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Science china(Technological Sciences) 2006年第2期49卷 172-187页

作者： LIU Rangsu1, LIU Fengxiang1, DONG Kejun1, ZHENG Caixing1, LIU Hairong2. PENG Ping2.& LI Jiyong3.1. department of Physics, Hunan {2., changsha 410082. china 2. department of Material Science and Engineering, Hunan {2., changsha 410082. china 3. department of chemistry, Hunan {2., changsha 410082. china department of Physics Hunan University

A molecular dynamics simulation study has been performed for a large systemconsisting of 100000 liquid metal Al atoms to investigate the formation and magic numbercharacteristics of the cluster configurations formed during the rapid solidification processes. Thecluster-type index method (CTIM) has been adopted to describe various types of clusterconfigurations. The results indicate that the icosahedral clusters (12.0 12.0) and theircombinations play the most important role in the rnicrostructure transitions during solidificationprocesses; for the cluster configurations of different levels formed by various combinations withdiffering numbers of basic clusters, their size distributions possess obvious magic number sequencewhich is in turn as 13.13., 19(2.), 2.-2.(2.), 3.-3.(3.), 3.-40, 43.44, 48..., (those in bracket arethe corresponding value in liquid state); the magic numbers correspond to the peak value positionsof the cluster numbers for corresponding level formed with various combinations by 1, 2. 3. 4, 5, 6,7, ...basic clusters, respectively. This magic number sequence is in good agreement with theexperimental results obtained by Harris et al. At the same time, this simulation study also gives ascientific and reasonable explanation to these experimental results.

关键词： liquid metal, solidification processes, cluster configuration, magic numbers, computer simulation.

Study on the two and three-parameter working stability regions of 3.-TZP suspension

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Science china(Technological Sciences) 2006年第5期49卷 547-568页

作者： CHEN Youqiang1, 2. ZHANG Xinni3. CHEN Sha’ou3.& QI Ping3.1. department of chemistry, Qingdao university, Qingdao 2.6071, {3. 2. department of chemistry, Tsinghua university, Beijing 100084, {3. 3. department of Physics, Qingdao university, Qingdao 2.6071, {3. department of Physics Qingdao University

We determined the variation tendency of viscosity (η) at various solids load- ing (α) for 3.-TZP suspension as a function of dispersant concentration (Cw) using vis- cosity measurement, measured the diameter of particles as a function of Cw in very dilute suspension using light scattering method, and obtained the surface features of the sedi- ment of suspension with different Cw using SEM. We also discussed the influence of the microstructure of adsorbed polymer layers on particles and their interactions in the dis- persing medium on the stability of suspension. Then two different stable states and two different unstable states for 3.-TZP suspension were given. Accordingly, the (Cw, η), (Cw, α), and (α, η) two-parameter, and (Cw, α, η) three-parameter stability maps were con- structed. Based on the DLVO theory calculations, the dispersant concentration, particle distance (r), and interparticle potential energy (VT) maps with various solids loading for 3.-TZP aqueous suspension were also constructed. In (Cw, r) two-parameter coordinate system, the stable motion region map for particles was established. The Cw, α, and VT,max (the highest potential energy) surface of the potential barrier map was obtained through calculation and simulation on the basis of the surfaces of Cw, r, VT maps introduced above. The (Cw, α) two-parameter stability map was then obtained from the Cw, α, VT,max map. The results showed that this theoretical map can qualitatively prove the experimentally obtained results—the existence of different dispersed states of particles in suspension system and the variation tendency of suspension stability with changing each parame- ter—were reasonable.

关键词： 3.-TZP, suspension, stability, DLVO theory, interparticle potential energy.

Effect of static magnetic field on activity of immobilized α-amylase

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Chinese Science Bulletin 1997年第2期42卷 127-130页

作者： YAN Liushui, ZHU Yuanbao, HE-Shuang’e and CAO Zhixiang1 department of Chemical Engineering, Nanchang Institute of Aeronautical Technology, Nanchang 3.003., china 2. department of {3. and Chemical Engineering, Hunan university, changsha 410082. china department of Chemical Engineering Nanchang Institute of Aenwututical Techndogy Nanchang China department of chemistry and Chemical Engineering Hunan University Changsha China

BIOLOGICAL effect of magnetic field is one of the three major subjects of contemporary biomagnetism, and is also the basis of applied biomagnetism. In order to explore magnetic biological effects, the influence of various sorts of magnetic field on many living systems as well as their different constructural levels has been extensively studied. However, only a few studies with in vitro enzyme have been reported, and few researches concerning the influence of magnetic field on immobilized enzyme reactions have been published. This note describes

关键词： static magnetic field immobilized α-amylase enzyme activity oscillatory behaviour.

