ESTIMATION OF THE ONE-PHASE STRUCTURE SEMINVARIANTS IN THE SINGLE ISOMORPHOUS REPLACEMENT CASE - AN APPLICATION OF HAUPTMANS DISTRIBUTION

A method for estimating the one-phase structure seminvariants (OPSSs) having values of 0 or pi has been proposed on the basis of the probabilistic theory of the three-phase structure invariants for a pair of isomorphous structures [Hauptman (1982). Acta Cryst. A38, 289-294]. The test calculations using error-free diffraction data of protein cytochrome c(550) and its PtCl42- derivative show that reliable estimates of a number of the OPSSs can be obtained. The reliability of the estimation increases with the increase of the differences between diffraction intensities of the native protein and its heavy-atom derivative. A means to estimate the parameters of the distribution from the diffraction ratio is suggested.

General expression for probabilistic estimation of multiphase structure invariants in the case of a native protein and multiple derivatives. Application to estimates of the three-phase structure invariants

Concise probabilistic formulae with definite crystallographic implications are obtained from the distribution for eight three-phase structure invariants (3PSIs) in the case of a native protein and a heavy-atom derivative [Hauptman (1982). Acta Cryst. A38, 289-294] and from the distribution for 27 3PSIs in the case of a native and two derivatives [Fortier, Weeks & Hauptman (1984). Acta Cryst. A40, 646-651]. The main results of the probabilistic formulae for the four-phase structure invariants are presented and compared with those for the 3PSIs. The analysis directly leads to a general formula of probabilistic estimation for the n-phase structure invariants in the case of a native and m derivatives. The factors affecting the estimated accuracy of the 3PSIs are examined using the diffraction data from a moderate-sized protein. A method to estimate a set of the large-modulus invariants, each corresponding to one of the eight 3PSIs, that has the largest \Delta\ values and relatively large structure-factor moduli between the native and derivative is suggested, which remarkably improves the accuracy, and thus a phasing procedure making full use of all eight 3PSIs is proposed.

复杂介质中地震波场数值模拟研究——基于广义正交多项式迭积微分算子法

In this paper, we propose a new numerical modeling method – Convolutional Forsyte Polynomial Differentiator (CFPD), aimed at simulating seismic wave propagation in complex media with high efficiency and accuracy individually owned by short-scheme finite differentiator and general convolutional polynomial method. By adjusting the operator length and optimizing the operator coefficient, both global and local informations can be easily incorporated into the wavefield which is important to invert the undersurface geological structure. The key issue in this paper is to introduce the convolutional differentiator based on Forsyte generalized orthogonal polynomial in mathematics into the spatial differentiation of the first velocity-stress equation. To match the high accuracy of the spatial differentiator, this method in the time coordinate adopts staggered grid finite difference instead of conventional finite difference to model seismic wave propagation in heterogeneous media. To attenuate the reflection artifacts caused by artificial boundary, Perfectly Matched Layer (PML) absorbing boundary is also being considered in the method to deal with boundary problem due to its advantage of automatically handling large-angle emission. The PML formula for acoustic equation and first-order velocity-stress equation are also derived in this paper. There is little difference to implement the PML boundary condition in all kind of wave equations, but in Biot media, special attenuation factors should be taken. Numerical results demonstrate that the PML boundary condition is better than Cerjan absorbing boundary condition which makes it more suitable to hand the artificial boundary reflection. Based on the theories of anisotropy, Biot two-phase media and viscous-elasticity, this paper constructs the constitutive relationship for viscous-elastic and two-phase media, and further derives the first-order velocity-stress equation for 3D viscous-elastic and two-phase media. Numerical modeling using CFPD method is carried out in the above-mentioned media. The results modeled in the viscous-elastic media and the anisotropic pore elastic media can better explain wave phenomena of the true earth media, and can also prove that CFPD is a useful numerical tool to study the wave propagation in complex media.

