A ionization theory based on united and separated atom model

The direct Coulomb ionization process can be generally well described by the ECPSSR theory, which bases on the perturbed-stationary- state(PSS) and accounts for the energy-loss, Coulomb-deflection, and relativistic effects. But the ECPSSR calculation has significant deviations for heavy projectile at low impinging energies. In this paper we propose a new modified ECPSSR theory, i.e. MECUSAR, in which PSS is replaced by an united and separated atom model, and molecule-orbit effect is considered. The MECUSAR calculations give better agreement with the experimental data at lower impinging energies, and agree with the ECPSSR calculations at high energies. By using OBKN (Oppenheimer-Brinkman-Kramers formulas of Nikolaev) theory to describe the contribution of the electron capture, we further modified the proposed MECUSAR theory, and calculated the target ionization cross sections for different charge states of the projectile.

Microscopic examination of NpNn dominance in the evolution of nuclear structure

The proton-neutron interaction in determining the evolution of nuclear structure has been studied by using the Brillouin-Wigner perturbation expansion. The particle-hole and particle-particle p-n interactions are unifiedly described in the theory. The obtained formulas of level energies and excitation energies scaled in the small- and large-NpNn limits can well explain the linearity of the extracted proton-neutron interaction energies and the attenuation of the 2(1)(+) excitation energies against the valence nucleon product NpNn for five mass regions from A = 100-200.

Alpha-decay for heavy nuclei in the ground and isomeric states

The alpha-decay half-lives of nuclei in the ground states and Isomeric states have been calculated within the WKB approximation and Royer's formulas. The barrier in the quasimolecular shape path is determined within a generalized liquid drop model (GLDM). in which the centrifugal potential energy has been introduced to study the unfavored a-decay The agreement between the calculated results and experimental data indicates the reliability of studying alpha-decay of isomeric states with the generalized liquid drop model We find that their is no significant difference of preformation probability between Isomeric states and the corresponding ground states generally in favored alpha-decay Additionally. we extended Royer's formulas by taking account of the role of centrifugal harrier to study the unfavored alpha-decay, and some predicts oil the a decay half-lives of Isomers are made Finally. the effects of angular momontum transfer and Q(alpha) on alpha-decay half-life have been discussed Crown Copyright (C) 2009 Published by Elsevier B.V. All rights reserved

Methanol synthesis from CO2 using a silicone rubber/ceramic composite membrane reactor

A one-dimensional isothermal pseudo-homogeneous parallel flow model was developed for the methanol synthesis from CO2 in a silicone rubber/ceramic composite membrane reactor. The fourth-order Runge-Kutta method was adopted to simulate the process behaviors in the membrane reactor. How those parameters affect the reaction behaviors in the membrane reactor, such as Damkohler number Da, pressure ratio p(r), reaction temperature T, membrane separation factor alpha, membrane permeation parameter phi , as well as the non-uniform parameter of membrane permeation L-1, were discussed in detail. Parts of the theoretical results were tested and verified; the experimental results showed that the conversion of the main reaction in the membrane reactor increased by 22% against traditional fixed bed reactor, and the optimal non-uniform parameter of membrane permeation rate, L-1.opt ,does exist. (C) 2003 Elsevier B.V All rights reserved.

Evaluation of bond covalency and bond valence in Sr-doped perovskite-type compounds

Formulas for decomposing of complex crystals to a sum of binary crystals are described and applied to the study of bond covalency in La1-xSrxFeO3 (0.0 less than or equal to x less than or equal to 0.9) and Ca1-xSrxMnO3 (0.0 less than or equal to x less than or equal to 0.5). The bond valence is treated by bond-valence sums scheme. The results indicate that, for both compounds, with the increasing doping level, the bond covalency and bond valence show the same trend, namely, larger bond covalency corresponds to higher bond valence. For La1-xSrxFeO3, with the increase of doping level, the bond covalency of La-O, Ca-O decreases in the orthorhombic (0.0 less than or equal to x less than or equal to 0.2) and rhombohedral (0.4 less than or equal to x less than or equal to 0.7) systems, then increases slightly for the cubic (0.8 less than or equal to x less than or equal to 0.9) system, but that of Fe-O increases for all crystal systems. A sharp decrease in bond covalency was observed where the crystal changes from orthorhombic to rhombohedral, while a smooth trend was seen for the rhombohedral-to-cubic transition. On the other hand, for orthorhombic Ca1-xSrxMnO3, the bond covalency of Ca-O, Sr-O, and Mn-O (4-coordinate site) decreases with the increasing doping level, that of Mn-O (2-coordinate site) increases.

