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Theoretical Study on the Nitrogen-rich Derivatives Based on 1,2,4-Triazole and 1,2,3-Triazole Rings:an Extended Family of Power Performance Energetic Materials

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Chinese Journal of Structural Chemistry 2021年第9期40卷 1113-1121,1107页

作者： JIA Jing-Xian PANG Yu YANG Jing LI Min-Xian MENG Xiang-Jun GAO Xiao-Zhen LIU Li-Hua LRJ Meng-Na department of Chemistry Tangshan Normal CollegeTangshan 063000China Yangquan Municipal Key Laboratory of Quantum Manipulation Shanxi Institute of TechnologyYangquan 045000China

The geometric and electronic structures of the derivatives of 4-nitro-5-(5-nitroimino-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate(named A~J)are explored employing density functional theory(DFT)calculations at the B3LYP/6-311G^(**)level of *** on the optimized molecular structures,the heats of formation(HOF)are obtained,and the electronic properties,density and molecular sensitivity by characteristic heights(H_(50))are ***,the detonation performances(detonation velocity,detonation pressure)are estimated via Kamlet-Jacobs(K-J)*** B(H50=29.4 cm,ρ=1.91 g/cm^(3),Q=1563.04 cal/g,P=36.05 GPa,D=8.95 km/s)and H(H_(50)=31.9 cm,ρ=1.80 g/cm^(3),Q=1610.09 cal/g,P=37.31 GPa,D=9.12 km/s)have positive HOFs and remarkable insensitivity and good detonation performance,strongly suggesting them as the acceptable new-type *** initiating power surpasses conventional primary explosives,such as *** outstanding detonation power of compounds B and H contributes to its future prospects as a promising green primary explosive.

关键词： 4-nitro-5-(5-nitroimino-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate high energy density materials density functional theory explosive

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Molecular Design and Property Prediction of High Density 4-Nitro-5-(5-nitro-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate Derivatives as the Potential High Energy Explosives

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Chinese Journal of Structural Chemistry 2022年第2期41卷 123-131,I0011页

作者： YANG Jing PANG Yu LI Min-Xian YANG Ge-Fei JIA Jing-Xian MENG Xiang-Jun LIU Li-Hua YANG Xiao-Chun GAO Xiao-Zhen department of Chemistry Tangshan Normal CollegeTangshan 063000China School of Chemical Engineering and Light Industry Guangdong University of TechnologyGuangzhou 510006China Yangquan Municipal Key Laboratory of Quantum Manipulation Shanxi Institute of TechnologyYangquan 045000China

To search for potential energetic materials with large energy density and acceptable thermodynamics and kinetics stability,twelve derivatives of 4-nitro-5-(5-nitro-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate(named A~L)are designed and analyzed by using density functional theory(DFT)calculations at the B3LYP/6-311G**level of *** molecular heats of formation(HOF),electronic structures,impact sensitivity(H_(50)),oxygen balance(OB)and density(ρ)are investigated by isodesmic reaction method and physicochemical ***,the detonation velocity(D)and detonation pressure(P)are calculated to study the detonation performance by Kamlet-Jacobs(K-J)*** results show that new molecule J(H_(50)=36.9 cm,ρ=1.90g/cm^(3),Q=1912.46 cal/g,P=37.82 GPa,D=9.22 km/s,OB=0.00),compound A(H_(50)=27.9 cm,ρ=1.93 g/cm^(3),Q=1612.93 cal/g,P=38.90 GPa,D=9.19 km/s)and compound H(H_(50)=37.3 cm,ρ=1.97 g/cm^(3),Q=1505.06cal/g,P=37.20 GPa,D=9.01 km/s)present promising effects that are far better RDX and HMX as the high energy density *** calculations can provide useful information for the molecular synthesis of novel high energy density materials.

