Discrete Green's Function for Lattice Random Walk

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Theoretical study on the mechanism of thieno[3,2‐b]benzofuran bromination: the importance of Lewis and non‐Lewis type NBOs interactions along the reaction path

A density functional theory study has been performed to estimate the electrophilic thieno[3,2‐b]benzofuran bromination reaction. Optimized structures for all stationary points were examined by employing the B3LYP and BMK at the 6‐31++G(d,p), 6‐311G(d,p), and 6‐311++G(d,p) levels of theory. The solvent polarity has a significant effect on a reduction of activation energies barriers. The reaction involves the formation of a triangle complex, migration of a proton through the bromine moiety followed by ionization of the bromine bond, and activation to the σ‐complex. Finally, the σ‐complex transforms into the reaction products. The natural bond orbital (NBO) population analysis was performed along the reaction minimal energy path defined as a function of the intrinsic reaction coordinate (IRC). The evolution of interaction energies between filled and empty NBOs along IRC has been estimated. The importance of these interactions for the disruption of Br?Br and C?H bonds and creation of C?Br and H?Br bonds have been emphasized. The changes in NBOs hybridization, covalency effects, electrostatic potential density maps, and occupancy of natural bonds have been investigated along IRC. The results obtained explain well the essence of bonding transformations and electron density changes during the reaction. Copyright © 2015 John Wiley & Sons, Ltd.     

Molecular-Dynamics Method for the Simulation of Grain-Boundary Migration

A molecular-dynamics method for the simulation of the intrinsicmigration behavior of individual, flat grain boundaries is introducedand validated. A constant driving force for grain-boundary migrationis generated by imposing an anisotropic elastic strain on a bicrystalsuch that the elastic-energy densities in its two halves aredifferent. For the model case of a large-planar-unit-cell, high-angle(001) twist boundary in Cu we show that an elastic strain of1%–4% is sufficient to drive thecontinuous, viscous movement of the boundary at temperatures wellbelow the melting point. The driving forces thus generated (at thehigh end of the experimentally accessible range) enable aquantitative evaluation of the migration process during the timeframe of 10^-9 s typically accessible bymolecular-dynamics simulation. For this model high-angle grainboundary we demonstrate that (a) the drift velocity is, indeed,proportional to the applied driving force thus enabling us todetermine the boundary mobility, (b) the activation energy forgrain-boundary migration is distinctly lower than that forgrain-boundary self-diffusion or even self-diffusion in the melt and(c) in agreement with earlier simulations the migration mechanisminvolves the collective reshuffling during local disordering(melting) of small groups of atoms and subsequentresolidification onto the other crystal.     

Effects of Ⅴ/Ⅲ ratio on species diffusion anisotropy inthe MOCVD growth of non-polar a-plane GaN films

Non-polar a-plane (110) GaN films have been grown on r-plane (102) sapphire substrates by metal organic chemical vapour deposition. The influences of Ⅴ/Ⅲ ratio on the species diffusion anisotropy of a-plane GaN films were investigated by scanning electron microscopy, cathodoluminescence and high-resolution x-ray diffraction measurements. The anisotropy of a-plane GaN films may result from the different migration length of adatoms along two in-plane directions. Ⅴ/Ⅲ ratio has an effect on the growth rates of different facets and crystal quality. The stripe feature morphology was obviously observed in the film with a high V/III ratio because of the slow growth rate along the [100] direction. When the Ⅴ/Ⅲ ratio increased from 1000 to 6000, the in-plane crystal quality anisotropy was decreased due to the weakened predominance in migration length of gallium adatoms.     

