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991.
在矢势与标势相等的情况下,对Hartmann势加新环型势的Klein-Gordon方程精确求解.给出了归一化的角向和径向波函数,同时获得了能谱方程. 相似文献
992.
利用相对论平均场理论,考虑了σ*,Ф介子及重子八重态{N,P,A,∑^-,∑0,∑+,Ξ^-,Ξ^0},研究了中子星的性质.发现当考虑了σ*,Ф介子的贡献时,超子出现的临界重子数密度降低了,超子数目增加了,超子星的转变密度poH降低了,物态方程变软,最大质量变小而相应的中子星半径增大,中子星的中心重子数密度、中心能量密度和中心压强均降低. 相似文献
993.
Ahmadreza F. GhobadiJ. Richard Elliott 《Fluid Phase Equilibria》2011,306(1):57-66
SAFT models are generally written as a perturbation series of the Helmholtz energy with reciprocal temperature as the argument. The perturbation coefficients are then functions of density and molecular size. The variation of the perturbation coefficients with molecular size is given primarily by Wertheim's theory [6], [7], [8] and [9], but there may be additional variations as in the PC-SAFT model. In the present work, we compare the characterization of perturbation coefficients inferred from PC-SAFT to those derived from molecular simulations.The molecular simulations are based on Discontinuous Molecular Dynamics (DMD) and second order Thermodynamic Perturbation Theory (TPT). DMD simulation is applied to the repulsive part of the potential model with molecular details like fused hard spheres for the interaction sites and 110° bond angles. The thermodynamic effects of disperse attractions are treated by rigorous application of TPT. The present work re-examines the related work of Elliott and Gray [35] in the low density and critical regions, focusing on n-alkanes with carbon numbers ranging from 3 to 80.We find that SAFT theory overestimates the repulsive contribution (A0) and underestimates the first order contribution (A1) of Helmholtz energy relative to simulation. Nevertheless, the correlations are qualitatively reasonable. Significant inconsistencies arise when considering the second order contribution (A2). For example, the PC-SAFT characterization of A2 becomes larger than A1 in the low density, long chain limit, raising concerns about the convergence of the series. Furthermore, fluctuations are underestimated in the critical region and overestimated in the liquid region. In each case, we can suggest improved characterizations. Altogether, these results suggest ways to modify the SAFT formalism to achieve greater consistency between atomistic and coarse-grained models. 相似文献
994.
From literature data presently available, the decomposition temperature and the nature of the decomposition reaction of the ternary compound α-AlFeSi (also designated as αH or τ5) are not clearly identified. Moreover, some uncertainties remain concerning its crystal structure. The crystallographic structure and thermochemical behaviour of the ternary compound α-AlFeSi were meticulously studied. The crystal structure of α-AlFeSi was examined at room temperature from X-ray single crystal intensity data. It presents hexagonal symmetry, space group P63/mmc with unit cell parameters (293 K) a=12.345(2) Å and c=26.210(3) Å (V=3459 Å3). The average chemical formula obtained from refinement is Al7.1Fe2Si. From isothermal reaction-diffusion experiments and Differential Thermal Analysis, the title compound decomposes peritectically upon heating into θ-Fe4Al13(Si), γ-Al3FeSi and a ternary Al-rich liquid. Under atmospheric pressure, the temperature of this reversible transformation has been determined to be 772±12 °C. 相似文献
995.
In situ variable temperature XRD (VT-XRD) measurements on the transformation of nano-precursors to LaNiO phases are presented. Experimental results showed that LaNiO3 and La2NiO4 phases were formed at ca. 700 °C via the reaction of La2O3 and NiO (from the initial nano-precursors), where a relatively low temperature of 700 °C was found for the synthesis of La2NiO4. The formation of La3Ni2O7 at higher temperature (up to 1150 °C) appeared to proceed through a further reaction of La2NiO4 with unreacted NiO, whilst the formation of La4Ni3O10 (at 1075 °C) proceeded via a further decomposition of LaNiO3. Although phase pure La3Ni2O7 and La4Ni3O10 were not directly obtained under the processing conditions herein, the results of this study allow for a better understanding of formation pathways, particularly for the higher order La-Ni-O phases. 相似文献
996.
