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Analysis of imbibition of n-alkanes in kerogen slits by molecular dynamics simulation for characterization of shale oil rocks

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Petroleum Science 2022年第3期19卷 1236-1249页

作者： Qian Sang Xin-Yi Zhao Hui-Min Liu ming-Zhe Dong Key Laboratory of Unconventional Oil&Gas Development(China University of Petroleum(East China)) Ministry of EducationQingdao266580ShandongChina School of Petroleum Engineering China University of Petroleum(East China)Qingdao266580ShandongChina Management Center of Oil&Gas Exploration of Shengli Oilfield Branch Company SINOPECDongying257001ShandongChina Department of Chemical and Petroleum Engineering University of CalgaryCalgaryABCanadaT2N 1N4

Shale oil formations contain both inorganic and organic media.The organic matter holds both free oil in the pores and dissolved oil within the kerogen molecules.The free oil flow in organic pores and the dissolved oil diffusion in kerogen molecules are coupled together.The molecular flow of free n-alkanes is an important process of shale oil accumulation and production.To study the dynamics of imbibition process of n-alkane molecules into kerogen slits,molecular dynamics(MD)simulations are conducted.Effects of slit width,temperature,and n-alkane types on the penetration speed,dynamic contact angle,and molecular conformations were analyzed.Results showed that molecular transportation of n-alkanes is dominated by molecular structure and molecular motion at this scale.The space-confinement conformational changes of molecules slow down the filling speeds in the narrow slits.The n-alkane molecules with long carbon chains require more time to undergo conformational changes.The high content of short-chain alkanes and high temperature facilitate the flow of alkane mixtures in kerogen slits.Results obtained from this study are useful for understanding the underlying nanoscale flow mechanism in shale formations.

关键词： Molecular flow Imbibition n-Alkane Kerogen slit Molecular dynamics simulation

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Effects of Total Saponins from Dioscorea Nipponica Makino on Monosodium Urate-Induced M1-Polarized Macrophages through Arachidonic Acid Signaling Pathway:An in vitro Study

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Chinese Journal of Integrative Medicine 2023年第1期29卷 44-51页

作者： ZHOU qi SUN hui-juan liu Shu-min Research Institute of Chinese Medicine Heilongjiang University of Chinese MedicineHarbin150040China Graduate School Heilongjiang University of Chinese MedicineHarbin150040China Technological Innovation Team of Basic Theory Study Research of Institution of Higher Education in Heilongjiang Province Heilongjiang University of Chinese MedicineHarbin150040China

Objective To investigate and reveal the underlying mechanism of the effect of total saponins from Dioscoreae nipponica Makino(TSDN)on the arachidonic acid pathway in monosodium urate(MSU)crystal-induced M1-polarized macrophages.Methods M1 polarization of RAW264.7 cells were induced by 1µg/mL lipopolysaccharide(LPS).The methylthiazolyldiphenyl-tetrazolium bromide method was then used to screen the concentration of TSDN.MSU(500µg/mL)was used to induce the gouty arthritis model.Afterwards,10µg/L TSDN and 8µmol/L celecoxib,which was used as a positive control,were added to the above LPS and MSU-induced cells for 24 h.The mRNA and protein expressions of cyclooxygenase(COX)2,5-lipoxygenase(5-LOX),microsomal prostaglandin E synthase derived eicosanoids(mPGES)-1,leukotriene B(LTB)4,cytochrome P450(CYP)4A,and prostaglandin E_(2)(PGE_(2))were tested by real-time polymerase chain reaction and Western blotting,respectively.The enzyme-linked immunosorbent assay was used to test the contents of M1 markers,including inducible nitric oxid synthase(NOS)2,CD80,and CD86.Results TSDN inhibited the proliferation of M1 macrophages and decreased both the mRNA and protein expressions of COX2,5-LOX,CYP4A,LTB4,and PGE_(2)(P<0.01)while increased the mRNA and protein expression of mPGES-1(P<0.05 or P<0.01).TSDN could also significantly decrease the contents of NOS2,CD80,and CD86(P<0.01).Conclusion TSDN has an anti-inflammation effect on gouty arthritis in an in vitro model by regulating arachidonic acid signaling pathway.

