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Evolution and generation mechanism of retained oil in lacustrine shales: A combined ReaxFF-MD and pyrolysis simulation perspective

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Petroleum Science 2025年第1期22卷 29-41页

作者： Biao Sun xiao-Ping liu Jie liu Tian liu Zu-xian Hua wen-Di Peng National Key Laboratory of Petroleum Resources and Engineering China University of Petroleum (Beijing) College of Geosciences China University of Petroleum (Beijing) International Petroleum Exploration and Production Corporation SINOPEC

To accurately investigate the evolution characteristics and generation mechanism of retained oil, the study analyzed organic-rich lacustrine shale samples from the Paleogene Kongdian Formation in Cangdong Sag, Bohai Bay Basin. This analysis involves Rock-Eval pyrolysis, pyrolysis simulation experiments,Gas Chromatograph Mass Spectrometer（GC-MS）, and reactive molecular dynamics simulations（Reax FF）. The results revealed the retained oil primarily consisted of n-alkanes with carbon numbers ranging from C14to C36. The generation of retained oil occurred through three stages. A slow growth stage of production rate was observed before reaching the peak of oil production in Stage I. Stage II involved a rapid increase in oil retention, with C12-C17and C24-C32serving as the primary components,increasing continuously during the pyrolysis process. The generation process involved the cleavage of weak bonds, including bridging bonds（hydroxyl, oxy, peroxy, imino, amino, and nitro）, ether bonds, and acid amides in the first stage（Ro= 0.50%-0.75%）. The carbon chains in aromatic ring structures with heteroatomic functional groups breaks in the second stage（Ro= 0.75%-1.20%）. In the third stage（Ro= 1.20%-2.50%）, the ring structures underwent ring-opening reactions to synthesize iso-short-chain olefins and radicals, while further breakdown of aliphatic chains occurred. By coupling pyrolysis simulation experiments and molecular simulation technology, the evolution characteristics and bond breaking mechanism of retained oil in three stages were revealed, providing a reference for the formation and evolution mechanism of retained oil.

关键词： Lacustrine shale Retained oiliness evolution Pyrolysis simulation experiments ReaxFF molecular dynamics Hydrocarbon generation evolution

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An improved method to evaluate trap depth from thermoluminescence

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Journal of Rare Earths 2025年第2期43卷 262-269页

作者： Shiyou Zhang Fangyi Zhao Shengqiang liu Zhen Song Quanlin liu The Beijing Municipal Key Laboratory of New Energy Materials and Technologies School of Materials Science and EngineeringUniversity of Science and Technology Beijing

Rare earth-doped inorganic compounds contribute mostly to the family of persistent luminescent materials due to the versatile energy levels of rare earth *** of the key research aims is to match the trap level stemming from the doped rare earth ion or intrinsic defects to the electronic structure of the host,and therefore thermoluminescence measurement becomes a radical technology in studying trap depth,which is one of the significant parameters that determine the properties of persistent luminescence and photostimulated ***,the results of trap depth obtained by different thermoluminescence methods are quite different so that they are not ***,we analyzed different thermoluminescence methods,selected and improved the traditional peak position method of Tm/500 to be E=（-0.94Inβ+30.09）*** the experimental heating rate（β） is needed additionally,but the accuracy is improved greatly in most *** convenient and accurate method will accelerate the discovery of novel rare earth-doped materials.

关键词： Persistent luminescence Photostimulated luminescence Rare earths Thermoluminescence Trap depth

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Boosting cationic and anionic redox activity of Li-rich layered oxide cathodes via Li/Ni disordered regulation

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Journal of Energy Chemistry 2025年第1期100卷 533-543页

作者： Zewen liu Zhen wu Hao wang xudong Zhang Yuanzhen Chen Yongning liu Shengwu Guo Shenghua Chen Yanli Nan Yan liu State Key Laboratory for Mechanical Behavior of Materials Xi’an Jiaotong UniversityXi’an 710049ShaanxiChina School of Materials Science and Engineering Xi’an University of Architecture and TechnologyXi’an 710055ShaanxiChina Hefei Advanced Computing Center Operation Management Corp Ltd Hefei 230088AnhuiChina Network Information Center Xi’an Jiaotong UniversityXi’an 710049ShaanxiChina

