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Molecular insights into oil detachment from hydrophobic quartz surfaces in clay-hosted nanopores during steam-surfactant co-injection

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Petroleum Science 2024年第4期21卷 2457-2468页

作者： Ben-Jie-Ming Liu Xuan-Tong Lei Mohammadali Ahmadi Zhangxin Chen Department of chemical and Petroleum Engineering University of Calgary Eastern institute of technology

Thermal recovery techniques for producing oil sands have substantial environmental impacts. Surfactants can efficiently improve thermal bitumen recovery and reduce the required amount of steam. Such a technique requires solid knowledge about the interaction mechanism between surfactants, bitumen,water, and rock at the nanoscale level. In particular, oil sands ores have extremely complex mineralogy as they contain many clay minerals(montmorillonite, illite, kaolinite). In this study, molecular dynamics simulation is carried out to elucidate the unclear mechanisms of clay minerals contributing to the bitumen recovery under a steam-anionic surfactant co-injection process. We found that the clay content significantly influenced an oil detachment process from hydrophobic quartz surfaces. Results reveal that the presence of montmorillonite, illite, and the siloxane surface of kaolinite in nanopores can enhance the oil detachment process from the hydrophobic surfaces because surfactant molecules have a stronger tendency to interact with bitumen and quartz. Conversely, the gibbsite surfaces of kaolinite curb the oil detachment process. Through interaction energy analysis, the siloxane surfaces of kaolinite result in the most straightforward oil detachment process. In addition, we found that the clay type presented in nanopores affected the wettability of the quartz surfaces. The quartz surfaces associated with the gibbsite surfaces of kaolinite show the strongest hydrophilicity. By comparing previous experimental findings with the results of molecular dynamics(MD) simulations, we observed consistent wetting characteristics. This alignment serves to validate the reliability of the simulation outcomes. The outcome of this paper makes up for the lack of knowledge of a surfactant-assisted bitumen recovery process and provides insights for further in-situ bitumen production engineering designs.

关键词： Clay minerals Bitumen Contact angle Interaction energy Surfactant Molecular dynamics

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Time-dependent model for two-phase flow in ultra-high water-cut reservoirs: Time-varying permeability and relative permeability

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Petroleum Science 2024年第4期21卷 2536-2553页

作者： Shao-Chun Wang Na Zhang Zhi-Hao Tang Xue-Fei Zou Qian Sun Wei Liu College of Energy Resources Chengdu University of Technology College of Petroleum Engineering Shandong Institute of Petroleum and Chemical Technology

For the ultra-high water-cut reservoirs, after long-term water injection exploitation, the physical properties of the reservoir change and the heterogeneity of the reservoir becomes increasingly severe, which further aggravates the spatial difference of the flow field. In this study, the displacement experiments were employed to investigate the variations in core permeability, porosity, and relative permeability after a large amount of water injection. A relative permeability endpoint model was proposed by utilizing the alternating conditional expectation(ACE) transformation to describe the variation in relative permeability based on the experimental data. Based on the time dependent models for permeability and relative permeability, the traditional oil-water two-phase model was improved and discretized using the mimetic finite difference method(MFD). The two cases were launched to confirm the validation of the proposed model. The impact of time-varying physical features on reservoir production performance was studied in a real water flooding reservoir. The experimental results indicate that the overall relative permeability curve shifts to the right as water injection increases. This shift corresponds to a transition towards a more hydrophilic wettability and a decrease in residual oil saturation. The endpoint model demonstrates excellent accuracy and can be applied to time-varying simulations of reservoir physics. The impact of variations in permeability and relative permeability on the reservoir production performance yields two distinct outcomes. The time-varying permeability of the reservoir results in intensified water channeling and poor development effects. On the other hand, the time-varying relative permeability enhances the oil phase seepage capacity, facilitating oil displacement. The comprehensive time-varying behavior is the result of the combined influence of these two parameters, which closely resemble the actual conditions observed in oil field expl

关键词： Mimetic finite difference Water flooding reservoir Time-varying physical properties Numerical simulation

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Development of lithium-free P2-type high-sodium content cathode materials with enhanced cycle and air stability for sodium-ion batteries

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Rare Metals 2024年第1期43卷 113-123页

作者： Jin-Lv Tian Lin-Rong Wu Hai-Jun Zhao Shou-Dong Xu Liang Chen Ding Zhang Xiao-Chuan Duan College of chemical Engineering and technology Taiyuan University of TechnologyTaiyuan 030024China College of Chemistry Taiyuan University of TechnologyTaiyuan 030024China School of chemical Engineering and Pharmacy Wuhan Institute of TechnologyWuhan 430205China

