ELECTRONIC-STRUCTURES OF THE ALKALI-CONTAINING BUCKMINSTERFULLERENES (A-DELTA-C60) (A=LI,NA,K,RB,CS) AND THE HALOGEN-CONTAINING BUCKMINSTERFULLERENES (H-DELTA-C60) (H=F,CL,BR,I)

The geometrical parameters and electronic structures of C60, (A partial derivative C60) (A = Li, Na, K, Rb, Cs) and (H partial derivative C60) (H = F, Cl, Br, I) have been calculated by the EHMO/ASED (atom superposition and electron delocalization) method. When putting a central atom into the C60 cage, the frontier and subfrontier orbitals of (A partial derivative C60) (A = Li, Na, K, Rb, Cs) and (H partial derivative C60) (H = F, Cl) relative to those of C60 undergo little change and thus, from the viewpoint of charge transfer, A (A = Li, Na, K, Rb, Cs) and H (H = F, Cl) are simply electron donors and acceptors for the C60 cage resPeCtively. Br is an electron acceptor but it does influence the frontier and subfrontier MOs for the C60 cage, and although there is no charge transfer between I and the C60 cage, the frontier and subfrontier MOs for the C60 cage are obviously influenced by I. The stabilities DELTAE(X) (DELTAE(X) = (E(X) + E(C60)) - E(x partial derivative C60)) follow the sequence I < Br < None < Cl < F < Li < Na < K < Rb < Cs while the cage radii r follow the inverse sequence. The stability order and the cage radii order have been explained by means of the (exp-6-1) potential.

Highly 3,4-Selective Polymerization of Isoprene with NPN Ligand Stabilized Rare-Earth Metal Bis(alkyl)s. Structures and Performances

Deprotonation of (ArNHPPh2NAr2)-N-1 (H[NPN](n), n = 1 - 10) by Ln(CH2SiMe3)(3)(THF)(2) (Ln = Lu, Y, Sc, Er) generated a series of rare-earth metal bis(alkyl) complexes [NPN](n)Ln(CH2SiMe3)(2)(THF)(2) (1-10), which under activation with [Ph3C][B(C6F5)(4)] and AliBu(3) were tested for isoprene polymerization. The correlation between catalytic performances and molecular structures of the complexes has been investigated. Complexes 1-5 and 8, where Ar-1 is nonsubstituted or ortho-alkyl-substituted phenyl, adopt trigonal-bipyramidal geometry. The Ar-1 and Ar-2 rings are perpendicular in 1-4 and 8 but parallel in 5. When Ar-1 is pyridyl, the resultant lutetium and yttrium complexes 9a and 9b adopt tetragonal geometry with the ligand coordinating to the metal ions in a N,N,N-tridentate mode, whereas in the scandium analogue 9c, the ligand coordinates to the Sc3+ ion in a N,N-bidentate mode. These structural characteristics endow the complexes with versatile catalytic performances, With increase of the steric bulkiness of the ortho-substituents Ar-1 and Ar-2, the 3,4-selectivity increased stepwise from 81.6% for lutetium complex 1 to 96.8% for lutetium complex 6 and to 97.8% for lutetium complex 7a. However, further increase of the steric bulk of the ligand led to a slight drop of 3,4-selectivity for the attached complex 5 (95.1%).

Bimolecular quadruplexes and their transitions to higher-order molecular structures detected by ESI-FTICR-MS

Four individual quadruplexes, which are self-assembled in ammonium acetate solution from telomeric sequences of closely related DNA strands - d(G(4)T(4)G(4)), d(G(3)T(4)G(4)), d(G(3)T(4)G(3)), and d(G(4)T(4)G(3)) - have been detected in the gas phase using electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI-FTICR-MS). The bimolecular quadruplexes associate with the same number of NH4+ in the gas phase as NMR shows that they do in solution. The quadruplex structures formed in solution are maintained in the gas phase. Furthermore, the mass spectra show that the bimolecular quadruplexes generated by the strands d(G(3)T(4)G(3)) and d(G(4)T(4)G(3)) are unstable, being converted into trimolecular and tetramolecular structures with increasing concentrations of NH4+ in the solution. Circular dichroism (CD) spectra reveal structural changes during the process of strand stoichiometric transitions, in which the relative orientation of strands in the quadruplexes changes from an antiparallel to a parallel arrangement. Such changes were observed for the strand d(G(4)T(4)G(3)), but not for the strand d(G(3)T(4)G(3)). The present work provides a significant insight into the formation of various DNA quadruplexes, especially the higher-order species.

Dinuclear half-sandwich complexes containing bridging 1,2-dicarba-closo-dodecaborane-1,2-dichalcogenolato ligands. Molecular structures of Cp2Fe2(CO)(3)[mu-Se2C2(B10H10)], Cp2Ru2[mu-S2C2(B10H10)](2), and CP*Ru-2(2)(mu-Se)[mu-Se2C2(B10H10)].