Lithium-rich layered oxides (LLOs) are increasingly recognized as promising cathode materials for nextgeneration high-energy-density lithium-ion batteries (LIBs).However,they suffer from voltage decay and low initial Coulombic efficiency (ICE) due to severe structural degradation caused by irreversible O ***,we introduce a three-in-one strategy of increasing Ni and Mn content,along with Li/Ni disordering and TM–O covalency regulation to boost cationic and anionic redox activity simultaneously and thus enhance the electrochemical activity of *** target material,Li_(1.2)Ni_(0.168)Mn_(0.558)Co_(0.074)O_(2)(L1),exhibits an improved ICE of 87.2%and specific capacity of 293.2 mA h g^(-1)and minimal voltage decay of less than 0.53 m V cycle-1over 300 cycles at 1C,compared to Li_(1.2)Ni_(0.13)Mn_(0.54)Co_(0.13)O_(2)(Ls)(274.4 mA h g^(-1)for initial capacity,73.8%for ICE and voltage decay of 0.84 mV/cycle over 300 cycles at 1C).Theoretical calculations reveal that the density of states (DOS) area near the Fermi energy level for L1 is larger than that of Ls,indicating higher anionic and cationic redox reactivity than ***,L1 exhibits increased O-vacancy formation energy due to higher Li/Ni disordering of 4.76%(quantified by x-ray diffraction Rietveld refinement) and enhanced TM–O covalency,making lattice O release more difficult and thus improving electrochemical *** increased Li/Ni disordering also leads to more Ni^(2+)presence in the Li layer,which acts as a pillar during Li+de-embedding,improving structural *** research not only presents a viable approach to designing low-Co LLOs with enhanced capacity and ICE but also contributes significantly to the fundamental understanding of structural regulation in high-performance LIB cathodes.

关键词： Low-Co Li-rich layered oxides Li/Ni disordering TM-O covalency Cationic and anionic redox activity

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Effect of lysozyme combined with hydrothermal pretreatment on excess sludge and anaerobic digestion

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Journal of Environmental Sciences 2025年第1期147卷 36-49页

作者： xiuqin Cao Songyue Li Chaolei liu School of Environment and Energy Engineering Beijing University of Civil Engineering and ArchitectureBeijing 100044China Key Laboratory of Urban Storm water System and water Environment(Ministry of Education) Beijing University of Civil Engineering and ArchitectureBeijing 100044China

Anaerobic digestion(AD)is widely employed for sludge stabilization and waste ***,the slow hydrolysis process hinders methane production and leads to prolonged sludge *** this study,an efficient and eco-friendly lysozyme pre-treatment method was utilized to address these *** optimizing lysozyme dosage,hydrolysis and cell lysis were ***,lysozyme combined with hydrothermal pretreatment enhanced overall *** indicate that:(1)when lysozyme dosage reached 90 mg/g TS after 240 min of pretreatment,SCOD,soluble polysaccharides,and protein content reached their maxima at 855.00,44.09,and 204.86 mg/L,*** represented an increase of 85.87%,365.58%,and 259.21%compared to the untreated *** fluorescence spectroscopy revealed the highest fluorescence intensity in the IV region(soluble microbial product),promoting microbial metabolic activity.(2)Lysozyme combined with hydrothermal pretreatment significantly increased SCOD,soluble proteins,and polysaccharide release from sludge,reducing SCOD release *** experiments identified Group 3 as the most effective for SCOD and soluble polysaccharide release,while Group 9 released the most soluble *** significance order of factors influencing SCOD,soluble proteins,and polysaccharide release is hydrothermal temperature>hydrothermal time>enzymatic digestion time.(3)The lysozyme-assisted hydrothermal pretreatment group exhibited the fastest release and the highest SCOD concentration of 8,135.00 mg/L during anaerobic *** SCOD consumption and cumulative gas production increased by 95.89%and 130.58%,respectively,compared to the control group,allowing gas production to conclude 3 days earlier.

关键词： Excess sludge Lysozyme Hydrothermal pre-treatment Anaerobic digestion Gas production

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Compensation for Heterogeneous Unknowns and Performance-Prescribed Consensus

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IEEE/CAA Journal of Automatica Sinica 2025年第1期12卷 173-182页

作者： Linzhen Yu Yungang liu the School of Control Science and Engineering Shandong University

In this paper, the multi-agent systems(MASs) typically with heterogeneous unknown nonlinearities and nonidentical unknown control coefficients are studied. Although the model information of MASs is coarse, the leader-following consensus is still pursued, with a prescribed performance and zero consensus errors. Leveraging a powerful funnel control strategy, a fully distributed and completely relative-state-dependent protocol is designed. Distinctively, the time-varying function characterizing the performance boundary is introduced, not only to construct the funnel gains but also as an indispensable part of the protocol,enhancing the control ability and enabling the consensus errors to converge to zero(rather than a residual set). Remark that when control directions are unknown, coexisting with inherent system nonlinearities, it is essential to incorporate an additional compensation mechanism while imposing a hierarchical structure of communication topology for the control design and analysis. Simulation examples are given to illustrate the effectiveness of the theoretical results.