Dynamic scaling of migration-driven aggregate growth

We study the kinetic behaviour of the growth of aggregates driven by reversible migration between any two aggregates. For a simple model with the migration rate K(i;j)=K′(i;j)∝i^uj^v at which the monomers migrate from the aggregates of size i to those of size j, we find that the aggregate size distribution in the system with u+v≤3 and u<2 approaches a conventional scaling form, which reduces to the Smoluchovski form in the u=1 case. On the other hand, for the system with u<2, the average aggregate size S(t) grows exponentially in the u+v=3 case and as (tlnt)^{1/(5-2u)} in another special case of v=u-2. Moreover, this typical size S(t) grows as t^{1/(3-u-v)} in the general u-2相似文献   

Evaluation of the Kushida Method of short-term earthquake prediction

Kushida and Kushida found that FM radio waves from stations at distances over-the-horizon are received before earthquakes. Based on this finding, since the mid-1990’s, the Kushidas have been practicing “Earthquake Precursor Detection Experiment”. The performance of the Kushida method during 2000–2003 has been evaluated by checking their predictions against the actual seismicity. During the period, there were 92 Kushida predictions mentioning the possibility of M ≥ 5.5 event, whereas there were 49 M ≥ 5.5 earthquakes in the Japanese region. If the criteria for successful prediction are set as: the errors in date is less than one day, epicentral position is roughly within specified area, and error in M is less than 0.5, the success rate was 20% and the alarm rate was 12%. If we relax the criteria to: the errors in dates within 10 days, epicenter within additional 100 km of specified area and the magnitude error less than 1.0, the success rate was 40% and the alarm rate was 27%. These rates may look insufficient for a practical prediction method. Considering, however, the fact that no other short-term prediction has ever been made in Japan so far it is a significant achievement. Moreover, it was found that in almost all failed predictions, meaningful signals were detected although the interpretations were incorrect. This indicates that the method is promising provided further investigation is carried out. The same evaluation at the M ≥ 6.0 level showed that the general performance was similar to the M ≥ 5.5 level, except that both success rate and alarm rate were lower at the M ≥ 6.0 level. If this unexpected finding is real, it might be inherent to the methodology using scattering of short-wave length radio waves as suggested by M. Hayakawa and may contain important information in understanding the earthquake physics and LAI-coupling. The results of the present study indicate strongly that the earthquake prediction research using anomalous transmission of VHF FM radio waves should be enhanced in parallel with complementary research in other frequency ranges.     

Diffusion Along Migrating Grain Boundaries

The paper summarizes recent experiments on diffusion at migrating grain boundaries (GBs) occurring during discontinuous reactions, like discontinuous precipitation (DP) and diffusion induced grain boundary migration. Analytical electron microscopy was used for measurements of the solute concentration across individual solute-depleted lamellae. These data combined with information on the growth velocity and the thickness of an individual lamella allowed the determination of the local values of the diffusivities of the moving reaction front of the DP cell in Al–Zn, Ni–Sn, Cu–In and Co–Al alloys. The obtained diffusivities and activation energies are very similar to the relevant parameters of stationary GBs. This allows us to conclude that there is no significant difference in the rates of diffusion along migrating and stationary GBs in the systems investigated. It is therefore believed that the diffusivity values of the moving reaction front of the DP reaction can be a source of reliable information on interfacial diffusion characteristics, especially in systems and/or at temperatures where radiotracer data are not readily available.     

气体和气溶胶在多孔介质中迁移的数值模拟

为了研究多孔介质对气体和气溶胶的封闭能力,用数值方法模拟了气体和气溶胶在多孔介质中的迁移.考虑了渗透、吸附过滤、扩散、热传导等因素,在柱对称坐标下用双孔双渗模型进行了数值模拟,并与实验结果进行了比较.计算结果显示,多孔介质对气溶胶有较强的阻挡作用,模拟实验结果也证明了这一点.     

A finite element-spherical harmonics radiation transport model for photon migration in turbid media

In this paper, we solve the steady-state form of the Boltzmann transport equation in homogeneous and heterogeneous tissue-like media with a finite element-spherical harmonics (FE-P_N) radiation transport method. We compare FE-transport and diffusion solutions in terms of the ratio of absorption to reduced scattering coefficient, (μ_a/μ_s′) and the anisotropy factor g. Two different scattering phase function formulas are employed to model anisotropic scattering in the slab media with high g-value. Influence of void-like heterogeneities, and of their boundaries with the surrounding medium on the transport of photons are also examined.