关键词： gouty arthritis Dioscorea nipponica Makino arachidonic acid signaling pathway M1/M2 polarization

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Repelling effects of Mg on diffusion of He atoms towards surface in SiC: Irradiation and annealing experiments combined with first-principles calculations

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Journal of Advanced Ceramics 2023年第12期12卷 2284-2299页

作者： min liu Qiqi Li Jun hui Yongfeng Yan Renduo liu Biao Wang Sino-French Institute of Nuclear Engineering and Technology Sun Yat-sen UniversityZhuhai 519082China School of Materials Science and Engineering Dongguan University of TechnologyDongguan 523000China Shanghai Institute of Applied Physics Chinese Academy of SciencesShanghai 201800China

In this study,the effects of Mg on the formation of He bubbles and diffusion behavior of He atoms in cubic silicon carbide(3C–SiC)were investigated by irradiation and annealing experiments as well as first-principles calculations.TEM results indicated that two damage bands were formed in He&Mg irradiated SiC.During annealing,Mg could prevent He atoms from diffusing to the surface,resulting in the formation of the He bubbles in the deeper areas far from Mg-implanted regions,which is helpful in avoiding surface blisters.First-principles calculations were then performed to explore the effects of Mg on the He behavior in SiC.The solution energy,binding energy charge density,bond length,and crystal orbital Hamiltonian population of these elements were calculated to identify their states.The results suggested that the binding capacity between He and Mg was weak,and Mg could increase the diffusion energy barrier of He.Ab initio molecular dynamics(AIMD)simulation showed that Mg could make He in a high-energy unstable state,and force He atom to move toward the vacancy away from Mg,which explains the experimental results.

关键词： SiC irradiation He bubbles Mg ab initio molecular dynamics(AIMD)

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Effect of scandium and zirconium alloying on microstructure and gaseous hydrogen storage properties of YFe_(3)

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Journal of Rare Earths 2022年第3期40卷 467-472,I0004页

作者： Zhikun Fang hui Wang Jiangwen liu liuzhang Ouyang min Zhu Key Laboratory of Advanced Energy Storage Materials of Guangdong Province School of Materials Science and EngineeringSouth China University of TechnologyGuangzhou 510641China

RM_(3) compounds(R=rare earth metals,M=transition metals)have rarely been studied for gaseous hydrogen storage applications because of unfavorable thermodynamics.In this work,the hydrogen storage properties of a single-phase YFe_(3)alloy were improved by non-stoichiometric composition and alloying with Sc and Zr.Only the Y_(1.1-y)Sc_(y)Fe_(3)(y=0.22,0.33)alloys consist of a single rhombohedral phase.The Sc substitution for Y leads to the reduction in the unit cell volume of the YFe_(3)phase,and thus significantly increases the dehydriding equilibrium pressure and decreases the dehydrogenation temperature.The alloy Y_(0.77)Sc_(0.33)Fe_(3)delivers a decomposition enthalpy change of 33.54 kJ/mol and a lowest dehydrogenation temperature of 135℃,in comparison with 38.99 kJ/mol and 165℃ for the alloy Y_(1.1)Fe_(3).The Zr substitution causes a similar thermodynamic destabilization effect,but the composition and microstructure of Y-Zr-Fe alloys need to be further optimized.