关键词： Fully distributed protocol funnel control nonidentical unknown control directions performance-prescribed consensus unknown heterogeneous nonlinearities

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Uncovering fantastic synergistic lithium adsorption with manganese-titanium based composite nanospheres:Mild synthesis and molecular dynamics simulation insights

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Journal of Energy Chemistry 2025年第2期101卷 52-67页

作者： Yameng wang Zi-Yu liu Yubei Su Yu liu Aoqun liu xiaoye Zhang Yugang Huang Liyun Zhang Haisheng Chen wancheng Zhu Department of Chemical Engineering Qufu Normal University Institute of Engineering Thermophysics Chinese Academy of Sciences State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical Technology

In light of the burgeoning energy technology sector and the ever-growing demand for lithium across diverse industrial domains,conventional lithium extraction methods have been proven inadequate due to their limited production capacity and high operational *** work introduces a novel approach to the manganese-titanium based composite HMTO（Mn:Ti=1:4） lithium ion-sieve（LIS） nanospheres,employing lithium acetate dihydrate,manganese carbonate and titanium dioxide P25 as the primary *** nanospheres exhibit relatively uniform spherical morphology,narrow size distribution,small average particle size（ca.55 nm）,large specific surface area(43.58 m2g-1) and high surface O2-content（59.01%）.when utilized as the adsorbents for Li+ions,the HMTO（Mn:Ti=1:4） LIS demonstrates a fast adsorption rate,approaching equilibrium within 6.0 h with an equilibrium adsorption capacity（qe）of 79.5 mg g-1and a maximum adsorption capacity（qm） of 87.26 mg g-1(initial concentration CO:1.8 g L-1).In addition,the HMTO（Mn:Ti=1:4） also delivers a high lithium extraction from the simulated high magnesium-lithium molar ratio salt lake brine（Mg:Li=103）,achieving a qeof 33.85 mg g-1along with a remarkable selectivity(αMgLi=2192.76).Particularly,the HMTO（Mn:Ti=1:4） LIS showcases a satisfactory recycling adsorption *** adsorption capacity remains at a high level,even that determined after the 5th cycle(55.45 mg g-1) surpasses that of the most recently reported ***,the fantastic synergistic lithium adsorption mechanism is deliberately uncovered by leveraging the ion exchange principles and molecular dynamics（MD） simulations.

关键词： Adsorption performance Ion exchange Lithium ion-sieves Manganese titanium composite Salt lake brine lithium extraction

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骨水泥成型术治疗脊柱外转移性骨痛

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国际医学放射学杂志 2014年第3期 298-298页

作者： G.Sun P.Jin x.w.liu M.Li L.Li 唐光健 Department of Medical Imaging Jinan Military General Hospital

摘要目的阐明脊柱外疼痛性骨转移病人骨水泥治疗的作用。方法 51例接受CT或透视引导下骨水泥成型术的病人被纳入研究,共65处病变,病变部位包括髂骨、坐骨、耻

关键词：骨水泥丙烯酸脂粘固剂成型术脊柱

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Tumor acidic microenvironment activatable DNA nanostructure for precise cancer cell targeting and inhibition

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Chinese Chemical Letters 2025年第1期36卷 415-419页

作者： Yanfei liu Yaqin Hu Yifu Tan Qiwen Chen Zhenbao liu xiangya School of Pharmaceutical Sciences Central South UniversityChangsha 410013China Department of Pharmaceutical Engineering College of Chemistry and Chemical EngineeringCentral South UniversityChangsha 410083China Molecular Imaging Research Center of Central South University Changsha 410008China

Precise tumor targeting and therapy is a major trend in cancer ***,we designed a tumor acidic microenvironment activatable drug loaded DNA nanostructure,in which,we made a clever use of the sequences of AS1411 and i-motif,which can partially hybridize,and designed a simple while robust DNA D-strand nanostructure,in which,i-motif sequence was designed to regulate the binding ability of the AS1411 aptamer to target *** the normal physiological environment,i-motif inhibits the targeting ability of *** the acidic tumor microenvironment,i-motif forms a quadruplex conformation and dissociates from AS1411,restoring the targeting ability of *** when acidic condition and tumor cell receptor are present,this nanostructure can be internalized by the tumor ***,the structure change of this nanostructure can realize the release of loaded *** drug loaded A-I-Duplex DNA structure showed cancer cell and spheroid targeting and inhibition ability,which is promising in the clinical cancer therapy.

