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Applied Mathematics and Mechanics(English Edition) 2014年第8期35卷 1005-1028页

作者：袁江宏陈伟球 E.PAN Department of Civil Engineering Zhejiang University Department of Engineering Mechanics Zhejiang University Department of Civil Engineering and Department of Applied Mathematics University of AkronAkronOH 44325U.S.A.

In addition to the hexagonal crystals of class 6 mm, many piezoelectric materials （e.g., BaTiO3）, piezomagnetic materials （e.g., CoFe2O4）, and multiferroic com-posite materials （e.g., BaTiO3-CoFe2O4 composites） also exhibit symmetry of transverse isotropy after poling, with the isotropic plane perpendicular to the poling direction. In this paper, simple and elegant line-integral expressions are derived for extended displace-ments, extended stresses, self-energy, and interaction energy of arbitrarily shaped, three-dimensional （3D） dislocation loops with a constant extended Burgers vector in trans-versely isotropic magneto-electro-elastic （MEE） bimaterials （i.e., joined half-spaces）. The derived solutions can also be simply reduced to those expressions for piezoelectric, piezo-magnetic, or purely elastic materials. Several numerical examples are given to show both the multi-field coupling effect and the interface/surface effect in transversely isotropic MEE materials.

关键词： dislocation loop multiferroic transverse isotropy bimaterial half space extended displacement extended stress interaction energy

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Micromechanical analysis of interaction energy for SMA reinforced composite

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中国科学:技术科学 2010年第3期 327-327页

作者： ZHU YuPing1,2,DUI GuanSuo1 & DUO Liu3 1 Institute of Mechanics,Beijing Jiaotong University,Beijing 100044,China 2 Department of Engineering Mechanics,Jiangsu University,Zhenjiang 212013,China 3 State Key Lab of Crystal Materials,Shandong University,Jinan 250100,China

The energy of the interaction between the matrix and the inclusions in shape memory alloy (SMA) reinforced composite is one of the most important and complicated parts in thermodynamic constitutive *** this paper,the interaction energy is derived based on the classical theory of micromechanics and the thermodynamic *** SMA composite is treated as three phases,namely the austenitic phase,the martensite phase and the matrix *** interaction among the three phases is analyzed in a way close to the *** present expression is used to calculate the interaction energy of a typical SMA composite with attentions paid to understand of the effects of the matrix material,the fiber geometry,and the fiber/matrix volume *** is shown that the method developed in this paper is credible compared with the *** useful conclusions are obtained.

关键词： shape memory alloy interaction energy SMA composite micromechanics thermodynamics

Significant enhancement in local thermal conductivity of erythritol at interface with nanoparticles due to their interaction

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Nano Research 2024年第8期17卷 7726-7736页

作者： Ning Cao Yanhui Feng Kening Yan Zihan Liu Jiawei Wan Lin Qiu School of energy and Environmental Engineering University of Science and Technology BeijingBeijing 100083China State Key Laboratory of Biochemical Engineering Key Laboratory of Biopharmaceutical Preparation and DeliveryInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China

When nano-fillers are used to enhance the thermal conductivity of organic phase change materials(PCMs),the naturally formed interface is considered to hinder thermal transport of the composite ***,the effect of the interface on the thermal properties of surrounding PCM has not been fully *** this paper,three composite PCMs(Ery@SiC,Ery@SiO_(2)and Ery@Si_(3)N_(4))were prepared by melt-blending *** local thermal conductivity and reduced Young’s modulus(E^(*))of the erythritol at the interface and far away from the interface in the composite PCMs were simultaneously measured by scanning thermal microscopy(SThM).The results revealed significant enhancement in local thermal conductivity of erythritol at the interface and its obvious positive correlation with E^(*).For different composite PCMs,molecular dynamics(MD)simulations suggested that the increase in intrinsic thermal conductivity and E^(*)of erythritol is attributed to the increase in interaction energy between erythritol and nanoparticles,as more erythritol phonon vibrations transform from localized mode to delocalized mode and erythritol has a higher density at the *** findings will provide new ideas for the design of PCM for energy storage.

关键词： scanning thermal microscopy phase change materials thermal conductivity reduced Young’s modulus interaction energy phonon participation ratio

Calculation of Particle Decay Times in the Standard Model

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Journal of Modern Physics 2024年第3期15卷 271-321页

作者： Jan Helm Department of Electrical Engineering Technical University Berlin Germany

We present here a two-step method of classification and calculation for decay rates in the Standard Model. The first step is a phenomenological classification method, which is an extended and improved schematic experimental formula for decay width originally introduced by Chang. This schematic formula separates decays into seven classes. Furthermore, from it is derived a process-specific interaction energy mX. The second step is a numerical calculation method, which calculates this interaction energy mX numerically by minimization of action from the Lagrangian of the process, from which follows the decay width via the phenomenological formula. The Lagrangian is based on an extension of the Standard Model, the extended SU(4)-preon-model. A comparison of numerically calculated and observed decay widths for a large selection of decays shows a good agreement.