关键词： Hydrogen storage alloys YFe_(3) Alloying Rare earths Thermodynamic

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Diagnosis of erythropoietic protoporphyria with severe liver injury: A case report

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World Journal of Gastroenterology 2019年第7期25卷 880-887页

作者： Hui-Min Liu Guo-Hong Deng Qing Mao Xiao-Hong Wang Department of Infectious Diseases Southwest Hospital Third Military Medical University (Army Medical University)

BACKGROUND Porphyria is a rare disease with complex classification. Erythropoietic protoporphyria(EPP) is an autosomal recessively inherited disease, and most are caused by mutations in the FECH gene. EPP combined with liver injury is even rarer.CASE SUMMARY This paper reports a case of EPP which was admitted to the hospital with abnormal liver function and diagnosed by repeated questioning of medical history, screening of common causes of severe liver injury, and second generation sequencing of the whole exon genome. We also summarize the clinical characteristics of EPP with liver injury, and put forward some suggestions on EPP to provide a reference for the diagnosis of such rare disease.CONCLUSION A new mutation locus(c.32_35 dupCCCT) which may be related to the disease was found by detecting the FECH gene in the pedigree of this case.

关键词： Erythropoietic protoporphyria FECH gene Severe liver injury Diagnosis Case report

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Design and Synthesis of Al_(7)Ni_(2) Heterometallic Clusters Based on Metal Substitution and Ligands Protection Strategies

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Chinese Journal of Chemistry 2023年第5期41卷 521-526页

作者： Ya-Jie liu Li-min Cui Wei-hui Fang Jian Zhang State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhouFujian 350002China University of Chinese Academy of Sciences Beijing 100049China

The synthesis of heterometallic aluminum-based materials is challenging yet attractive,due to their potential applications in optics,catalysis,magnetism and semiconductor device.We have now successfully synthesized two Al,Niz heterometallic clusters bearing different peripheral alkoxide ligands through a heterometal substitution strategy.

关键词： Cluster compounds Heterometallic complexes Crystal engineering Catalytic properties Aluminum oxo cluster Aluminum

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Three-dimensional dynamics of a single bubble rising near a vertical wall:Paths and wakes

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Petroleum Science 2023年第3期20卷 1874-1884页

作者： Hong-jie Yan He-Yang Zhang hui-min Zhang Yi-Xiang Liao liu liu School of Energy Science and Engineering Central South UniversityChangsha410083PR China Institute of Fluid Dynamics Hemholtz-zentrum Dresden-RossendorfD-01328DresdenGermany

In order to clarify the migration mechanism and wake behavior of a single bubble rising near a vertical wall,three-dimensional direct numerical simulations are implemented based on the open-source soft-ware Basilisk and various types of migration paths like linear,zigzag and spiral are investigated.The volume of fluid(VOF)method is used to capture the bubble interface at a small scale,while the gas-liquid interface and high-velocity-gradient regions in the flow field are encrypted with the adaptive mesh refinement technology.The results show that the vertical wall has an obstructive effect on the diffusion of the vortex boundary layer on the surface of the bubble migrating in a straight line,and the resulting reaction force tends to push the bubbles away from the wall surface.For the zigzag or spiral movement of a bubble in the x-y plane,the perpendicular wall is an unstable factor,but on the contrary,the motion in the z-y plane is stabilized.

关键词： Bubble Wall effect Trajectory Wake structure VOF Basilisk

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Effects of impurity elements on SiC grain boundary stability and corrosion

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Nuclear Science and Techniques 2021年第11期32卷 77-95页

作者： Jun hui Bao-Liang Zhang Tao liu min liu Wen-Guan liu Sino-French Institute of Nuclear Engineering and Technology Sun Yat-Sen UniversityZhuhai 519082China China Institute of Atomic Energy Beijing 102413China

Grain boundaries(GBs)have critical influences on the stability and properties of various materials.In this study,first-principles calculations were performed to determine the effects of four metallic impurities(Ni,Al,Bi,and Pb)and three nonmetallic impurities(H,O,and N)on the GBs of silicon carbide(SiC),using the ∑5(210)GBs as models.The GB energy and segregation energy(SE)were calculated to identify the effects of impurities on the GB stability.Electronic interactions considerably influenced the bonding effects of SiC.The formation of weak bonds resulted in the corrosion and embrittlement of GBs.The co-segregation of Bi,Pb,and O was also investigated in detail.