Synthesis, characterization and catalytic activity for H2O2 decomposition of tetrabasic tungstovanadophosphate heteropoly rare earth element complexes with Dawson structure

Nine tetrabasic tungstovanadophosphate heteropoly rare earth element complexes with Dawson structure were synthesized. Their general molecular formulas are K15H4[Ln . (P2W16VO61)(2)] . xH(2)O(Ln = La3+, Pr3+, Nd3+, Sm3+, Eu3+, Gd3+, Dy3+, Yb3+). Their structures and properties were investigated by IR, UV, NMR, ESR, XRD, TG-DTA. The results showed that the series of complexes have the same structure as K-16[Ce(P2W17O61)(2)] . 50H(2)O. At the same time, the catalytic activity of the complexes for H2O2-decomposition was also investigated.

Probabilistic distribution of one-phase structure seminvariants for an isomorphous pair of structures: Theoretical basis and initial applications

Given a special type of triplet of reciprocal-lattice vectors in the monoclinic and orthorhombic systems, there exist eight three-phase structure seminvariants (3PSSs) for a pair of isomorphous structures. The first neighborhood of each of these 3PSSs is defined by the six magnitudes and the joint probability distribution of the corresponding six structure factors is derived according to Hauptman's neighborhood principle. This distribution leads to the conditional probability distribution of each of the 3PSSs, assuming as known the six magnitudes in its first neighborhood. The conditional probability distributions can be directly used to yield the reliable estimates (0 or pi) of the one-phase structure seminvariants (1PSSs) in the favorable case that the variances of the distributions happen to be small [Hauptman (1975). Acta Cryst. A31, 680-687]. The relevant parameters in the formulas for the monoclinic and orthorhombic systems are given in a tabular form. The applications suggest that the method is efficient for estimating the 1PSSs with values of 0 or pi.

PROBABILISTIC ESTIMATION OF THE STRUCTURE SEMINVARIANTS IN THE MONOCLINIC AND ORTHORHOMBIC SYSTEMS WHEN ANOMALOUS SCATTERERS ARE PRESENT

The estimate formulas for the two-phase structure seminvariants (TPSSs) in the presence of anomalous scattering are obtained from the estimate of the two-phase structure invariants [Hauptman (1982). Acta Cryst. A38, 632-641; Giacovazzo (1983). Acta Cryst.

AN ALGEBRAIC METHOD TO ESTIMATE GENERAL TYPE OF PHASES OF STRUCTURE FACTORS

The algebraic formulas of 1.5 and 2.5 rank are given for four space groups P2(1), Pn, Pna2(1), P2(1)2(1)2(1). It is better that the results of applying them to estimating general type of phases for four correspondent crystal structures. And a method of transforming algebraic formulas from 1.5(2.5) rank is proposed.

THE ALGEBRAIC-METHOD ESTIMATING +/-PI/2 TYPE OF PHASES OF STRUCTURE FACTORS

The algebraic formulas of 1.5 and 2.5 rank which can be applied to estimating +/- pi/2 type of phases for P2(1)2(1)2(1) space group were derived using the method of structure factor algebra. Both types of the formulas are satisfactory for two known crystal structures in estimating their +/- pi/2 type of phases.

Determination of fractional energy loss of waves in nearshore waters using an improved high-order Boussinesq-type model

Fractional energy losses of waves due to wave breaking when passing over a submerged bar are studied systematically using a modified numerical code that is based on the high-order Boussinesq-type equations. The model is first tested by the additional experimental data, and the model's capability of simulating the wave transformation over both gentle slope and steep slope is demonstrated. Then, the model's breaking index is replaced and tested. The new breaking index, which is optimized from the several breaking indices, is not sensitive to the spatial grid length and includes the bottom slopes. Numerical tests show that the modified model with the new breaking index is more stable and efficient for the shallow-water wave breaking. Finally, the modified model is used to study the fractional energy losses for the regular waves propagating and breaking over a submerged bar. Our results have revealed that how the nonlinearity and the dispersion of the incident waves as well as the dimensionless bar height (normalized by water depth) dominate the fractional energy losses. It is also found that the bar slope (limited to gentle slopes that less than 1:10) and the dimensionless bar length (normalized by incident wave length) have negligible effects on the fractional energy losses.