Mathematic Expression of Kinetic Compensation Effect and Relationship between the Exothermic Decomposition Temperature and Critical Temperature of Thermal Explosion of Eighty-six Energetic Materials

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含能材料 2001年第1期9卷 8-9页

作者： HU Rong zu 1, YANG De suo 2. ZHANG Jiao qiang 3. (1. department of {2.,Northwest university, Xi′an 710065, {3. 2. department of {2. and Chemical Engineering, Baoji College of Arts and Science, Baoji 72.007, {3. 3. department of 西北大学陕西西安 710065 宝鸡文理学院陕西 721007 西北工业大学陕西西安 710072

Two relationships are established using the least squares method,between the kinetic parameters (the apparent activation energy and pre exponential constant),and the exothermic decomposition temperature and ther... 详细信息

关键词： critical temperature of thermal explosion decomposition temperature DSC energetic materials.

Syntheses,characterization,crystal structure and magnetic properties of copper(Ⅱ) α,β-unsaturated carboxylate complexes with trimethyl phosphate

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Chinese Science Bulletin 2001年第12期46卷 987-991页

作者： WANG Yaoyu, LIU Ping, SHI Qian, GAO Yici & SHI Qizhen1. department of chemistry, Northwest {2., Xi’an 710069, {3. 2. department of chemistry, Wenzhou Teachers College, Wenzhou 3.5003. {3. 3. department of chemistry, Lanzhou {2., Lanzhou 73.000, {3. department of chemistry Northwest University Xi’an China department of chemistry Wenzhou Teachers College Wenzhou China department of chemistry Lanzhou University Lanzhou China

Two ternary complexes Cu2.4[OP(OCH3.3.2.(A represents CH2.CH-COO- and CH2.C(CH3.-COO-) have been synthesized, and elemental analyses, IR, ESR, electronic reflectance spectra and magnetic studies were carried out. The single crystal X-ray diffraction shows that Cu2.CH2.C(CH3.-COO]4[OP(OCH3.3.2.is triclinic, with space group P1, a = 1.0512.(13., b = 1.7559(5), c = 1.94479(3. nm, α =91.2.3.14)°,(β = 102.559(6)°,γ= 106.3.9(13.°, Z = 4 and R = 0.0668. Two copper(Ⅱ) atoms are bridged by four (a-methacrylate groups, and each copper(Ⅱ) atom is coordinated with a trimethyl phosphate molecule in the axial position, forming a distorted square pyramidal configuration. The symmetric center is between the two copper(Ⅱ) atoms, and the Cu-Cu bond distance is 0.2.098(6) nm. The Cu-Cu distance and magnetic studies suggest that there exist anti-ferromagnetic interactions between the two copper(Ⅱ) atoms.

关键词： copper(Ⅱ ) complex α β-unsaturated carboxylate trimethyl phosphate magnetic property crystal structure.

Formation and evolution mechanisms of large-clusters during rapid solidification process of liquid metal Al

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Science china(Physics,Mechanics & Astronomy) 2005年第1期48卷 101-112页

作者： LIU Rangsu, DONG Kejun, LIU Fengxiang, ZHENG Caixing, LIU Hairong & LI Jiyong department of Applied Physics, Hunan university,{2. College of Materials Science and Engineering, Hunan university,{2. College of chemistry and Chemical Engineering, Hunan university,{2. department of Applied Physics Hunan University Changsha 410082 China College of Materials Science and Engineering Hunan University Changsha 410082 China College of chemistry and Chemical Engineering Hunan University Changsha 410082 China

A molecular dynamics simulation study has been performed for the formation and evolution characteristics of nano-clusters in a large-scale system consisting of 400000 atoms of liquid metal Al. The center-atom method combined with pair-bond analysis technique and cluster-type index method (CTIM) has been applied here to describe the structural configurations of various basic clusters. It is demonstrated that both the 1551 bond-type and the icosahedral cluster (12.0 12.0) constructed by 1551 bond-types are dominant among all the bond-types and cluster-types, respectively, in the system and play a critical role in the microstructure transitions of liquid metal Al. The nano-clusters (containing up to 150 atoms) are formed by the combination of some middle and small clusters with distinctly different sizes, through mutual competition by unceasing annex and evolution in a seesaw manner (in turn of obtaining and losing),which do not occur as the multi-shell structures accumulated with an atom as the center and the surrounding atoms are arranged according to a certain rule. This is the essential distinction of nano-cluster in liquid metal from those obtained by gaseous deposition, ionic spray methods, and so on. Though the nano-clusters differ from each other in shape and size, all of them possess protruding corners that could become the starting points of various dendrite structures in the solidification processes of liquid metals.

关键词： liquid metal, solidification process, large-cluster configuration, evolution mechanism, computer simulation.

