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1.
Q. Sun Q. Wang X.G. Gong V. Kumar Y. Kawazoe 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,18(1):77-81
We report results of the atomic and electronic structures of Al7C cluster using ab initio molecular dynamics with ultrasoft pseudopotentials and generalized gradient approximation. The lowest energy structure is
found to be the one in which carbon atom occupies an interstitial position in Al7 cluster. The electronic structure shows that the recent observation [Chem. Phys. Lett. 316, 31 (2000)] of magic behavior of Al7C- cluster is due to a large highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) gap which makes Al7C- chemically inert. These results have further led us to the finding of a new neutral magic cluster Al7N which has the same number of valence electrons as in Al7C- and a large HOMO-LUMO gap of 1.99 eV. Further, calculations have been carried out on (Al7N)2 to study interaction between magic clusters.
Received 28 July 2001 相似文献
2.
Guido Wauters Jacques Dewaele Carlo Vandecasteele Richard Dams 《Mikrochimica acta》1989,98(4-6):157-162
Proton activation analysis was used for the determination of cadmium and lead in three sediment reference materials. The method is based on the111,112Cd(p, xn)111 In and the206,207,208Pb(p, xn)206Bi reactions.111In and206Bi were chemically separated by anion exchange. The results obtained were taken into account for the certification of the materials and are in the excellent agreement with the certified values. 相似文献
3.
V.I. Kushch I. Sevostianov L. Mishnaevsky Jr 《International Journal of Solids and Structures》2008,45(18-19):5103-5117
The paper addresses the problem of calculation of the local stress field and effective elastic properties of a unidirectional fiber reinforced composite with anisotropic constituents. For this aim, the representative unit cell approach has been utilized. The micro geometry of the composite is modeled by a periodic structure with a unit cell containing multiple circular fibers. The number of fibers is sufficient to account for the micro structure statistics of composite. A new method based on the multipole expansion technique is developed to obtain the exact series solution for the micro stress field. The method combines the principle of superposition, technique of complex potentials and some new results in the theory of special functions. A proper choice of potentials and new results for their series expansions allow one to reduce the boundary-value problem for the multiple-connected domain to an ordinary, well-posed set of linear algebraic equations. This reduction provides high numerical efficiency of the developed method. Exact expressions for the components of the effective stiffness tensor have been obtained by analytical averaging of the strain and stress fields. 相似文献
4.
The numerical prediction of the fields of inelastic strains (the linear invariant of the tensor of inelastic strains) in thermoset polyester/marble filler composite plates is discussed. A uniformly distributed load is applied to the plates, which lie on a steel base. The strain fields are predicted by means of the boundary element method by using creep test data for the composites and the polyester matrix itself. Identical creep tests were performed for two ages of the materials (1 month and 13 years), which allowed evaluating the aging effect. The study is carried out in two stages. At the first stage, the application of the generalized Maxwell-Gurevich equation to the thermoset matrix/mineral filler composite is demonstrated. The model parameters determined from the experimental creep data is used for the second stage, where the state of inelastic strains in the plates is predicted by applying the boundary element method. The influence of composite formulation (filler content) and physical aging of the polyester matrix on the state of inelastic strains in the plates is shown.__________Russian translation published in Mekhanika Kompozitnykh Materialov, Vol. 41, No. 2, pp. 145–156, March–April, 2005. 相似文献
5.
Random copolymers of poly{(methacrylamide)-co-(vinyl trimethoxysilane)} and poly{(methacrylic acid)-co-(vinyl trimethoxysilane)} were synthesized via a free radical polymerization reaction. Acid catalyzed sol-gel process of tetraethylorthosilicate (TEOS) with aforementioned polymers in the presence of methyl xanthine class of alkaloid like caffeine resulted in the formation of highly transparent monoliths. Solvent extraction of the template leaves behind the recognition sites intact with high selectivity towards the print molecule. The ionic and non-specific adsorptions, which are considered to be the main disadvantages of the molecularly imprinted polymers (MIP), are prevented to a considerable extent by the end capping of surface silanol groups. The template binding efficiencies of MIP were determined by HPLC analysis. 相似文献
6.