关键词： Particle Decay Decay Width interaction energy Minimization of Action Ex-tension of Standard Model

Targeted synthesis of zeolites from calculated interaction between zeolite structure and organic template

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National Science Review 2022年第9期9卷 67-78页

作者： Qinming Wu Huimin Luan Feng-Shou Xiao Key Lab of Biomass Chemical Engineering of Ministry of Education College of Chemical and Biological Engineering Zhejiang University Key Lab of Applied Chemistry of Zhejiang Province Department of Chemistry Zhejiang University

Zeolites,a class of silica-based porous materials,have been widely employed in the chemical industry for uses such as sorption,separation,catalysis and ion ***,the synthesis of zeolites is performed in the presence of organic templates via a trial-and-error route,which is labor-intensive and *** recent years,theoretical simulation from the interaction between a zeolite structure and an organic template has been used to guide the synthesis of zeolites,which is *** this review,recent progress in the targeted synthesis of zeolites from interaction between a zeolite structure and an organic template are briefly outlined including the design of new templates for zeolite synthesis,preparation of zeolites with new composition,development of novel routes for zeolite synthesis,synthesis of intergrowth zeolites,generation of novel zeolite structures,control of zeolite morphology and modulation of aluminum distribution in *** targeted syntheses reveal that the minimum energy principle from the theoretical simulation is key for guiding zeolite *** review will be important for zeolite researchers for rationally synthesizing zeolites and effectively designing new zeolite structures.

关键词： interaction energy organic template targeted synthesis theoretical simulation zeolite

Molecular Dynamics Simulation of Interface Properties between Water-Based Inorganic Zinc Silicate Coating Modified by Organosilicone and Iron Substrate

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Journal of Renewable Materials 2023年第4期11卷 1715-1729页

作者： Hengjiao Gao Yuqing Xiong Kaifeng Zhang Shengzhu Cao Mingtai Hu Yi Li Ping Zhang Xiaoli Liu Science and Technology on Vacuum Technology and Physics Laboratory Lanzhou Institute of PhysicsLanzhou730000China Zhejiang Provincial Key Laboratory for Cutting Tools Taizhou UniversityTaizhou318000China School of energy Engineering Yulin UniversityYulin719000China

The interface properties of Fe(101)/zinc silicate modified by organo-siloxane(KH-570)was studied by using the method of molecular dynamics *** calculating the temperature and energy fluctuation of equilibrium state,equilibrium concentration distribution,MSD of layer and different groups,and interaction energy of two interface models,the influencing mechanism on the interface properties of adding organosiloxane into coating system was studied at the atomic *** shows that the temperature and energy of interface oscillated in a small range and it was exited in a state of dynamic equilibrium within the initial simulation stage(tenergy was increased from 104.667 to 347.158 kcal/mol after being modified by organo-siloxane.

关键词： Interface model molecular dynamics simulation concentration distribution MSD interaction energy

CO_(2) gas stripped off membranous residual oil from pore surfaces: Effects of temperature, pressure and wettability

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Journal of Rock Mechanics and Geotechnical Engineering 2023年第12期15卷 3209-3220页

作者： Tao Yu Haixiang Hu Qi Li Yongsheng Tan Liang Xu Xiaomin Cao State Key Laboratory of Geomechanics and Geotechnical Engineering Institute of Rock and Soil MechanicsChinese Academy of SciencesWuhan430071China University of Chinese Academy of Sciences Beijing100049China

The threshold values of CO_(2) gas stripped off membranous residual oil from the pore walls are not clear under different temperatures, pressures and wettability conditions. The extent to which temperature, pressure and wettability influence CO_(2) flooding for enhancing the recovery of residual oil in membranous formations also remains uncertain. Therefore, further quantitative characterization is entailed. In this study, the molecular dynamics method was employed to explore CO_(2) flooding under different temperatures, pressures and wettability conditions, aiming to enhance the production of membranous residual oil. The results reveal that the interaction energy between CO_(2), decane molecules and pore walls exhibits a decrease with increasing temperature and an increase with increasing pressure, respectively, in distinct wettability scenarios. When the temperature was at or below 363 K and the pressure was not lower than 40 MPa, CO_(2) gas could detach the membranous residual oil from the pore walls in the water-wet systems. When the temperature was equal to 363 K and the pressure remained under 40 MPa, or the temperature surpassed 363 K, CO_(2) gas failed to detach the membranous residual oil from the pore walls in the water-wet systems. For the mixed-wet and oil-wet systems, CO_(2) molecules could not detach the membranous residual oil from the pore walls. The hierarchy of influence regarding temperature, pressure and wettability on the competitive adsorption capacity of CO_(2) and decane molecules on the pore walls emerged as follows: wettability > temperature > pressure. The findings of this study offer valuable insights into the application of CO_(2) gas flooding for the exploitation of membranous residual oil on pore walls.

