An analysis of the accuracy of an initial value representation surface hopping wave function in the interaction and asymptotic regions

The behavior of an initial value representation surface hopping wave function is examined. Since this method is an initial value representation for the semiclassical solution of the time independent Schrodinger equation for nonadiabatic problems, it has computational advantages over the primitive surface hopping wave function. The primitive wave function has been shown to provide transition probabilities that accurately compare with quantum results for model problems. The analysis presented in this work shows that the multistate initial value representation surface hopping wave function should approach the primitive result in asymptotic regions and provide transition probabilities with the same level of accuracy for scattering problems as the primitive method.     

Two staged pattern formation and spontaneous wave breakup in the ferroin-bromate-pyrocatechol reaction

This report investigated nonlinear spatiotemporal behavior in the ferroin-bromate-pyrocatechol reaction, in which two stages of wave formation, separated by several hours of quiescent period, were observed. In addition to its great photosensitivity, the second stage wave activity could undergo spontaneous breakups at broad reaction conditions. Analysis based on one-dimensional space-time plot suggests that the breakup was caused by propagation slowdown of the leading wave. Due to the presence of coupled autocatalytic reactions, the propagation of the initial and the second stage waves exhibited different and subtle responses to the variation of the concentration of each reagent.     

Maximum probability domains from Quantum Monte Carlo calculations

Although it would be tempting to associate the Lewis structures to the maxima of the squared wave function |Psi|2, we prefer in this paper the use of domains of the three-dimensional space, which maximize the probability of containing opposite-spin electron pairs. We find for simple systems (CH4, H2O, Ne, N2, C2H2) domains comparable to those obtained with the electron localization function (ELF) or by localizing molecular orbitals. The different domains we define can overlap, and this gives an interesting physical picture of the floppiness of CH5+ and of the symmetric hydrogen bond in FHF-. The presence of multiple solutions has an analogy with resonant structures, as shown in the trans-bent structure of Si2H2. Correlated wave functions were used (MCSCF or Slater-Jastrow) in the Variational Quantum Monte Carlo framework.     

Amplitude equations for breathing spiral waves in a forced reaction-diffusion system

Based on a multiple scale analysis of a forced reaction-diffusion system leading to amplitude equations, we explain the existence of spiral wave and its photo-induced spatiotemporal behavior in chlorine dioxide-iodine-malonic acid system. When the photo-illumination intensity is modulated, breathing of spiral is observed in which the period of breathing is identical to the period of forcing. We have also derived the condition for breakup and suppression of spiral wave by periodic illumination. The numerical simulations agree well with our analytical treatment.     

Complex organizing centers in groups of oscillatory particles

We investigate the origin and evolution of spatiotemporal complexity in a system of locally coupled Belousov-Zhabotinsky chemical oscillators. Using a combination of high resolution microscopy and fine grain numerical modeling, we demonstrate that the behavior arises from an initial phase heterogeneity of the oscillators. This heterogeneity produces wave breaks in the system with the free ends becoming pinned to holes in the medium. The fastest of these pinned tips behave as reentrant circuits that phase set the rest of the medium. The slower tips are repeatedly destroyed and then re-created by the central circuit. The resulting spatiotemporal pattern repeats with the frequency of the reentrant circuit, with its spatial structure depending on the location of the initial wave breaks.     

Selection principle for various modes of spatially nonuniform electrochemical oscillations

The pattern selection principle for various modes of spatially nonuniform oscillation was investigated by taking a current oscillation of negative differential resistance type, appearing in H2O2 reduction on platinum (Pt) ring electrodes, as a model system. In experiments, various modes of spatiotemporal oscillation, such as a spatially uniform oscillation, standing wave oscillation, and rotating wave oscillation, appeared depending on the applied potential and the distance between the Pt-ring electrode and the reference electrode. A simple mathematical model for the spatiotemporal patterns at the electrode surface was proposed. Numerical calculations and nonlinear bifurcation analysis based on the proposed model reproduced all the essential features of the experimental results and clarified the pattern selection principle.     

Sound Waves Induce Neural Differentiation of Human Bone Marrow-Derived Mesenchymal Stem Cells via Ryanodine Receptor-Induced Calcium Release and Pyk2 Activation

Mesenchymal stem cells (MSCs) have shown considerable promise as an adaptable cell source for use in tissue engineering and other therapeutic applications. The aims of this study were to develop methods to test the hypothesis that human MSCs could be differentiated using sound wave stimulation alone and to find the underlying mechanism. Human bone marrow (hBM)-MSCs were stimulated with sound waves (1 kHz, 81 dB) for 7 days and the expression of neural markers were analyzed. Sound waves induced neural differentiation of hBM-MSC at 1 kHz and 81 dB but not at 1 kHz and 100 dB. To determine the signaling pathways involved in the neural differentiation of hBM-MSCs by sound wave stimulation, we examined the Pyk2 and CREB phosphorylation. Sound wave induced an increase in the phosphorylation of Pyk2 and CREB at 45 min and 90 min, respectively, in hBM-MSCs. To find out the upstream activator of Pyk2, we examined the intracellular calcium source that was released by sound wave stimulation. When we used ryanodine as a ryanodine receptor antagonist, sound wave-induced calcium release was suppressed. Moreover, pre-treatment with a Pyk2 inhibitor, PF431396, prevented the phosphorylation of Pyk2 and suppressed sound wave-induced neural differentiation in hBM-MSCs. These results suggest that specific sound wave stimulation could be used as a neural differentiation inducer of hBM-MSCs.     