基于广义正交多项式迭积微分算子的地震波场数值模拟研究

Seismic Numerical Modeling is one of bases of the Exploratory Seismology and Academic Seismology, also is a research field in great demand. Essence of seismic numerical modeling is to assume that structure and parameters of the underground media model are known, simulate the wave-field and calculate the numerical seismic record that should be observed. Seismic numerical modeling is not only a means to know the seismic wave-field in complex inhomogeneous media, but also a test to the application effect by all kinds of methods. There are many seismic numerical modeling methods, each method has its own merits and drawbacks. During the forward modeling, the computation precision and the efficiency are two pivotal questions to evaluate the validity and superiority of the method. The target of my dissertation is to find a new method to possibly improve the computation precision and efficiency, and apply the new forward method to modeling the wave-field in the complex inhomogeneous media. Convolutional Forsyte polynomial differentiator (CFPD) approach developed in this dissertation is robust and efficient, it shares some of the advantages of the high precision of generalized orthogonal polynomial and the high speed of the short operator finite-difference. By adjusting the operator length and optimizing the operator coefficient, the method can involve whole and local information of the wave-field. One of main tasks of the dissertation is to develop a creative, generalized and high precision method. The author introduce convolutional Forsyte polynomial differentiator to calculate the spatial derivative of seismic wave equation, and apply the time staggered grid finite-difference which can better meet the high precision of the convolutional differentiator to substitute the conventional finite-difference to calculate the time derivative of seismic wave equation, then creating a new forward method to modeling the wave-field in complex inhomogeneous media. Comparing with Fourier pseudo-spectral method, Chebyshev pseudo-spectral method, staggered- grid finite difference method and finite element method, convolutional Forsyte polynomial differentiator (CFPD) method has many advantages: 1. Comparing with Fourier pseudo-spectral method. Fourier pseudo-spectral method (FPS) is a local operator, its results have Gibbs effects when the media parameters change, then arose great errors. Therefore, Fourier pseudo-spectral method can not deal with special complex and random heterogeneous media. But convolutional Forsyte polynomial differentiator method can cover global and local information. So for complex inhomogeneous media, CFPD is more efficient. 2. Comparing with staggered-grid high-order finite-difference method, CFPD takes less dots than FD at single wave length, and the number does not increase with the widening of the studying area. 3. Comparing with Chebyshev pseudo-spectral method (CPS). The calculation region of Chebyshev pseudo-spectral method is fixed in , under the condition of unchangeable precision, the augmentation of calculation is unacceptable. Thus Chebyshev pseudo-spectral method is inapplicable to large area. CFPD method is more applicable to large area. 4. Comparing with finite element method (FE), CFPD can use lager grids. The other task of this dissertation is to study 2.5 dimension (2.5D) seismic wave-field. The author reviews the development and present situation of 2.5D problem, expatiates the essentiality of studying the 2.5D problem, apply CFPD method to simulate the seismic wave-field in 2.5D inhomogeneous media. The results indicate that 2.5D numerical modeling is efficient to simulate one of the sections of 3D media, 2.5D calculation is much less time-consuming than 3D calculation, and the wave dispersion of 2.5D modeling is obviously less than that of 3D modeling. Question on applying time staggered-grid convolutional differentiator based on CFPD to modeling 2.5D complex inhomogeneous media was not studied by any geophysicists before, it is a fire-new creation absolutely. The theory and practices prove that the new method can efficiently model the seismic wave-field in complex media. Proposing and developing this new method can provide more choices to study the seismic wave-field modeling, seismic wave migration, seismic inversion, and seismic wave imaging.

Algorithm of far-field centre estimation based on phase-only matched filter

Estimation of the far-field centre is carried out in beam auto-alignment. In this paper, the features of the far-field of a square beam are presented. Based on these features, a phase-only matched filter is designed, and the algorithm of centre estimation is developed. Using the simulated images with different kinds of noise and the 40 test images that are taken in sequence, the accuracy of this algorithm is estimated. Results show that the error is no more than one pixel for simulated noise images with a 99% probability, and the stability is restricted within one pixel for test images. Using the improved algorithm, the consumed time is reduced to 0.049 s.

Estimation of individual phases from the four-phase structure invariants in the single isomorphous replacement case

The probability distribution of the four-phase invariants in the case of single isomorphous replacement has been developed to estimate some individual phases. An example of its application to obtain the phases having special values of 0, pi or +/-pi /2 is given for a known protein structure in space group P2(1)2(1)2(1). The phasing procedure includes the determination of starting phases and an iterative calculation. The initial values of starting phases, which are required by the formula, can be obtained from the estimate of one-phase seminvariants and by specifying the origin and enantiomorph. In addition, the calculations lead to two sets of possible phases for each type of reflection by assigning arbitrarily an initial phase value. The present method provides a possibility for the multisolution technique to increase greatly the number of known phases while keeping the number of the trials quite small.

An exact solution for the three-phase piezoelectric cylinder model under antiplane shear and its applications to piezoelectric composites

A three-phase piezoelectric cylinder model is proposed and an exact solution is obtained for the model under a farfield antiplane mechanical load and a far-field inplane electrical load. The three-phase model can serve as a fiber/interphase layer/matrix model, in terms of which a lot of interesting mechanical and electrical coupling phenomena induced by the interphase layer are revealed. It is found that much more serious stress and electrical field concentrations occur in the model with the interphase layer than those without any interphase layer. The three-phase model can also serve as a fiber/matrix/composite model, in terms of which a generalized self-consistent approach is developed for predicting the effective electroelastic moduli of piezoelectric composites. Numerical examples are given and discussed in detail.