关键词： Aptamer i-motif DNA nanostructure Logic gate Drug delivery system

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Research progress of catalysts for direct coal liquefaction

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Journal of Energy Chemistry 2025年第1期100卷 481-497页

作者： wei Song Penggao liu xinyue Chen Ting wang Chunrong He Rui Hao Kaiyu liu State Key Laboratory of Chemistry and Utilization of Carbon Based Energy Resources College of ChemistryXinjiang UniversityUrumqi 830017XinjiangChina College of Chemistry and Chemical Engineering Henan Polytechnic UniversityJiaozuo 454003HenanChina Hunan Provincial Key Laboratory of Chemical Power Sources College of Chemistry and Chemical EngineeringCentral South UniversityChangsha 410083HunanChina

Coal direct liquefaction technology is a crucial contemporary coal chemical technology for efficient and clean use of coal resources. The development of direct coal liquefaction technology and the promotion of alternative energy sources are important measures to guarantee energy security and economic security. However, several challenges need to be addressed, including low conversion rate, inadequate oil yield, significant coking, demanding reaction conditions, and high energy consumption. Extensive research has been conducted on these issues, but further exploration is required in certain aspects such as pyrolysis of macromolecules during the liquefaction process, hydrogen activation, catalysts' performance and stability, solvent hydrogenation, as well as interactions between free radicals to understand their mechanisms better. This paper presents a comprehensive analysis of the design strategy for efficient catalysts in coal liquefaction, encompassing the mechanism of coal liquefaction, catalyst construction,and enhancement of catalytic conversion efficiency. It serves as a comprehensive guide for further research endeavors. Firstly, it systematically summarizes the conversion mechanism of direct coal liquefaction, provides detailed descriptions of various catalyst design strategies, and especially outlines the catalytic mechanism. Furthermore, it addresses the challenges and prospects associated with constructing efficient catalysts for direct coal liquefaction based on an understanding of their action mechanisms.

关键词： Direct coal liquefaction Catalysts Mechanismof action Solvent hydrogenation

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Insight into catalytic performance and reaction mechanism for toluene total oxidation over Cu-Ce supported catalyst

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Journal of Environmental Sciences 2025年第3期149卷 476-487页

作者： xuan Liang Jin Zhang Juntai Tian Zenghua xie Yue liu Peng liu Daiqi Ye School of Environment and Energy South China University of TechnologyGuangzhou 510006China National Engineering Laboratory for VOCs Pollution Control Technology and Equipment Guangzhou 510006China Guangdong Provincial Key Laboratory of Atmospheric Environment and Pollution Control South China University of TechnologyGuangzhou 510006China Guangdong Provincial Engineering and Technology Research Centre for Environmental Risk Prevention and Emergency Disposal South China University of TechnologyGuangzhou 510006China

Herein,three supported catalysts,CuO/Al_(2)O_(3),CeO_(2)/Al_(2)O_(3),and CuO-CeO_(2)/Al_(2)O_(3),were synthesized by the convenient impregnation method to reveal the effect of CeO_(2)addition on catalytic performance and reaction mechanism for toluene *** with CuO/Al_(2)O_(3),the T_(50)and T_(90)(the temperatures at 50%and 90%toluene conversion,respectively)of CuO-CeO_(2)/Al_(2)O_(3)were reduced by 33 and 39°C,respectively.N_(2)adsorptiondesorption experiment,xRD,SEM,EDS mapping,Raman,EPR,H_(2)-TPR,O_(2)-TPD,xPS,NH_(3)-TPD,Toluene-TPD,and in-situ DRIFTS were conducted to characterize these *** excellent catalytic performance of CuO-CeO_(2)/Al_(2)O_(3)could be attributed to its strong coppercerium interaction and high oxygen vacancies ***,in-situ DRIFTS proved that CuO-CeO_(2)/Al_(2)O_(3)promoted the conversion of toluene to benzoate and accelerated the deep degradation path of *** work provided valuable insights into the development of efficient and economical catalysts for volatile organic compounds.

关键词： Cu-Ce supported catalyst Copper-cerium interaction Oxygen vacancies Toluene oxidation Reaction mechanism

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