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排序方式: 共有114条查询结果,搜索用时 234 毫秒
1.
Eckhard Spohr Andrij Trokhymchuk Douglas Henderson 《Journal of Electroanalytical Chemistry》1998,450(2):211
We report molecular dynamics (MD) simulations on the adsorption of water in attractive and repulsive slit pores, where the slit and a bulk region are in contact with each other. Water structure, surface force and adsorption behavior are investigated as a function of the overall density in the bulk region. The gas–liquid transition in both types of pores occurs at similar densities of the bulk region. 相似文献
2.
J. Kalinowski J. Godlewski Z. Dreger 《Applied Physics A: Materials Science & Processing》1985,37(3):179-186
The electroluminescence (EL) study of anthracene and tetracene-doped anthracene films deposited by a vacuum evaporation onto a substrate at temperatureT
0=–60 °C is reported. Such films show high resistence to electrical breakdown so that their EL behaviour at high electric fields up to above 106 V/cm could be investigated. The high-field EL is interpreted in terms of electron-hole recombination mechanisms with creation of emitting singlet excitons; the electron and hole concentration being limited by injection at metal contacts and by field-independent carrier velocities. The theoretical expression for current density follows the experimental data for fields above 4×105 V/cm at room temperature and the EL intensity is predicted to be a power function of the measured current. It is suggested that in pure anthracene layers the power is determined by the contact injection conditions, i.e. by barrier heights and the effective masses of holes and electrons. In the doped films a guest molecules-induced energy trap distribution leads to a decrease of the power as confirmed by the experimental plots of the host EL intensity versus current density.The work supported in part by the Polish Academy of Sciences under Program MR.I.9 相似文献
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Andrij Stetskiv Beata Rozdzynska‐Kielbik Volodymyr Pavlyuk 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(7):683-688
A new ternary dithulium hexacobalt icosastannide, Tm2.22Co6Sn20, and a new quaternary thulium dilithium hexacobalt icosastannide, TmLi2Co6Sn20, crystallize as disordered variants of the binary cubic Cr23C6 structure type (cF116). 48 Sn atoms occupy sites of m.m2 symmetry, 32 Sn atoms sites of .3m symmetry, 24 Co atoms sites of 4m.m symmetry, eight Li (or Tm in the case of the ternary phase) atoms sites of symmetry and four Tm atoms sites of symmetry. The environment of one Tm atom is an 18‐vertex polyhedron and that of the second Tm (or Li) atom is a 16‐vertex polyhedron. Tetragonal antiprismatic coordination is observed for the Co atoms. Two Sn atoms are enclosed in a heavily deformed bicapped hexagonal prism and a monocapped hexagonal prism, respectively, and the environment of the third Sn atom is a 12‐vertex polyhedron. The electronic structures of both title compounds were calculated using the tight‐binding linear muffin‐tin orbital method in the atomic spheres approximation (TB–LMTO–ASA). Metallic bonding is dominant in these compounds, but the presence of Sn—Sn covalent dumbbells is also observed. 相似文献
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Plate impact experiments on the (210), (100), and (111) planes were performed to examine the role of crystalline anisotropy on the shock-induced decomposition of cyclotrimethylenetrinitramine (RDX) crystals. Time-resolved emission spectroscopy was used to probe the decomposition of single crystals shocked to peak stresses ranging between 7 and 20 GPa. Emission produced by decomposition intermediates was analyzed in terms of induction time to emission, emission intensity, and the emission spectra shapes as a function of stress and time. Utilizing these features, we found that the shock-induced decomposition of RDX crystals exhibits considerable anisotropy. Crystals shocked on the (210) and (100) planes were more sensitive to decomposition than crystals shocked on the (111) plane. The possible sources of the observed anisotropy are discussed with regard to the inelastic deformation mechanisms of shocked RDX. Our results suggest that, despite the anisotropy observed for shock initiation, decomposition pathways for all three orientations are similar. 相似文献
7.
Yurko Duda Ian Garcia Andrij Trokhymchuk Douglas Henderson 《Molecular physics》2013,111(17):1287-1293
The structure of a starlike molecule (SLM) fluid with four arms of different length is studied by applying the associative Percus–Yevick integral equation (IE) theory and canonical Monte Carlo (MC) simulations. In the IE study the SLM fluid is modelled by a fluid of hard spheres with four associative sites on each sphere while the MC has been performed for a freely-joined tangent hard sphere fluid. The total radial distribution functions have been calculated in both approaches for different volume fraction regimes and different arm lengths. It is shown that the associative IE theory predicts the structure of SLM fluid best for relatively long arms and at high densities. Additionally, the dependence of the SLM centre–centre correlations on the functionality and fluid particle density has been analysed using the MC results. 相似文献
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Mukesh Agrawal Andrij Pich Nikolaos E. Zafeiropoulos Manfred Stamm 《Colloid and polymer science》2008,286(5):593-601
Submicron hollow spheres are an interesting class of materials that receive significant attention nowadays. Closed and mechanically
robust homogeneous hollow titania microspheres with as much shell thickness as 130 nm were fabricated by coating polystyrene
beads with titania nanoparticles using sol–gel chemistry and subsequently removing the core either via heating or a chemical
dissolution process. The thickness of the titania shell deposited on polystyrene core was finely tuned between 100 and 130 nm
by varying the concentration of titania precursor, i.e., Ti(OEt)4 salt from 0.5 to 2 mM during the coating process. The obtained hybrid core–shell particles and hollow microspheres were characterized
by scanning electron microscopy, transmission electron microscopy, infrared spectroscopy, X-ray diffraction, and thermo-gravimetric
analysis. The approach employed is well suited to the preparation of titania-coated polystyrene hybrid particles and hollow
titania spheres, which can find their applications as novel building blocks with unique optical properties for fabrication
of advanced materials, catalyst, and drug delivery system. 相似文献