Kazuaki Okamoto Suprakas Sinha Ray Masami Okamoto 《Journal of polymer science. Part A, Polymer chemistry》2003,41(24):3160-3172
A series of new poly(butylene succinate) (PBS)/layered silicate nanocomposites were prepared successfully by simple melt extrusion of PBS and organically modified layered silicates (OMLS). Three different types of OMLS were used for the preparation of nanocomposites: two functionalized ammonium salts modified montmorillonite and a phosphonium salt modified saponite. The structure of the nanocomposites in the nanometer scale was characterized with wide-angle X-ray diffraction and transmission electron microscopic observations. With three different types of layered silicates modified with three different types of surfactants, the effect of OMLS in nanocomposites was investigated by focusing on four major aspects: structural analysis, materials properties, melt rheological behavior, and biodegradability. Interestingly, all these nanocomposites exhibited concurrent improvements of material properties when compared with pure PBS. © 2003 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 41: 3160–3172, 2003 相似文献
7.
Numerical simulation aspects, related to low Reynolds number free boundary viscous flows at micro and mesolevel during the resin impregnation stage of the liquid composite moulding process (LCM), are presented in this article. A free boundary program (FBP), developed by the authors, is used to track the movement of the resin front accurately by accounting for the surface tension effects at the boundary. Issues related to the global and local mass conservation (GMC and LMC) are identified and discussed. Unsuitable conditions for LMC and consequently GMC are uncovered at low capillary numbers, and hence a strategy for the numerical simulation of such flows is suggested. FBP encompasses a set of subroutines that are linked to modules in ANSYS. FBP can capture the void formation dynamics based on the analysis developed. We present resin impregnation dynamics in two dimensions. Extension to three dimensions is a subject for further research. Several examples are shown and efficiency of different stabilization techniques are compared. Copyright © 2004 John Wiley & Sons, Ltd. 相似文献
8.
Dong Il Han Hoe Jin Hah Hong-Woo Park Sang Man Koo 《Journal of Sol-Gel Science and Technology》2004,32(1-3):47-51
Composite silica particles were synthesized by a two-step (acid-base) process in an aqueous solution with a mixture of organoalkoxysilane monomers. The two-step process separates the hydrolysis and condensation procedures to easily control condensation rate. In this study, the silane monomers used were phenyltrimethoxysilane (PTMS), vinyltrimethoxysilane (VTMS), methyltrimethoxysilane (MTMS), and tetraethyl-orthosilicate (TEOS). The physical properties of the resultant composite particles were investigated with the change in the molar ratio of monomers. The size of the particles increased with increasing the molar ratio of RaSi(OR)3/RbSi(OR)3 or RaSi(OR)3/TEOS (Ra: phenyl; Rb: vinyl, methyl). 相似文献
9.
Two-Layered Poly-o-phenylenediamine/Polyaniline Composite: Electrosynthesis and Spectroelectrochemical Properties 总被引:1,自引:0,他引:1
E. Yu. Pisarevskaya E. V. Ovsyannikova N. M. Alpatova 《Russian Journal of Electrochemistry》2004,40(9):969-976
Spectroelectrochemical properties of poly-o-phenylenediamine (PPD) and the synthesized composite of PPD and polyaniline—two chemically related polymers containing an amino-substituted benzene ring but having different conduction nature—are studied. The polyaniline synthesis on PPD-modified electrodes involves stages of the reaction initiation, the copolymer formation, and the formation of a polyaniline layer at the copolymer/solution interface. 相似文献
10.
We analyse a model for equilibrium configurations of composite systems of nematic liquid crystal with polymer inclusions, in the presence of an external magnetic field. We assume that the system has a periodic structure, and consider the relaxed problem on the unit length constraint of the nematic director field. The relaxation of the Oseen–Frank energy functional is carried out by including bulk as well as surface energy penalty terms, rendering the problem fully non‐linear. We employ two‐scale convergence methods to obtain effective configurations of the system, as the size of the polymeric inclusions tends to zero. We discuss the minimizers of the effective energies for, both, the constrained as well as the unconstrained models. Copyright © 2004 John Wiley & Sons, Ltd. 相似文献