Congruences on ideal nil-extension of completely regular semigroups

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Chinese Science Bulletin 1998年第5期43卷 379-381页

作者： REN Xueming 1, 2.GUO Yuqi 2.and CEN Jiaping (Shum Kar-ping) 3.. department of Mathematics, Xi’an {2. of Architecture & Technology, Xi’an 710055, china 2. department of Mathematics, Yunnan {2., Kunming 650091, china 3. department of department of Mathematics Xi’an University of Architecture & Technology Xi’an China department of Mathematics Yunnan University Kunming China department of Mathematics Chinese University of Hong Kong Hong Kong

Let S be an ideal nil-extension of a completely regular semigroup K by a nil semigroup Q with zero. A concept of admissible congruence pairs (δ,ω) of S is introduced, where δ and ω are a congruence on Q and a congruence on K respectively. It is proved that every congruence on S can be uniquely respresented by an admissible congruence pair (δ,ω) of S. Suppose that ρ K denotes the Rees congruence induced by the ideal K of S. Then it is shown that for any congruence σ on S,a mapping Γ:σ|→(σ Q,σ K) is an order-preserving bijection from the set of all congruences on S onto the set of all admissible congruence pairs of S,where σ K is the restriction of σ to K and σ Q=(σ∨ρ K)/ρ K. Moreover,the lattice of congruences of S is also discussed. As a special case,every congruence on completely Archimedean semigroups S is described by an admissible quarterple of S. The following question is asked: Is the lattice of congruences of the completely Archimedean semigroup a semimodular lattice?

关键词： completely regular semigroups ideal nil-extension congruences.

Molecular dynamics simulation of thermal stability of nanocrystalline vanadium

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Science china(Technological Sciences) 2006年第4期49卷 400-407页

作者： WEI Mingzhi1, XIAO Shifang1, YUAN Xiaojian2.& HU Wangyu1,2.1. Material Science and Engineering College, Hunan university, changsha 410082. china 2. {2. of Applied Physics, Hunan university, changsha 410082. china Material Science and Engineering College Hunan University department of Applied Physics Hunan University

The microstructure and thermal stability of nanocrystalline vanadium with an average grain size ranging from 2.86 to 7.50 nm are calculated by means of the analytic embedded-atom method and molecular dynamics. The grain boundary and nanocrystal- line grain atoms are differentiated by the common neighbor analysis method. The results indicate that the fraction of grain boundary increases with the grain size decreasing, and the mean energy of atoms is higher than that of coarse crystals. The thermal-stable tem- peratures of nanocrystalline vanadium are determined from the evolution of atomic energy, fraction of grain boundary and radial distribution function. It is shown that the stable tem- perature decreases obviously with the grain size decreasing. In addition the reasons which cause the grain growth of nanocrystalline vanadium are discussed.

关键词： nanocrystalline, embedded-atom method, molecular dynamics, thermal stability.

A new orthogonality relationship for orthotropic thin plate theory and its variational principle

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Science china(Physics,Mechanics & Astronomy) 2005年第3期48卷 371-380页

作者： LUO Jianhui 1 , LONG Yuqiu 2.& LIU Guangdong 1 1. College of Civil Engineering, Hunan university, changsha 410082. china 2. {2. of Civil Engineering, Tsinghua university, Beijing 100084, china College of Civil Engineering Hunan University Changsha China department of Civil Engineering Tsinghua University Beijing China

The thought how dual vectors are constructed in a new orthogonality relationship for theory of elasticity is generalized into orthotropic thin plate bending problems by using the analogy theory between plane elasticity problems and plate bending problems. Dual differential equations are directly obtained by using a mixed variables method. A dual differential matrix to be derived possesses a peculiarity of which principal diagonal sub-matrixes are zero matrixes. Two independently and symmetrically orthogonality sub-relationships are discovered. By using the integral form for elastic bending theory of orthotropic thin plate the orthogonality relationship is demonstrated. By selecting felicitous dual vectors a new orthogonality relationship for theory of elasticity can be generalized into elastic bending theory of orthotropic thin plate. By using the integral form a variational principle which is relative to differential form and a whole function expression are proposed.

关键词： theory of elasticity, thin plate theory, dual vectors, orthogonality relationship, orthotropic, variational principle.

Simultaneously inducing synthesis of semiconductor selenium multi-armed nanorods and nanobars through bio-membrane bi-templates

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Science china chemistry 2004年第6期47卷 507-511页

作者： LI Li1, WU Qingsheng1 DING Yaping2.& LI Ping3.1. department of {2., Tongji university, Shanghai 2.0092. {3. 2. department of {2., Shanghai university, Shanghai 2.043., {3. 3. department of Food, Anhui Agricultural university, Hefei 2.0}03., {3. department of chemistry Tongji University Shanghai 200092 China

Multi-armed nanorods and nanobars of semiconductor selenium were simultane- ously synthesized in the light of biomineralization process through bio-membrane bi-templates of rush at room temperature. The multi-armed nanorods are 60 nm in diameter and 1.5 μm in length; the nanobars are 150 nm in diameter and 1000—1100 nm in length. The XRD pattern indicates that these nanocrystals were crystallized in the hexagonal structure with lattice constants a = 0.43. nm, c = 0.495 nm. The possible formation mechanism was investigated.

关键词： selenium, multi-armed nanorods, nanobars, bio-membrane, bi-templates.