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1.
In this article, we construct and analyze a residual-based a posteriori error estimator for a quadratic finite volume method (FVM) for solving nonlinear elliptic partial differential equations with homogeneous Dirichlet boundary conditions. We shall prove that the a posteriori error estimator yields the global upper and local lower bounds for the norm error of the FVM. So that the a posteriori error estimator is equivalent to the true error in a certain sense. Numerical experiments are performed to illustrate the theoretical results. 相似文献
2.
ABSTRACTQM(UB3LYP)/MM(AMBER) calculations were performed for the locations of the transition structure (TS) of the oxygen–oxygen (O–O) bond formation in the S4 state of the oxygen-evolving complex (OEC) of photosystem II (PSII). The natural orbital (NO) analysis of the broken-symmetry (BS) solutions was also performed to elucidate the nature of the chemical bonds at TS on the basis of several chemical indices defined by the occupation numbers of NO. The computational results revealed a concerted bond switching (CBS) mechanism for the oxygen–oxygen bond formation coupled with the one-electron transfer (OET) for water oxidation in OEC of PSII. The orbital interaction between the σ-HOMO of the Mn(IV)4–O(5) bond and the π*-LUMO of the Mn(V)1=O(6) bond plays an important role for the concerted O–O bond formation for water oxidation in the CaMn4O6 cluster of OEC of PSII. One electron transfer (OET) from the π-HOMO of the Mn(V)1=O(6) bond to the σ*-LUMO of the Mn(IV)4–O(5) bond occurs for the formation of electron transfer diradical, where the generated anion radical [Mn(IV)4–O(5)]-? part is relaxed to the ?Mn(III)4?…?O(5)- structure and the cation radical [O(6)=Mn(V)1]+ ? part is relaxed to the +O(6)–Mn(IV)1? structure because of the charge-spin separation for the electron-and hole-doped Mn–oxo bonds. Therefore, the local spins are responsible for the one-electron reductions of Mn(IV)4->Mn(III)4 and Mn(V)1->Mn(IV)1. On the other hand, the O(5)- and O(6)+ sites generated undergo the O–O bond formation in the CaMn4O6 cluster. The Ca(II) ion in the cubane- skeleton of the CaMn4O6 cluster assists the above orbital interactions by the lowering of the orbital energy levels of π*-LUMO of Mn(V)1=O(6) and σ*-LUMO of Mn(IV)4–O(5), indicating an important role of its Lewis acidity. Present CBS mechanism for the O–O bond formation coupled with one electron reductions of the high-valent Mn ions is different from the conventional radical coupling (RC) and acid-base (AB) mechanisms for water oxidation in artificial and native photosynthesis systems. The proton-coupled electron transfer (PC-OET) mechanism for the O–O bond formation is also touched in relation to the CBS-OET mechanism. 相似文献
3.
A 1.5-μm eye-safe, 3-D scanning, and compact Mie LIght Detection and Ranging (LIDAR) is presented. The transmitter of the LIDAR is based on a KTA optical parameter oscillator (OPO) resonator. For detecting return signals, an InGaAs APD is used. The all solid-state OPO laser transmitter has the feature of small volume and lightweight, which allows a 165-lb compact eye-safe scanning LIDAR to be constructed. A system simulation using our own model was conducted to direct the system development. A method to solve the problem with small active area APD detectors was developed and described. The preliminary field-test measurement results indicated that the LIDAR has the capability to detect aerosols and clouds in lower atmospheres up to three dimensions. 相似文献
4.
The structure, chemical composition, and magnetic properties of electrochemically deposited nanocrystalline Co-Ni-Fe films
were investigated using a number of techniques. A high saturation magnetic induction up to B
s
= 21 kG was attained. An enhancement of the saturation magnetization compared to the ideal anticipated one was revealed,
which correlated with the nonlinear behavior of the structural phase composition and lattice parameters with the change of
the composition.
The text was submitted by the authors in English. 相似文献
5.
The γcmc values of CTAB-SDS decrease from 63.67 mN/m at 10‡C to 36.38 mN/m at 90‡C, slightly lower than those of either CTAB or SDS.