Thomas Harmening Constanze M. Fehse Rainer Pöttgen 《Journal of solid state chemistry》2011,184(12):3303-3309
The silicides ScTSi (T=Fe, Co, Ni, Cu, Ru, Rh, Pd, Ir, Pt) were synthesized by arc-melting and characterized by X-ray powder diffraction. The structures of ScCoSi, ScRuSi, ScPdSi, and ScIrSi were refined from single crystal diffractometer data. These silicides crystallize with the TiNiSi type, space group Pnma. No systematic influences of the 45Sc isotropic magnetic shift and nuclear electric quadrupolar coupling parameters on various structural distortion parameters calculated from the crystal structure data can be detected. 45Sc MAS-NMR data suggest systematic trends in the local electronic structure probed by the scandium atoms: both the electric field gradients and the isotropic magnetic shifts relative to a 0.2 M aqueous Sc(NO3)3 solution decrease with increasing valence electron concentration and within each T group the isotropic magnetic shift decreases monotonically with increasing atomic number. The 45Sc nuclear electric quadrupolar coupling constants are generally well reproduced by quantum mechanical electric field gradient calculations using the WIEN2k code. 相似文献
997.
Raoul Mens Sabine Bertho Sylvain Chambon Jan D'Haen Laurence Lutsen Jean Manca Jan Gelan Dirk Vanderzande Peter Adriaensens 《Journal of polymer science. Part A, Polymer chemistry》2011,49(7):1699-1707
The optimization and control of the nanomorphology of thin films used as active layer in bulk heterojunction (BHJ) plastic solar cells is of key importance for a better understanding of the photovoltaic mechanisms and for increasing the device performances. Hereto, solid‐state NMR relaxation experiments have been evaluated to describe the film morphology of one of the “work‐horse” systems poly(2‐methoxy‐5‐(3′,7′‐dimethyloctyloxy)‐1,4‐phenylene‐vinylene)/[6, 6]‐phenyl‐C61butyric acid methyl ester (MDMO‐PPV/PCBM) in a quantitative way. Attention is focused on the influence of the processing solvent (toluene vs. chlorobenzene), the blend composition, and the casting technique, that is, spin coating versus doctor blading. It is demonstrated that independently of the solvent and casting technique, part of the PCBM becomes phase separated from the mixed phase. Whereas casting from toluene results in the development of well‐defined PCBM crystallites, casting from chlorobenzene leads to the formation of PCBM‐rich domains that contain substructures of weakly organized PCBM nanoclusters. The amount and physico‐chemical state of the phase separated PCBM is quantified by solid‐state NMR relaxation times experiments. © 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011 相似文献
998.
An example of morphology‐steered chemistry of cyclic oligomers with the example of polyamide‐4,6 (PA46) is discussed in this article. The cyclic oligoamide profiles of solid‐state post condensed PA46 show an unusual maximum for intermediate cycles consisting of 10 and 12 amide groups, which are formed in the initial stage of solid state post condensation. This is explained from the short chain length at the start of the post condensation, the preorganization of linear oligomers in the lamellar crystal structure, and the occurrence of amide units in the PA46 lamellar folds. Further the development of the cyclic oligomers up to the cyclic hexadecamide is followed on heating the base polymer in the melt at 310 °C, where it showed to react back to the theoretical Jacobsen and Stockmayer distribution. © 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011 相似文献
999.
1000.
The old controversial idea of structures in molten amorphous polymers is being accepted with theoretical and experimental evidence. Wool's twinkling fractal theory of the glass transition and recent atomic force micrographs are convincing proof of the dynamic, solid aggregate presence below and above Tg. This article offers detailed analysis of the experimental data from high‐pressure dilatometry, as well as from the oscillatory shear tests in the glassy and the molten state of polystyrenes. The results indicate the presence of a transient structure at T > Tg; transient as it depends on the structure of the vitreous polymer and the rate of heating it across Tg. Thus, molten polymer is not always at the thermodynamic equilibrium. © 2011 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 49: 1369–1380, 2011 相似文献