关键词： 4-nitro-5-(5-nitro-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate energetic materials density functional theory explosive

Multiple patterns of diblock copolymer confined in irregular geometries with soft surface

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Chinese Physics B 2015年第12期24卷 452-459页

作者：李颖孙敏娜张进军潘俊星郭宇琦王宝凤武海顺 School of Chemistry and Materials Science Shanxi Normal University

The different confinement shapes can induce the formation of various interesting and novel morphologies, which might inspire potential applications of materials. In this paper, we study the directed self-assembly of diblock copolymer confined in irregular geometries with a soft surface by using self-consistent field theory. Two types of confinement geometries are considered, namely, one is the concave pore with one groove and the other is the concave pore with two grooves. We obtain more novel and different structures which could not be produced in other two-dimensional（2D） confinements. Comparing these new structures with those obtained in regular square confinement, we find that the range of ordered lamellae is enlarged and the range of disordered structure is narrowed down under the concave pore *** also compare the different structures obtained under the two types of confinement geometries, the results show that the effect of confinement would increase, which might induce the diblock copolymer to form novel structures. We construct the phase diagram as a function of the fraction of B block and the ratio of h/L of the groove. The simulation reveals that the wetting effect of brushes and the shape of confinement geometries play important roles in determining the morphologies of the system. Our results improve the applications in the directed self-assembly of diblock copolymer for fabricating the irregular structures.

关键词： self-assembly irregular geometries soft confinement self-consistent field

Influences of lauric acid addition on performance,nutrient digestibility and proteins related to mammary gland development in dairy cows

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Animal Nutrition 2024年第3期18卷 272-283页

作者： Jing Zhang Lijun Bu Yapeng Liu Wenjie Huo Chengqiang Xia Caixia Pei Qiang Liu College of Animal Science Shanxi Agricultural UniversityTaigu 030801Shanxi ProvinceChina

Lauric acid(LA)has the possibility to improve milk production in dairy cows by improving mammary gland development,however,the mechanism by which it might regulate mammary gland development is *** influence of LA on milk production,nutrient digestibility and the expression of proteins related to mammary gland development in dairy cows were *** primiparous Holstein dairy cows were divided into 4 groups in a randomized block *** treatments included the control(0 g/d LA per cow),low-LA(100 g/d LA per cow),medium-LA(200 g/d LA per cow),and high-LA(300 g/d LA per cow).Yields of milk,fat-corrected milk,and energy-corrected milk quadratically increased(P<0.05),and yield and content of milk fat linearly increased(P<0.05)with LA *** of C12:0,C18:1 and C20:1 fatty acids in milk fat linearly increased(P<0.05),but that of C16:0 fatty acid linearly decreased(P=0.046).Supplementation of LA led to a linear and quadratical increase(P<0.05)in digestibility of dry matter,organic matter,neutral detergent fibre and acid detergent fibre,and ruminal total volatile fatty acid concentration but a linear reduction(P=0.018)in the ratio of acetate to *** enzymatic activities of ruminal pectinase,xylanase,andα-amylase,and populations of total bacteria and anaerobic fungi increased linearly(P<0.05),while populations of total protozoa and methanogens decreased linearly(P<0.05)with increased LA *** LA addition,blood glucose,triglyceride,estradiol,prolactin,and insulin-like growth factor 1 concentrations increased linearly(P<0.05)and albumin and total protein concentrations increased quadratically(P<0.05).Moreover,addition of 200 g/d LA promoted(P<0.05)the expression of protein involved in mammary gland development and fatty acids *** results suggested that LA addition enhanced milk production and fatty acids synthesis by stimulating nutrient digestion,the expression of proteins associated with milk fat synth

关键词： Lactation performance Lauric acid Mammary gland development Milk fat synthesis Nutrient digestibility

Lubricating properties of ester oil prepared from bio-based 2,5-furandicarboxylic acid

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Friction 2020年第2期8卷 360-369页