Correspondingly, the CMC of CTAB-SDS decreases almost by half. The increase of surface activity of CTAB-SDS can be attributed
to the relatively weak electrostatic interaction at high temperature, which is supported by the increase of solubility of
CTAB-SDS with rise in temperature. Catalytic effect on oxidation of toluene derivatives with potassium permanganate follows
the order CTAB-SDS > SDS > CTAB. This is not caused by the dissociative effect of CTAB-SDS with low surface activity at low
temperature, as seen from the fact that almost all oxidative products can be retrieved for different toluene derivatives and
surfactants by mimicking the conditions of reaction. In the emulsifications of toluene derivatives at 90‡C, the time that
turbid water layers of surfactant solutions take to become clear is the same as that of the catalytic effect on oxidation
of toluene derivatives. Thus, it can be inferred that surfactants can improve the oxidation yields of toluene derivatives
by increasing the contact between two reacting phases. 相似文献
6.
Padavattan Govindaswamy Patrick J. Carroll Yurij A. Mozharivskyj Mohan Rao Kollipara 《Journal of Chemical Sciences》2006,118(4):319-326
The reaction of [{(η5-C5Me5)M(μ-Cl)Cl}2] {where M = Rh (1), Ir (2)} with functionalized phosphine viz., diphenyl-2-pyridylphosphine (PPh2Py) in dichloromethane solvent yield neutral ϰ1-P-coordinated rhodium and iridium complexes [(η5-C5Me5)RhCl2(κ1-P-PPh2Py)]3 and [(η5-C5Me5) IrCl2(ϰ1-P-PPh2Py)]4. Reaction of complexes 1 and 2 with the ligand PPh2Py in methanol under reflux give bis-substituted complexes such as [(η5-C5Me5)RhCl(ϰ1-P-PPh2Py)2]+
5 and [(η5-C5Me5)IrCl(ϰ1-P-PPh2Py)2]+
6, whereas stirring in methanol at room temperature gives P-, N-chelating complexes of the type [(η5-C5Me5)RhCl(ϰ2-P-N-PPh2Py)]+ 7 and [(η5-C5Me5)IrCl(ϰ2-P-N-PPh2Py)]+
8. Neutral ϰ1-P-coordinated complexes [(η5-C5Me5)RhCl2(ϰ1-P-PPh2Py)]3 and [(η5-C5Me5)IrCl2(ϰ1-P-PPh2Py)]4 easily undergo conversion to the cationic P-, N-chelating complexes [(η5-C5Me5)RhCl(ϰ2-P-N-PPh2Py)]+
7 and [(η5-C5Me5) IrCl(ϰ2-P, N-PPh2Py)]+
8 on stirring in methanol at room temperature. These complexes are characterized by FT-IR and FT-NMR spectroscopy as well as
analytical methods. The molecular structures of the representative complexes [(η5-C5Me5)RhCl2(ϰ1-P-PPh2Py)]3, [(η5-C5Me5)IrCl2(ϰ1-P-PPh2Py)]4 and hexafluorophosphate salt of complex [(η5-C5Me5)IrCl(ϰ2-P-PPh2Py)2]+
6 are established by single-crystal X-ray diffraction methods 相似文献
7.
The European Physical Journal E - The isothermal gas adsorption of two hexane isomers (n-hexane and cyclohexane) in the mesopores of MCM-41 silica have been investigated by small angle neutron... 相似文献
8.
9.
We investigate theoretically the effects of optical absorption and saturation of the non-linear index of refraction on the
bistability of non-linear distributed feedback structures (NLDFBs). By assuming that the Kerr non-linearity saturates in an
exponential fashion, we obtain for the first time closed-form expressions for the so-called self-phase and cross-phase modulation
terms. Our investigation shows that both absorption and, in particular, saturation significantly affect the bistable properties
of this structure and in many cases eliminate this response completely. In some cases, however, saturation alters the NLDFB's
transfer characteristics in a potentially useful manner. We find that weak levels of saturation may increase the contrast
ratio between the intensities of the high and low bistable states. At increasing levels of saturation, where bistability is
no longer observed, we find regimes where the NLDFB structure could possibly be used for optical amplification.
This revised version was published online in November 2006 with corrections to the Cover Date. 相似文献
10.
The formation of singularities in the three-dimensional Euler equation is investigated. This is done by restricting the number of Fourier modes to a set which allows only for local interactions in wave number space. Starting from an initial large-scale energy distribution, the energy rushes towards smaller scales, forming a universal front independent of initial conditions. The front results in a singularity of the vorticity in finite time, and has scaling form as function of the time difference from the singularity. Using a simplified model, we compute the values of the exponents and the shape of the front analytically. The results are in good agreement with numerical simulations. 相似文献