关键词： SiC First-principles calculation Grain boundary Impurity atom Co-segregation

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Investigating microscopic seepage characteristics and fracture effectiveness of tight sandstones:a digital core approach

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Petroleum Science 2021年第1期18卷 173-182页

作者： Jing Li Xiao-Rong Li ming-Shui Song Hui-Min Liu Yong-Cun Feng Chen liu College of Pipeline and Civil Engineering China University of Petroleum(East China)Qingdao 266580ShandongChina College of Safety and Ocean Engineering China University of Petroleum(Beijing)Bejing 102220China Sinopec Shengli Oilfield Company Dongying 257000ShandongChina College of Petroleum Engineering China University of Petroleum(Beijing)Bejing 102220China

Microscopic seepage characteristics are critical for the evaluation of tight sandstone reservoirs.In this study,a digital core approach integrating microscopic seepage simulation and CT scanning was developed to characterize microscopic seepage and fracture effectiveness(the ratio of micro-fractures that contributes to fluid flow)of tight sandstones.Numerical simulations were carried out for characterizations of tight sandstones.The results show that the axial permeability of the investigated cylindrical tight sandstone from Junggar Basin in China is 0.460μm~2,while the radial permeability is 0.3723μm~2,and the axial and radial effective fracture ratios are 0.4387 and 0.4806,respectively,indicating that cracks are not fully developed and the connectivity between micro-cracks is poor.Directional permeability that is difficult to measure by laboratory experiments can be obtained readily using the proposed method in this paper.The results provide important information for improving the exploration and development of tight sandstone reservoirs.

关键词： Tight sandstone Digital core approach CT scanning Microscopic seepage characteristics Fracture effectiveness

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A novel aged mouse model of recurrent intracerebral hemorrhage in the bilateral striatum

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Neural Regeneration Research 2023年第2期18卷 344-349页

作者： Li-min Wang Zhi-Hua liu Hong-Lei Ren Xue-Mei Chen Jun-min Wang hui-min Cai Li-Ping Wei hui-Hong Tian Jian Wang Li-Juan Wang The Second School of Clinical Medicine Southern Medical UniversityGuangzhouGuangdong ProvinceChina Department of Neurology Guangdong Provincial People’s HospitalGuangdong Academy of Medical SciencesGuangdong Neuroscience InstituteGuangzhouGuangdong ProvinceChina School of Medicine South China University of TechnologyGuangzhouGuangdong ProvinceChina Department of Neurology Tianjin Neurological InstituteTianjin Medical University General HospitalTianjinChina Department of Anatomy School of Basic Medical SciencesZhengzhou UniversityZhengzhouHenan ProvinceChina

The current animal models of stroke primarily model a single intracerebral hemorrhage(ICH)attack,and there is a lack of a reliable model of recurrent ICH.In this study,we established 16-month-old C57 B L/6 male mouse models of ICH by injecting collagenaseⅦ-S into the left striatum.Twenty-one days later,we injected collagenaseⅦ-S into the right striatum to simulate recurrent ICH.Our results showed that mice subjected to bilateral striatal hemorrhage had poorer neurological function at the early stage of hemorrhage,delayed recovery in locomotor function,motor coordination,and movement speed,and more obvious emotional and cognitive dysfunction than mice subjected to unilate ral striatal hemorrhage.These findings indicate that mouse models of bilateral striatal hemorrhage can well simulate clinically common recurrent ICH.These models should be used as a novel tool for investigating the pathogenesis and treatment targets of recurrent ICH.

关键词： animal model cognition impairment depression-like behavior dopaminergic neurons emotion intracerebral hemorrhage motor neurologic function recurrent intracerebral hemorrhage

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