Three prototypes of dinuclear complexes were obtained from the reactions of dilithium 1,2-dicarbacloso-dodecaborane-1,2-dichalcogenolates, (B10H10)C-2-(ELi)(2) (E = S, Se), with CpFe(CO)(2)Cl (1), CpRu(PPh3)(2)Cl (2), or [Cp*RuCl2](2) (3), respectively, and their structures have been determined by X-ray crystallography.

Reduction Approaches for Vibration Control of Repetitive Structures

The reduction approaches are presented for vibration control of symmetric, cyclic periodic and linking structures. The condensation of generalized coordinates, the locations of sensors and actuators, and the relation between system inputs and control forces are assumed to be set in a symmetric way so that the control system posses the same repetition as the structure considered. By employing proper transformations of condensed generalized coordinates and the system inputs, the vibration control of an entire system can be implemented by carrying out the control of a number of sub-structures, and thus the dimension of the control problem can be significantly reduced.

Direct numerical simulation of transition and turbulence in compressible mixing layer

The three-dimensional compressible Navier-Stokes equations are approximated by a fifth order upwind compact and a sixth order symmetrical compact difference relations combined with three-stage Ronge-Kutta method. The computed results are presented for convective Mach number Mc = 0.8 and Re = 200 with initial data which have equal and opposite oblique waves. From the computed results we can see the variation of coherent structures with time integration and full process of instability, formation of Lambda-vortices, double horseshoe vortices and mushroom structures. The large structures break into small and smaller vortex structures. Finally, the movement of small structure becomes dominant, and flow field turns into turbulence. It is noted that production of small vortex structures is combined with turning of symmetrical structures to unsymmetrical ones. It is shown in the present computation that the flow field turns into turbulence directly from initial instability and there is not vortex pairing in process of transition. It means that for large convective Mach number the transition mechanism for compressible mixing layer differs from that in incompressible mixing layer.

Simulation of Free-Surface Flow in a Tank Using the Navier-Stokes Model and Unstructured Finite Volume Method

Modelling free-surface flow has very important applications in many engineering areas such as oil transportation and offshore structures. Current research focuses on the modelling of free surface flow in a tank by solving the Navier-Stokes equation. An unstructured finite volume method is used to discretize the governing equations. The free surface is tracked by dynamically adapting the mesh and making it always surface conforming. A mesh-smoothing scheme based on the spring analogy is also implemented to ensure mesh quality throughout the computaiton. Studies are performed on the sloshing response of a liquid in an elastic container subjected to various excitation frequencies. Further investigations are also carried out on the critical frequency that leads to large deformation of the tank walls. Another numerical simulation involves the free-surface flow past as submerged obstacle placed in the tank to show the flow separation and vortices. All these cases demonstrate the capability of this numerical method in modelling complicated practical problems.

Microstructure and mechanical behaviour of a SiC particles reinforced Al-5Cu composite under dynamic loading

The mechanical behaviour of a composite of Al–5Cu matrix reinforced with 15% SiC particles was studied at different strain rates from 1×10−3 to 2.5×103 s−1 using both a conventional universal testing machine (for low strain-rate tests) and a split Hopkinson bar (for tests at dynamic strain rates). Whilst the yield stress of the composite increases as the strain rate increases, the maximum flow stresses, 440 MPa for compression and 450 MPa for tension, are independent of strain rate. The microstructures and defect structures of the deformed composite were studied with both scanning electron microscopy and transmission electron microscopy and were correlated to the observed mechanical behaviour. Fracture surface studies of samples after dynamic tensile testing indicates that failure of the composite is controlled by ductile failure of the aluminium matrix by the nucleation, growth and coalescence of voids.

Static shape control of repetitive structures integrated with piezoelectric actuators

In this paper, several simplification methods are presented for shape control of repetitive structures such as symmetrical, rotational periodic, linear periodic, chain and axisymmetrical structures. Some special features in the differential equations governing these repetitive structures are examined by considering the whole structures. Based on the special properties of the governing equations, several methods are presented for simplifying their solution process. Finally, the static shape control of a cantilever symmetrical plate with piezoelectric actuator patches is demonstrated using the present simplification method. The result shows that present methods can effectively be used to find the optimal control voltage for shape control.

Materials selection in mechanical design for microsensors and microactuators

Microsensors and microactuators are vital organs of microelectromechanical systems (MEMS), forming the interfaces between controller and environment. They are usually used for devices ranging in size at sub-millimeter or micrometer level, transforming energy between two or more domains. Presently, most of the materials used in MEMS devices belong to the silicon material system, which is the basis of the integrated circuit industry. However, new techniques are being explored and developed, and the opportunities for MEMS materials selection are getting broader. The present paper tries to apply 'performance index' to select the material best suited to a given application, in the early stage of MEMS design. The selection is based on matching performance characteristics to the requirements. A series of performance indices are given to allow a wide range comparison of materials for several typical sensing and actuating structures, and a rapid identification of candidates for a given task. (C) 2002 Elsevier Science Ltd. All rights reserved.