Improvement of different source function expressions in SWAN model for the Bohai Sea

The simulating wave nearshore (SWAN) wave model has been widely used in coastal areas, lakes and estuaries. However, we found a poor agreement between modeling results and measurements in analyzing the chosen four typical cases when we used the default parameters of the source function formulas of the SWAN to make wave simulation for the Bohai Sea. Also, it was found that at the same wind process the simulated results of two wind generation expressions (Komen, Janssen) demonstrated a large difference. Further study showed that the proportionality coefficient alpha in linear growth term of wave growth source function plays an unperceived role in the process of wave development. Based on experiments and analysis, we thought that the coefficient alpha should change rather than be a constant. Therefore, the coefficient alpha changing with the variation of friction velocity U (*) was introduced into the linear growth term of wave growth source function. Four weather processes were adopted to validate the improvement in the linear growth term. The results from the improved coefficient alpha agree much better with the measurements than those from the default constant coefficient alpha. Furthermore, the large differences of results between Komen wind generation expression and Janssen wind generation expression were eliminated. We also experimented with the four weather processes to test the new white-capping mechanisms based on the cumulative steepness method. It was found that the parameters of the new white-capping mechanisms are not suitable for the Bohai Sea, but Alkyon's white-capping mechanisms can be applicable to the Bohai Sea after amendments, demonstrating that this improvement of parameter alpha can improve the simulated results of the Bohai Sea.

Effective dielectric response of nonlinear composites with external ac and dc electric field

The perturbation method is developed to investigate the effective nonlinear dielectric response of Kerr composites when the external ac and dc electric field is applied. Under the external ac and dc electric field E-app=E-a(1+sin omegat), the effective coupling nonlinear response can be induced by the cubic nonlinearity of Kerr nonlinear materials at the zero frequency, the finite basic frequency omega, the second and the third harmonics, 2omega and 3omega, and so on. As an example, we have investigated the cylindrical inclusions randomly embedded in a host and derived the formulas of the effective nonlinear dielectric response at harmonics in dilute limit. For a higher concentration of inclusions, we have proposed a nonlinear effective-medium approximation by introducing the general effective nonlinear response. With the relationships between the effective nonlinear response at harmonics and the general effective nonlinear response, we have derived a set of formulas of the effective nonlinear dielectric responses at harmonics for a larger volume fraction. (C) 2004 American Institute of Physics.

Effective dielectric response of composites witli graded material

The effective dielectric response of linear composites containing graded material is investigated under an applied electric field Eo. For the cylindrical inclusion with gradient dielectric function, epsilon(i)(r) = b + cr, randomly embedded in a host with dielectric constant epsilon(m), we have obtained the exact solution of local electric potential of the composite media regions, which obeys a linear constitutive relation D = epsilonE, using hypergeometric function. In dilute limit, we have derived the effective dielectric response of the linear composite media. Furthermore, for larger volume fraction, the formulas of effective dielectric response of the graded composite media, are given.

Effective properties of graded elliptical cylindrical composites

The effective property has been investigated theoretically in graded elliptical cylindrical composite's consisting of inhomogeneous graded elliptical cylinders and an isotropic matrix under external uniform electric field. As a theoretical model, the dielectric gradient profile in the elliptical cylinder is modeled by a power-law function of short semi-axis variable parameter (xi(2) - 1) in the elliptical cylindrical coordinates, namely epsilon(i)(xi) = c(k) (xi(2) - 1)(k), where c(k) and k are the parameters, and xi is the long semi-axis space variable in an elliptical cylindrical inclusion region. In the dilute limit, the local analytical potentials in inclusion and matrix regions are derived exactly by means of the hyper-geometric function, and the formulas are given for estimating the effective dielectric responses under the external lfield along (x) over cap- and (y) over cap -directions, respectively. Furthermore, we have demonstrated that our effective response formulas can be reduced to the well-known results of homogeneous isotropic elliptical cylindrical composites if we take the limit k -> 0 in graded elliptical cylindrical composites. (c) 2006 Elsevier B.V. All rights reserved.