A generalized self-consistent method accounting for fiber section shape

A three-phase confocal elliptical cylinder model is proposed for fiber-reinforced composites, in terms of which a generalized self-consistent method is developed for fiber-reinforced composites accounting for variations in fiber section shapes and randomness in fiber section orientation. The reasonableness of the fiber distribution function in the present model is shown. The dilute, self-consistent, differential and Mori-Tanaka methods are also extended to consider randomness in fiber section orientation in a statistical sense. A full comparison is made between various micromechanics methods and with the Hashin and Shtrikman's bounds. The present method provides convergent and reasonable results for a full range of variations in fiber section shapes (from circular fibers to ribbons), for a complete spectrum of the fiber volume fraction (from 0 to 1, and the latter limit shows the correct asymptotic behavior in the fully packed case) and for extreme types of the inclusion phases (from voids to rigid inclusions). A very different dependence of the five effective moduli on fiber section shapes is theoretically predicted, and it provides a reasonable explanation on the poor correlation between previous theory and experiment in the case of longitudinal shear modulus.

A further discussion on basic equations for two-phase flow: On collision stress of solid phase

The following points are argued: (i) there are two independent kinds of interaction on interfaces, i.e. the interaction between phases and the collision interaction, and the jump relations on interfaces can accordingly be resolved; (ii) the stress in a particle can also be divided into background stress and collision stress corresponding to the two kinds of interaction on interfaces respectively; (iii) the collision stress, in fact, has no jump on interface, so the averaged value of its derivative is equal to the derivative of its averaged value; (iv) the stress of solid phase in the basic equations for two\|phase flow should include the collision stress, while the stress in the expression of the inter\|phase force contains the background one only. Based on the arguments, the strict method for deriving the equations for two\|phase flow developed by Drew, Ishii et al. is generalized to the dense two\|phase flow, which involves the effect of collision stress.

Fatigue crack-growth rate in ferrite martensite dual-phase steel

An empirical study is made on the fatigue crack growth rate in ferrite-martensite dual-phase (FMDP) steel. Particular attention is given to the effect of ferrite content in the range of 24.2% to 41.5% where good fatigue resistance was found at 33.8%. Variations in ferrite content did not affect the crack growth rate when plotted against the effective stress intensity factor range  which was assumed to follow a linear relation with the crack tip stress intensity factor range ΔK. A high  corresponds to uniformly distributed small size ferrite and martensite. No other appreciable correlation could be ralated to the microstructure morphology of the FMDP steel. The closure stress intensity factor , however, is affected by the ferrite content with  reaching a maximum value of 0.7. In general, crack growth followed the interphase between the martensite and ferrite.

Dividing the fatigue crack growth process into Stage I and II where the former would be highly sensitive to changes in ΔK and the latter would increase with ΔK depending on the  ratio. The same data when correlated with the strain energy density factor range ΔS showed negligible dependence on mean stress or R ratio for Stage I crack growth. A parameter α involving the ratio of ultimate stress to yield stress, percent reduction of area and R is introduced for Stage II crack growth so that the  data for different R would collapse onto a single curve with a narrow scatter band when plotted against αΔS.

Number of phase levels of a Talbot array illuminator

The number of phase levels of a Talbot array illuminator is an important factor in the estimation of practical fabrication complexity and cost. We show that the number it) of phase levels of a Talbot array illuminator has a simple relationship to the prime number. When there is an alternative pi -phase modulation in the output array, the relations are similar. (C) 2001 Optical Society of America OCIS codes: 070.6760, 050.1950, 050.1980.

Spin-Hall effect in the generalized honeycomb lattice with Rashba spin-orbit interaction

We study the spin-Hall effect in a generalized honeycomb lattice, which is described by a tight-binding Hamiltonian including the Rashba spin-orbit coupling and inversion-symmetry breaking terms brought about by a uniaxial pressure. The calculated spin-Hall conductance displays a series of exact or approximate plateaus for isotropic or anisotropic hopping integral parameters, respectively. We show that these plateaus are a consequence of the various Fermi-surface topologies when tuning epsilon(F). For the isotropic case, a consistent two-band analysis, as well as a Berry-phase interpretation. are also given. (C) 2009 Elsevier B.V. All rights reserved.

Practical Evaluation of Security against Generalized Interpolation Attack

Interpolation attack was presented by Jakobsen and Knudsen at FSE'97. Interpolation attack is effective against ciphers that have a certain algebraic structure like the PURE cipher which is a prototype cipher, but it is difficult to apply the attack to real-world ciphers. This difficulty is due to the difficulty of deriving a low degree polynomial relation between ciphertexts and plaintexts. In other words, it is difficult to evaluate the security against interpolation attack. This paper generalizes the interpolation attack. The generalization makes easier to evaluate the security against interpolation attack. We call the generalized interpolation attack linear sum attack. We present an algorithm that evaluates the security of byte-oriented ciphers against linear sum attack. Moreover, we show the relationship between linear sum attack and higher order differential attack. In addition, we show the security of CRYPTON, E2, and RIJNDAEL against linear sum attack using the algorithm.