are not well defined as the results of computational errors and numerical incon- sistencies on mathematical methods. Due to the finite definition of numbers or the numerical restrictions during the simulation of solidifica- tion, damaged images appear on the screen. These images must be repaired to obtain a good measurement of grain geometrical properties. Some mathematical algorithms were developed to repair, measure, and characterize grain structures obtained from cellular automata in the present work. An appropriate measurement of grain size and the corrected identification of interfaces and length are very important topics in materials science because they are the representation and validation of mathematical models with real samples. As a result, the developed al- gorithms are tested and proved to be appropriate and efficient to eliminate the errors and characterize the grain structures.

关键词： grain size and shape image restoration mathematical algorithms cellular automata solidification

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NUMERICAL SIMULATION OF UNSTEADY FLOW FOR VISCO- ELASTIC FLUID IN AN ECCENTRIC ANNULUS WITH INNER ROD RECIPROCATION

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Journal of Hydrodynamics 2008年第2期20卷 261-266页

作者： HE Feng-yun YANG Shu-ren Department of petroleum Engineering Daqing Petroleum Institute Daqing 163318 China

The equation governing the unsteady flow of viscoelastic fluids in an eccentric annulus was derived by using the common conversion Maxwell fluid constitutive equation and then discretized by the control volume method. The velocity distribution of flow field was computed by using the ADI method. The influences of the pressure gradient, eccentricity, stroke length, and stroke frequency on the velocity and flow capacity in the flow field was analyzed. The foundation for further research of the eccentric wear problem of the pumping rod in polymer-flood well was laid.

关键词： polymer-flood well viscoelastic fluid eccentric annulus unsteady flow eccentric wear

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The deposition of asphaltenes under high-temperature and highpressure (HTHP) conditions

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petroleum Science 2023年第1期20卷 611-618页

作者： Rui-Ying Xiong Ji-Xiang Guo Wyclif Kiyingi Hai-Xia Xu Xin-Peng Wu Unconventional petroleum Research institute China University of PetroleumBeijing102249China petroleum Engineering Research institute of Tarim Oilfield China National Petroleum CorporationXinjiang84100China

In this work,the factors affecting asphaltenes deposition in high-temperature and high-pressure wells were studied using backscattered light and PVT equipment customized to suit the well *** an examination of the intensity of backscattered light,it was revealed that there exists a linear relationship between temperature and asphaltene precipitation within a specific temperature *** this range,a decrease in temperature tends to accelerate asphaltene ***,the impacts of pressure and gas-oil ratio are more *** pressure depletion induces the asphaltenes to precipitate out of the solution,followed by the formation of flocs below the bubble *** addition,an increase in the gas-oil ratio causes a more severe asphaltene deposition,shifting the location of asphaltenes to deep well sections.

关键词： HTHP reservoir Asphaltene Aggregation Gas-oil ratio HTHP PVT cell Back-scattered light

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