The effect of partial substitution of Mg for Ni on a high-sodium and lithium-free layered P2-type Na_(45/54)Mg_(6)/_(54)Ni_(12/54)Mn_(34/54)O_(2) cathode with high initial Coulombic efficiency and excellent cyclic stability has been investigated in this *** on the crystal structural analysis,the Mg doping can retain the P2 structure up to 4.3 V,thus restraining the detrimental phase transformation of P2-02during the Na-ion intercalation/deintercalation ***,the obtained Mg-doped P2-type cathode exhibits a reversible specific capacity of 109 mAh·g^(-1) at 0.1C between 2.0 and 4.3 V and a retention rate of 81.5% after 200cycles at *** addition,the full cell consisting of Mg-doped P2-type cathode and hard carbon anode shows a capacity retention rate of 85.6% after 100 *** study provides new insight into the development of durable cathode materials for sodium-ion batteries.

关键词： Sodium-ion batteries Cathode material High sodium content Air stability

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Promoting electrocatalytic nitrogen reduction to ammonia via dopant boron on two-dimensional materials

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Rare Metals 2024年第10期43卷 5117-5125页

作者： Ya-Hui Cui Wen-Cheng Ouyang Ai-Jun Gao Chang-Yuan Yu Li-Peng Zhang State Key Laboratory of Organic-Inorganic Composites College of Chemical EngineeringBeijing University of Chemical Technology College of Materials Science and Engineering Beijing University of Chemical Technology College of Life Science and technology Beijing University of Chemical Technology

Electrocatalytic nitrogen reduction reaction(NRR) is a key process for producing energy efficient and environment friendly ammonia. Boron-doped two-dimensional materials are highly promising as NRR ***, the interaction between doped boron and matrix materials on NRR catalytic performance is still unclear,which is limiting the development of catalysts containing boron for NRR. Here, NRR on different boron-doped twodimensional(2D) materials was explored by first principle theory. It is found that adsorption energy of intermediate*NNH(E*NNH) can be used as a descriptor to characterize the catalytic activity for NRR. Boron-adsorbed black phosphorus(B-BP) is demonstrated showing excellent NRR catalytic activity and suppressing hydrogen evolution reaction. It is disclosed that the excellent catalytic performance of boron-doped structures comes from a proper quantitatively electron transfer(0.8e) between nitrogen in*NNH and the active site boron atom. This work not only established a descriptor for NRR catalytic activity on B-doped 2D materials, but also screened out a potential NRR catalyst. More importantly, the intrinsic reason and mechanism of high catalytic activity of boron-doped structures were proposed. This work provides a design principle for exploring high-performance NRR electrocatalysts containing boron.

关键词： Boron-doped two-dimensional materials Density functional theory Descriptor Electrocatalytic nitrogen reduction reaction

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Thickening progression mechanism of silica fume-oil well cement composite system at high temperatures

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Petroleum Science 2024年第4期21卷 2793-2805页

作者： Hang Zhang Miao-Miao Hu Peng-Peng Li Guo-Qing Liu Qing-Lu Chang Jie Cao Ming Liu Wen-Hua Xu Xiu-Jian Xia Jin-Tang Guo School of chemical Engineering and technology Tianjin University Zhejiang institute of Tianjin university Haihe Laboratory of Sustainable chemical Transformations CNPC Engineering technology R&D Company Limited

This work studied the thickening progression mechanism of the silica fume-oil well cement composite system at high temperatures(110-180.C) in order to provide a theoretical guidance for the rational application of silica fume in the cementing engineering. Results showed that silica fume seldom affected the thickening progression of oil well cement slurry at 110-120.C, but when temperature reached above130.C, it would aggravate the bulging degree of thickening curves and significantly extend the thickening time, meanwhile causing the abnormal “temperature-based thickening time reversal” and“dosage-based thickening time reversal” phenomena in the range of 130-160.C and 170-180.C respectively. At 130-160.C, the thickening time of oil well cement slurry was mainly associated with the generation rate of calcium hydroxide(CH) crystal. The introduced silica fume would be attracted to the cement minerals' surface that were hydrating to produce CH and agglomerate together to form an“adsorptive barrier” to hinder further hydration of the inner cement minerals. This “adsorptive barrier”effect strengthened with the rising temperature which extended the thickening time and caused the occurrence of the “temperature-based thickening time reversal” phenomenon. At 170-180.C, the pozzolanic activity of silica fume significantly enhanced and considerable amount of C-S-H was generated, thus the “temperature-based thickening time reversal” vanished and the “dosage-based thickening time reversal” was presented.