作者： Mingjin FAN Jia Al Shuai ZHANG Chenlu YANG Xin DU Ping WEN Xiangyuan YE Feng ZHOU Weiming LIU shanxi Key Laboratory of Phytochemistry College of Chemistry&Chemical EngineeringBaoji University of Arts and SciencesBaoji 721013China State Key Laboratory of Solid Lubrication Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhou 730000China College of Chemistry and Molecular Science Wuhan UniversityWuhan 430072China

The depletion of petroleum resources and the intensification of environmental problems have necessitated the development of renewable products from bio-based chemicals instead of petroleum ***,a new kind of ester lubricating oil,isooctyl furan dicarboxylate(isooctyl-FD),was prepared from bio-based 2,5-furandicarboxylic *** structure of isooctyl-FD was evaluated using nuclear magnetic resonance imaging and high-resolution mass *** physicochemical and tribological properties including thermal and oxidation stabilities,flash point and pour point,viscosity and viscosity index,and friction-reducing and anti-wear properties were systematically *** results show that isooctyl-FD has comparable thermal and oxidation stability to the synthetic ester lubricating oil,isooctyl sebacate(isooctyl-S).Its friction-reducing and anti-wear properties are superior to isooctyl-S;however,its viscosity-temperature and low-temperature properties are inferior to isooctyl-S.

关键词： 2,5-furandicarboxylic acid synthetic ester bio-based platform compound lubricating oil

Probabilistic resumable quantum teleportation in high dimensions

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Chinese Physics B 2022年第3期31卷 165-169页

作者： Xiang Chen Jin-Hua Zhang Fu-Lin Zhang department of Physics School of ScienceTianjin UniversityTianjin 300072China department of Physics Xinzhou Teacher's UniversityXinzhou 034000China School of Mathematical Sciences Capital Normal UniversityBeijing 100048China

Teleportation is a quantum information process without classical counterparts, in which the sender can disembodiedly transfer unknown quantum states to the receiver. In probabilistic teleportation through a partial entangled quantum channel,the transmission is exact(with fidelity 1), but may fail in a probability and the initial state is destroyed *** propose a scheme for nondestructive probabilistic teleportation of high-dimensional quantum states. With the aid of an ancilla in the hands of the sender, the initial quantum information can be recovered when teleportation fails. The ancilla acts as a quantum apparatus to measure the sender’s subsystem. Erasing the information recorded in it can resume the initial state.

关键词： probabilistic teleportation entanglement successful probability

Defect engineering for high-selection-performance of N_(2) activation over CeO_(2)(111) surface

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Chinese Chemical Letters 2022年第4期33卷 2188-2194页

作者： Fang Yuan Risheng Sun Ling Fu Guozheng Zhao Key Laboratory of Magnetic Molecules and Magnetic Information Materials Ministry of education The School of Chemistry and Material ScienceShanxi Normal UniversityLinfen 041004China Institute of Environment and Energy Catalysis Shaanxi Key Laboratory of Optoelectronic Functional Materials and DevicesSchool of Materials Science and Chemical EngineeringXi'an Technological UniversityXi'an 710021China

Nitrogen reduction reactions(NRR) under room conditions remain the challenge for N_(2)activation on metal-based catalysis materials. Herein, the M-doped CeO_(2)(111)(M = Ca, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) with oxygen vacancies, are systematically investigated by spin-polarized DFT + U *** discuss briefly the situation of OVs on pure and reduced cerium, and we found that(1) doping TMs can promote the formation of oxygen defects, apart from Ti and V-dopant,(2) the O atoms are easier to escape connecting to M atoms than the ones of adjacent atoms connecting to the Ce(111), the value of OVs formation energies decrease as the TMs radius decrease. Also, our computational results show that Cr-doped, Mn-doped, Fe-doped, and Co-doped CeO_(2)(111) adsorbs N;strongly than the stoichiometric surface and other M-doped CeO_(2)surfaces with adsorption energies of-0.82,-1.02,-0.83 and-1.05 e *** COHP analysis, it is found that the predicted active sites have good catalytic performance.