关键词： Molecular dynamics simulation CO_(2)flooding Wettability interaction energy Residual oil CO_(2)utilization CO_(2)capture utilization and storage(CCUS)

Effects of imidazolium-based ionic liquids on the isobaric vapor–liquid equilibria of methanol+dimethyl carbonate azeotropic systems

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Chinese Journal of Chemical Engineering 2020年第3期28卷 766-776页

作者： Songsong Chen Li Dong Junping Zhang Weiguo Cheng Feng Huo Qian Su Wei Hua Beijing Key Laboratory of Ionic Liquids Clean Process CAS Key Laboratory of Green Process and EngineeringState Key Laboratory of Multiphase Complex SystemsInstitute of Process EngineeringChinese Academy of Sciences.Beijing 100090China School of Chemical Engineering University of Chinese Academy of SciencesBeijing 100049China SINOPEC Beijing Yanshan CompanyBeijing 102500China Dalian National Laboratory for Clean energy Dalian 116023China

The separation of methanol(MeOH)and dimethyl carbonate(DMC)is important but difficult due to the formation of an azeotropic *** this work,isobaric vapor–liquid equilibrium(VLE)data for the ternary systems containing different imidazolium–based ionic liquids(ILs),***+DMC+1-butyl-3-methy-limidazolium bis[(trifluoromethyl)sulfonyl]imide([Bmim][Tf2N]),MeOH+DMC+1-ethyl-3-methyl-imidazolium bis[(trifluoromethyl)sulfonyl]imide([Emim][Tf2N]),and MeOH+DMC+1-ethyl-3-methylimidazolium hexafluorophosphate([Emim][PF6])were measured at 101.3 *** mole fraction of IL was varied from0.05 to *** experimental data were correlated with the NRTL and Wilson equations,*** results show that imidazolium-based ILs were beneficial to improve the relative volatility of MeOH to DMC,and[Bmim][Tf2 N]showed a much more excellent performance on the activity coefficient of *** interaction energies of system components were calculated using Gaussian program,and the effects of cation and anion on the separation coefficient of the azeotropic system were discussed.

关键词： Vapor liquid equilibria Ionic liquid Azeotrope Separation interaction energy

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Theoretical Studies on the Intermonomer interaction of F^(-)·(H_(2)O)_(n)(n=1,2)

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Chinese Journal of Structural Chemistry 2005年第5期24卷 561-567,491页

作者： WANG Yong-Cheng LüLing-Ling GENG Zhi-Yuan DAI Guo-Liang WANG Dong-Mei Department of Chemistry Northwest Normal UniversityLanzhou 730070China Department of Chemistry Tianshui Normal UniversityGansu 741009China

Five optimized geometries of F-?(H2O)n (n = 1, 2) were obtained with ab initio calculation at the B3LYP/6-311++G** level. The accurate intermonomer interaction energy was calculated using the MP2 electron correlation correction as well as the basis set superposition error correction by the Boys-Bernardi “counterpoise” protocol. Natural bond orbital (NBO) theory was applied to quantify the relative strength of these interactions and account for their effects on the stability, structural and vibrational parameters of Fˉ?(H2O)n (n = 1, 2). It is shown that the charge transferring from the lone pair of F-1 to the σ?OH(…F) antibonding orbital is important. The results indicate the occupancy of σ?OH(…F) is increased (denoted ?σ?OH(…F)) and the σOH(…F) bond is leng- thened (denoted ?ROH(…F)), leading to the red-shift and the red-shift values have linear correlation with both ?σ?OH(…F) and ?ROH(…F).

关键词： F^(-)·(H_(2)O)_(n)(n=1,2) interaction energy red-shift linear correlation

Magnetic interaction in the metamaterial/magnet system

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Chinese Physics B 2014年第8期23卷 537-539页

作者： M.K.Alqadi F.Y.Alzoubi Department of Physics Jordan University of Science and Technology

The stability of the magnetic dipole and the metamaterial with negative permeability are investigated. Analytical expressions of the interaction force and stiffness of the magnetic line and metamaterial with negative permeability are derived. The repulsive force between the magnetic line and the metamaterial exceeds the value of the maximum force in the magnet-superconductor system.

关键词： metamaterial interaction energy negative permeability

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