关键词： Silica fume Oil well cement Thickening time reversal Pozzolanic reaction Adsorptive barrier CH and C−S−H

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Thermal stable Pt clusters anchored by K/TiO_(2)—Al_(2)O_(3)for efficient cycloalkane dehydrogenation

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Chinese Journal of chemical Engineering 2024年第8期72卷 187-198页

作者： Zhendong Wang Bofeng Zhang Guozhu Liu Xiangwen Zhang Key Laboratory for Green chemical technology of the Ministry of Education School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China Zhejiang institute of Tianjin university Ningbo 315201China

Catalytic dehydrogenation of cycloalkanes is considered a valuable endothermic process for alleviating the thermal barrier issue of hypersonic ***,conventional Pt-based catalysts often face the severe problem of metal sintering under high-temperature ***,we develop an efficient K_(2)CO_(3)-modified Pt/TiO_(2)—Al_(2)O_(3)(K—Pt/TA)for cycloalkane *** optimized K—Pt/TA showed a high specific activity above 27.9 mol·mol^(-1)·s^(-1)(H_(2)/Pt),with toluene selectivity above 90.0%at 600℃with a high weight hourly space velocity of 266.4 h^(-1).The introduction of alkali metal ions could generate titanate layers after high-temperature hydrogen reduction treatment,which promotes the generation of oxygen vacancy defects to anchored Pt *** addition,the titanate layers could weaken the surface acidity of catalysts and inhibit side reactions,including pyrolysis,polymerization,and isomerization ***,this work provides a modification method to develop efficient and stable dehydrogenation catalysts under high-temperature conditions.

关键词： Cycloalkane dehydrogenation Pt clusters Oxygen vacancy defects Coking Stability Deactivation

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Enhancing alkyne semi-hydrogenation through engineering metal-support interactions of Pd on oxides

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Nano Research 2024年第5期17卷 3707-3713页

作者： Yuefeng Wu Xiaotong Lu Pengfei Cui Wenyu Jia Jun Zhou Yuan Wang Hussain Zahid Yuxin Wu Muhammad Umer Rafique Xiong Yin Baoshan Li Leyu Wang Guolei Xiang State Key Laboratory of chemical Resource Engineering Beijing University of Chemical TechnologyBeijing 100029China CAS Key Laboratory of Science and technology on Applied Catalysis Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China College of chemical Engineering Beijing University of Chemical TechnologyBeijing 100029China

Supported Pd catalysts show superior activities for olefin productions from alkynes through semi-hydrogenation reactions,but over-hydrogenation into alkanes highly decreases olefin *** phenylacetylene semi-hydrogenation as a model reaction,here we explore the optimization approaches toward better Pd catalysts for alkyne semi-hydrogenation through investigating support effect and metal-support *** results show that the states of Pd with supports can be tuned by varying oxide reducibility,loading ratios,and *** our system,0.06 wt.%Pd on rutile-TiO_(2) nanorods shows the highest activity owing to the synergistic effects of single-atoms and *** reducibility can change the filling degrees of Pd 4d orbitals through varying interfacial bonding strengths,which further affect catalytic activity and selectivity.

关键词： alkyne semi-hydrogenation support effect metal-support interaction Pd catalyst single-atom catalyst

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Multifunctional applications of gadolinium-doped cerium oxide(Ce1-xGdxO2-?) ceramics:A review

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Journal of Rare Earths 2024年第10期42卷 1817-1834页

作者： Subhadip Das Rakesh Bhaskar Kannan Badri Narayanan Department of Ceramic Engineering National Institute of Technology Rourkela School of chemical Engineering Yeungnam University

Cerium oxide（CeO2）,or ceria,and its doped derivatives have been extensively studied for several decades and are well-known oxides valued for their unique structural properties and wide range of *** materials play a crucial role in sustainable development within *** modification through de fect e ngineering of the highly stable cubic fluorite phase enhances the versatility of this doped ceria to a new *** the numerous dopants of the CeO2matrix,ceria doped with gadolinium（Gd）,known as Ce1-xGdxO2-?（CGO）,is gaining popularity due to its *** introduction of defect-induced vacancies in the oxygen sublattice（V_o） and a change in the average valence of cerium(Ce3+/Ce4+) are primarily responsible for the improved performance compared to pristine *** materials are currently undergoing intensive research for potential use as electrolytes in intermediate-temperature solid oxide fuel cells（IT-SOFCs） and dense oxygen-permeable membranes（OPMs）.Additionally,they are being commercially utilized for power generation and oxygen *** materials are also attracting significant attention in various fields such as optics,photocatalysis,electrostriction,spintronics,gas sensing,electrocatalysis,and biomedical *** review paper aims to compile the latest contributions to CGO materials and comprehensively cover their various application *** crystal structure,defect equilibrium in Gd3+-doped CeO2,the origin of multifunctionality,and the prospects of these materials are also exclusively discussed.

