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81.
Equilibrium geometries, interaction energies, and charge transfer for the intermolecular interactions between BrF and HnX (HF, H2O, and NH3) were studied at the MP2/6-311++G(3d,3p) level. The halogen-bonded geometry and hydrogen-bonded geometry are observed in these interactions. The calculated interaction energies show that the halogen-bonded structures are more stable than the corresponding hydrogen-bonded structures. To study the nature of the intermolecular interactions, symmetry-adapted perturbation theory (SAPT) calculations were carried out and the results indicate that the halogen bonding interactions are dominantly inductive energy in nature, while electrostatic energy governs the hydrogen bonding interactions. 相似文献
82.
L.?S.?Roman R.?M.?Q.?Mello F.?Cunha I.?A.?HümmelgenEmail author 《Journal of Solid State Electrochemistry》2004,8(2):118-121
We report the use of sulfonated polyaniline, SPAN, as a positive charge transporting layer in organic electronic devices, demonstrating that it can be used to significantly improve injection into conjugated polymers. The introduction of an intermediate SPAN layer improves device rectification, even when low-work-function anode materials such as tin oxide are used. 相似文献
83.
For the first time, charge transfer (CT) co-polymerization of styrene and methyl methacrylate, promoted by hydroquinone (HQ) at various feed compositions, has been achieved in a hydrophobic ionic liquid. The co-polymers have been characterized for thermal and molecular weight properties. The molecular weights obtained for the co-polymers made in ionic liquid were found to be slightly lower than the corresponding polymers synthesized in conventional solvent. The reactivity ratios of the co-polymers have been computed and compared with conventional CT polymerization. The reactivity ratios of Sty-MMA indicate that the co-polymerization has a tendency to alternate and to produce a higher styrene content in the co-polymers. The numerical values of the inverse of r1 and r2 indicate that both monomer radicals have a distinct cross propagation tendency. 相似文献
84.
Harald Stueger Markus Braunwarth Gottfried Fuerpass Judith Baumgartner Robert Saf 《Monatshefte für Chemie / Chemical Monthly》2006,137(5):595-603
Summary. The previously unknown ruthenio disilanes Rp–Si2Me4–C6H4X (Rp = η5-C5H5Ru(CO)2; X = H, Br, –CHO, CH=C(CN)2) were synthesized from ClSi2Me4C6H4X (X = H, Br) and Rp− using conventional chemical methods. Trends in the UV/Vis absorption spectra indicate strong electronic coupling within the
Rp–Si–Si–Caryl fragment and, therefore, closely resemble the ones observed for the corresponding iron complexes. The four compounds however,
were shown to be less sensitive towards UV irradiation. The crystal structure of Rp–Si2Me4–C6H4CH=C(CN)2 was determined by X-ray diffraction and exhibits an all-trans-array of the Ru–Si–Si–Caryl moiety, what is a basic requirement for optimal through-bond interaction. 相似文献
85.
聚1-氨基蒽醌在二次锂电池正极材料中的应用 总被引:4,自引:0,他引:4
采用化学方法合成聚1-氨基蒽醌并用于二次锂电池正极材料,通过红外光谱、扫描电镜、粒度测试、循环伏安以及充放电测试等方法对材料的官能团结构、微观形貌、颗粒大小以及电化学性能等进行了研究与分析.实验表明,与金属锂组成二次锂电池后,聚1-氨基蒽醌达到了218.3 mAh•g-1的首次放电容量,经过25次循环后仍可保持较高的充放电效率.由于材料具有较高的能量密度且不含对环境有污染的元素S,因此是二次锂电池非常有希望的正极材料. 相似文献
86.