Numerical investigation of crack growth in concrete subjected to compression by the generalized beam lattice model

The beam lattice-type models, such as the Euler-Bernoulli (or Timoshenko) beam lattice and the generalized beam (GB) lattice, have been proved very effective in simulating failure processes in concrete and rock due to its simplicity and easy implementation. However, these existing lattice models only take into account tensile failures, so it may be not applicable to simulation of failure behaviors under compressive states. The main aim in this paper is to incorporate Mohr-Coulomb failure criterion, which is widely used in many kinds of materials, into the GB lattice procedure. The improved GB lattice procedure has the capability of modeling both element failures and contact/separation of cracked elements. The numerical examples show its effectiveness in simulating compressive failures. Furthermore, the influences of lateral confinement, friction angle, stiffness of loading platen, inclusion of aggregates on failure processes are respectively analyzed in detail.

Isolation and structure elucidation of nortriterpenoids from Schisandra rubriflora

Seven new highly oxygenated nortriterpenoids, rubriflorins D-J (1-7), were isolated from the leaves and stems of Schisandra rubriflora, and their structures were elucidated on the basis of extensive analysis of spectroscopic data. These new compounds feat

Bead-probe complex capture a couple of SINE and LINE family from genomes of two closely related species of East Asian cyprinid directly using magnetic separation

Background: Short and long interspersed elements (SINEs and LINEs, respectively), two types of retroposons, are active in shaping the architecture of genomes and powerful tools for studies of phylogeny and population biology. Here we developed special protocol to apply biotin-streptavidin bead system into isolation of interspersed repeated sequences rapidly and efficiently, in which SINEs and LINEs were captured directly from digested genomic DNA by hybridization to bead-probe complex in solution instead of traditional strategy including genomic library construction and screening. Results: A new couple of SINEs and LINEs that shared an almost identical 3'tail was isolated and characterized in silver carp and bighead carp of two closely related species. These SINEs (34 members), designated HAmo SINE family, were little divergent in sequence and flanked by obvious TSD indicated that HAmo SINE was very young family. The copy numbers of this family was estimated to 2 x 10(5) and 1.7 x 10(5) per haploid genome by Real-Time qPCR, respectively. The LINEs, identified as the homologs of LINE2 in other fishes, had a conserved primary sequence and secondary structures of the 3'tail region that was almost identical to that of HAmo SINE. These evidences suggest that HAmo SINEs are active and amplified recently utilizing the enzymatic machinery for retroposition of HAmoL2 through the recognition of higher-order structures of the conserved 42-tail region. We analyzed the possible structures of HAmo SINE that lead to successful amplification in genome and then deduced that HAmo SINE, SmaI SINE and FokI SINE that were similar in sequence each other, were probably generated independently and created by LINE family within the same lineage of a LINE phylogeny in the genomes of different hosts. Conclusion: The presented results show the advantage of the novel method for retroposons isolation and a pair of young SINE family and its partner LINE family in two carp fishes, which strengthened the hypotheses containing the slippage model for initiation of reverse transcription, retropositional parasitism of SINEs on LINEs, the formation of the stem loop structure in 3'tail region of some SINEs and LINEs and the mechanism of template switching in generating new SINE family.

Elasticity, band-gap bowing, and polarization of AlxGa1-xN alloys

Elastic constants, the bulk modulus, Young's modulus, band-gap bowing coefficients, spontaneous and piezoelectric polarizations, and piezoelectric coefficients of hexagonal AlxGa1-xN ternary alloys are calculated using first-principles methods. The fully relaxed structures and the structures subjected to homogeneous biaxial and uniaxial tension are investigated. We show that the biaxial tension in the plane perpendicular to the c axis and the uniaxial tension along the c axis all reduce the bulk modulus, whereas they reduce and enhance Young's modulus, respectively. We find that the biaxial and uniaxial tension can enhance the bowing coefficients. We also find that the biaxial tension can enhance the total polarization, while the uniaxial tension will suppress the total polarization. (C) 2008 American Institute of Physics.

Structure and Electronic Properties of Saturated and Unsaturated Gallium Nitride Nanotubes

The atomic and electronic structures of saturated and unsaturated GaN nanotubes along the [001] direction with (100) lateral facets are studied using first-principles calculations. Atomic relaxation of nanotubes shows that appreciable distortion occurs in the unsaturated nanotubes. All the nanotubes considered, including saturated and unsaturated ones, exhibit semiconducting, with a direct band gap Surface states arisen from the 3-fold-coordinated N and Ga atoms at the lateral facets exist inside the bulklike band gap. When the nanotubes are saturated with hydrogen, these dangling bond bands are removed from the band gap, but the band gap decreases with increasing the wall thickness of the nanotubes.