关键词： Biomedicine Gadolinium-doped CeO2 Gas sensors Photo/electrocatalysts Rare earths Spintronics

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Additives strategies to improving cycling stability of Li metal batteries by modifying electrode electrolyte interphases

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Progress in Natural Science:Materials International 2024年第2期34卷 338-344页

作者： Yuan Li Pengfei Huang Chunyu Cui Xiaoyuan Ma Li Chen Zekun Li Linhai Li Yuhong Tian School of Biological and chemical Engineering Guangxi University of Science and Technology School of College of Chemistry and chemical Engineering Hunan University Isky Future Energy institute

Li metal batteries（LMBs） have attracted much attention due to the ultra-high theoretical capacity of the Li metal anode（LMA）.However,the uncontrollable dendrites growth and low coulombic efficiency hinder their practical ***,we explore 3,5-difluoropyridine（2F-BD） as a novel electrolyte additive to enable highperformance *** 2F-BD additive participates in and modifies the solvation structure of Li ions by reducing the coordinated number of PF6-at the electrode surface,leading to the formation of a LiF and Li3N-rich solid electrolyte interphase（SEI）.The LiF component increases the robustness of SEI and suppresses the formation of Li dendrites,while the Li3N component facilitates the transportation and reaction kinetics of Li *** a result,the Li‖Li symmetric cell presents a stable cycling performance of up to 500 h at a current density of 1 mA *** coupling with LiFePO4cathode,the obtained full cell achieves high specific capacities of 106.06 mA h g-1and 84.98 mA h g-1at 2.55 mA cm-2and 5.10 mA cm-2,respectively,and maintains a high capacity retention of84.0% after 1000 cycles at 0.13 mA cm-2,with an average cycling CE of 99.58%.

关键词： Li metal batteries Li dendrites Electrolyte additive

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Anion exchange membranes with a semi-interpenetrating polymer network using 1,6-dibromohexane as bifunctional crosslinker

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Chinese Journal of chemical Engineering 2024年第8期72卷 199-208页

作者： Aijie Li Zhanliang Wang Zhihao Si Lu Lu Peipei Huang Jinhong Liu Songyuan Yao Peiyong Qin Xinmiao Zhang National Energy R&D Center for Biorefinery College of Life Science and TechnologyBeijing University of Chemical TechnologyBeijing 100029China Paris Curie Engineer School Beijing University of Chemical TechnologyBeijing 100029China Environmental Protection Research institute Beijing Research Institute of Chemical IndustryBeijing 100000China

An anion exchange membrane(AEM)is generally expected to possess high ion exchange capacity(IEC),low water uptake(WU),and high mechanical strength when applied to electrodialysis *** different types of AEMs,semi-interpenetrating polymer networks(SIPNs)have been suggested for their structural superiorities,i.e.,the tunable local density of ion exchange groups for IEC and the restrained leaching of hygroscopic groups by insolubility for ***,the conventional SIPN AEMs still struggle to balances IEC,WU,and mechanical strength simultaneously,due to the lack of the compact crosslinking *** this work,we proposed a novel SIPN structure of polyvinylidene difluoride/polyvinylimidazole/1,6-dibromohexane(PVDF/PVIm/DBH).On the one hand,DBH with two cationic groups of imidazole groups are introduced to enhance the ion conductivity,which is different from the conventional monofunctional modifier with only one cationic *** the other hand,DBH has the ability to bridge with PVIm,where the mechanical strength of the resulting AEM is increased by the increase of crosslinking *** show that a low WU of 38.1%to 62.6%,high IEC of 2.12—2.22 mmol·g^(-1),and excellent tensile strength of 3.54—12.35 MPa for PVDF/PVIm/DBH membrane are *** work opens a new avenue for achieving the high-quality AEMs.

关键词： Anion exchange membrane Polyvinylidene difluoride Electrodialysis Semi-interpenetrating polymer networks

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