关键词： Nitrogen reduction CeO_(2)(111) Defect Mechanism

The discovery of Late Triassic hypabyssal mafic dykes in the Huozhou complex and their geological significance:Evidence from petrology,geochemistry,and geochronology

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Acta Geochimica 2024年第6期43卷 1013-1036页

作者： Haiyan Liu Chong Peng College of Geographical Sciences Shanxi Normal UniversityTaiyuan 030031China Key Laboratory of Deep-Earth Dynamics of Ministry of Natural Resources Institute of GeologyChinese Academy of Geological SciencesBeijing 100037China School of GeoSciences University of EdinburghEdinburgh EH93JWUK

The Huozhou complex in the Trans-North China Orogen exhibits two events of mafic magmatism(separated by ca.700 Ma):Neoproterozoic(920±15 Ma)Shimenyu diabase and Late Triassic(217±2.5 Ma)Xingtangsi *** have focused on systematic petrology,zircon U-Pb dating,Lu-Hf isotopes,and *** research findings indicate that the Late Triassic Xingtangsi diabase of the Huozhou complex can be classified as a transitional type between intermediate and mafic rocks based on their SiO_(2)*** classification is supported by an average SiO_(2)content of 53.94%,ranging from 53.33%to 54.28%.In the Zr/TiO_(2)*** diagram,all samples lie within the range of *** zircons from the Late Triassic Xingtangsi diabase have lowε_(Hf)(t)values ranging from-12.7 to-8.7,with an average ***,the single-stage model age T_(DM1)is estimated to be between 1207 and 1701 *** findings suggest that the magma responsible for the dyke originated from either partial melting or an enriched mantle source inside the Meso-Proterozoic lithospheric *** elevated concentrations of Th(thorium)and LREEs(light rare earth elements),as well as the Th/Yb and Th/Nb ratios,suggest the potential incorporation of subducted sediments within the magma source *** rock displays negative Nb,Ta,Zr,Hf,and Ti *** geochemical attributes align with the distinctive traits observed in volcanic rocks found within island *** formation of the Late Triassic Xingtangsi diabase is likely associated with the geological context of an arc setting,which arises from the collision between the Yangtze plate and the North China Craton.

关键词： Trans-North China Orogen Huozhou complex Geochemistry Hf isotope North China Craton

Copolymer-homopolymer mixtures in a nanopore

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Chinese Physics B 2013年第9期22卷 525-533页

作者：张玲翠孙敏娜潘俊星王宝凤张进军武海顺 School of Chemistry and Materials Science Shanxi Normal University

We have performed the cell dynamics simulation with the time-dependent Ginzburg-Landau theory to study the self- assembled morphology of A-B diblock copolymers and C homopolymers in a neutral nanopore. The nanopore diameter and length are systematically varied to examine their effects on the structures of various morphologies and their phase transition. From the simulation, it is observed that the equilibrium morphology of the confined system is sensitive to pore diameter D and pore length Lpore, the phase behavior in neutral nanopores is due to an interplay of two factors： the surface effect and the extension effect. When the nanopore length and the lamellae spacing are not commensurate, the surface effect prevails at small nanopores （small diameters or short lengths）, the extension effect takes over at larger nanopores （large diameters or long lengths）. When the nanopore length and the lamellae spacing are commensurate, the surface effect dominates. Furthermore, the interactions between different monomers are also discussed and we obtain a transition from a tilted pancakes/cylinder structure （Ltilted） to a concentric cylindrical structure with defects and to a concentric cylindrical structure （L｜｜）. We also investigate the effect of the relative concentrations of diblock copolymer-homopolymer and obtain a transition in which the position of the C blocks changes from the outer of the cylinder to the middle of the cylinder and then to the inner of the cylinder with the concentration of the C blocks decreasing.

关键词： copolymer-homopolymer mixtures nanopore self-assembled morphology phase transition