Monte Carlo simulations of the bond fluctuation model of symmetrical polymer blends confined between two neutral repulsive walls are presented for chain lengthN
A=N
B=32 and a wide range of film thicknessD (fromD=8 toD=48 in units of the lattice spacing). The critical temperaturesT
c
(D) of unmixing are located by finite-size scaling methods, and it is shown that
, wherev
30.63 is the correlation length exponent of the three-dimensional Ising model universality class. Contrary to this result, it is argued that the critical behavior of the films is ruled by two-dimensional exponents, e.g., the coexistence curve (difference in volume fraction of A-rich and A-poor phases) scales as
, where
2 is the critical exponent of the two-dimensional Ising universality class (
2=1/8). Since for largeD this asymptotic critical behavior is confined to an extremely narrow vicinity ofT
c
(D), one observes in practice effective exponents which gradually cross over from
2 to
3 with increasing film thickness. This anomalous flattening of the coexistence curve should be observable experimentally. 相似文献
87.
G. M. Molchan 《Journal of statistical physics》1995,78(3-4):701-730
We present a method for the derivation of the generating function and computation of critical exponents for several cluster models (staircase, bar-graph, and directed column-convex polygons, as well as partially directed self-avoiding walks), starting with nonlinear functional equations for the generating function. By linearizing these equations, we first give a derivation of the generating functions. The nonlinear equations are further used to compute the thermodynamic critical exponents via a formal perturbation ansatz. Alternatively, taking the continuum limit leads to nonlinear differential equations, from which one can extract the scaling function. We find that all the above models are in the same universality class with exponents
u
=-1/2,
i
=-1/3, and =2/3. All models have as their scaling function the logarithmic derivative of the Airy function. 相似文献
88.
Malte Henkel 《Journal of statistical physics》1994,75(5-6):1023-1061
The extension of strongly anisotropic or dynamical scaling to local scale invariance is investigated. For the special case of an anisotropy or dynamical exponent =z=2, the group of local scale transformation considered is the Schrödinger group, which can be obtained as the nonrelativistic limit of the conformal group. The requirement of Schrödinger invariance determines the two-point function in the bulk and reduces the three-point function to a scaling form of a single variable. Scaling forms are also derived for the two-point function close to a free surface which can be either spacelike or timelike. These results are reproduced in several exactly solvable statistical systems, namely the kinetic Ising model with Glauber dynamics, lattice diffusion, Lifshitz points in the spherical model, and critical dynamics of the spherical model with a nonconserved order parameter. For generic values of , evidence from higher-order Lifshitz points in the spherical model and from directed percolation suggests a simple scaling form of the two-point function. 相似文献
89.
We consider the covariance matrix,G
mm
=q
2<(x,m);(y,m)>, of thed-dimensionalq-states Potts model, rewriting it in the random cluster representation of Fortuin and Kasteleyn. In any of theq ordered phases, we identify the eigenvalues of this matrix both in terms of representations of the unbroken symmetry group of the model and in terms of random cluster connectivities and covariances, thereby attributing algebraic significance to these stochastic geometric quantities. We also show that the correlation length corresponding to the decay rate of one of the eigenvalues is the same as the inverse decay rate of the diameter of finite clusers. For dimensiond=2, we show that this correlation length and the correlation length of the two-point function with free boundary conditions at the corresponding dual temperature are equal up to a factor of two. For systems with first-order transitions, this relation helps to resolve certain inconsistencies between recent exact and numerical work on correlation lengths at the self-dual point o. For systems with second order transitions, this relation implies the equality of the correlation length exponents from above and below threshold, as well as an amplitude ratio of two. In the course of proving the above results, we establish several properties of independent interest, including left continuity of the inverse correlation length with free boundary conditions and upper semicontinuity of the decay rate for finite clusters in all dimensions, and left continuity of the two-dimensional free boundary condition percolation probability at o. We also introduce DLR equations for the random cluster model and use them to establish ergodicity of the free measure. In order to prove these results, we introduce a new class of events which we call decoupling events and two inequalities for these events. The first is similar to the FKG inequality, but holds for events which are neither increasing nor decreasing; the second is similar to the van den Berg-Kesten inequality in standard percolation. Both inequalities hold for an arbitrary FKG measure. 相似文献
90.
We comment on the analysis of the critical behavior of a layered driven diffusive system recently done by Achahbar and Marro. We discuss why we believe their method of taking the thermodynamic limit and determining the order-parameter exponent leads to unreliable estimates. 相似文献