电磁波作用下化学反应体系极化特性表征

近年来,微波促进化学反应引起人们的广泛关注,但是热点和热失控等问题限制了微波化学工业的发展。为了解决这些问题,需要研究电磁波与化学反应体系的相互作用规律。其中,电磁波作用下化学反应体系极化特性的表征是研究电磁波与化学反应体系的相互作用的基础。本文通过改进的SmoluchowskiDebye方程,得到了极性分子反应体系的极化特性的表征。由于电磁波作用下化学反应体系的极化过程实际上是一个线性时变系统的响应,只在一定条件下是马尔可夫过程。本文进一步讨论了极化的时域表征与频域表征的关系以及频域表征的局限性。     

Spatiotemporal chaos arising from standing waves in a reaction-diffusion system with cross-diffusion

We show that quasi-standing wave patterns appear in the two-variable Oregonator model of the Belousov-Zhabotinsky reaction when a cross-diffusion term is added, no wave instability is required in this case. These standing waves have a frequency that is half the frequency of bulk oscillations displayed in the absence of diffusive coupling. The standing wave patterns show a dependence on the systems size. Regular standing waves can be observed for small systems, when the system size is an integer multiple of half the wavelength. For intermediate sizes, irregular patterns are observed. For large sizes, the system shows an irregular state of spatiotemporal chaos, where standing waves drift, merge, and split, and also phase slips may occur.     

Growth of giant two-dimensional crystal of protein molecules from a three-phase contact line

A novel method to fabricate a two-dimensional (2D) crystal of protein molecules has been developed. The method enables us to control both the position of nucleation and the direction of the crystal growth. The crystal obtained using a protein molecule, ferritin, was found to be composed of a number of densely packed single crystal domains with an unprecedentedly large size of approximately 100 microm(2). This method also reveals characteristic behavior of the spatiotemporal evolution of the crystal; for example, "fusion" of the crystal domains, which is never observed in an ordinary crystal composed of atoms or ions, was demonstrated. Our approach could have potential in fabricating extraordinarily large and highly ordered nanoparticle arrays of organic or inorganic materials.     

Classification of crossed immunoelectrophoretic patterns using digital image processing and artificial neural networks.

A method is presented which makes it possible to present crossed immunoelectrophoretic patterns to an artificial neural network. The electrophoretic patterns are presented for the artificial neural network as three-dimensional vectors and it is shown that it is possible with this representation to train the network to learn the patterns and classify them. It was found that the ability to generalize was substantially increased by the addition of noise to the input patterns during training. Furthermore, the addition of noise decreased the number of presentations needed to reach the predetermined error level. The trained neural network was able to classify all distorted patterns correctly within an error range of 1%.     

The use of symmetry in reciprocal space integrations. Asymmetric units and weighting factors for numerical integration procedures in any crystal symmetry

A systematic collection of spatial domains for reciprocal space integrations is derived for all possible crystal symmetries. This set can be used as a simpler alternative to the conventional Brillouin zones. The analysis is restricted to integrations where the function in the integrand satisfies inversion symmetry in k space. In this case only 24 different spatial domains have to be defined in order to allow for k space integrations in the 230 different crystal symmetries. A graphic representation of the asymmetric unit for each of the 24 integration domains is given. Special positions and the associated weighting factors required for numerical integrations in theoretical solid-state approaches are tabulated.     

Interactive propagation of photosensitive chemical waves on two circular routes

The propagation of chemical waves in the photosensitive Belousov-Zhabotinsky (BZ) reaction was investigated using an excitable field composed of two rings in slight contact, which were drawn using computer software and then projected on a film soaked with BZ solution using a liquid-crystal projector. When the initial phase difference between the two chemical waves in the individual rings was smaller than a critical value, this initial value was maintained after collision of the chemical waves. However, when the initial phase difference was larger than this critical value, the phase difference converged to the same value after the second collision. The critical value increased with an increase in the thickness of the rings. These experimental results on the geometry of the excitable field are discussed in relation to the nature of chemical wave propagation. These results suggest that the photosensitive BZ reaction may be useful for creating spatiotemporal patterns that depend on the geometric arrangement of excitable fields.     

Compact natural orbital expansions for the helium ground state

Using the natural orbital representation and optimizing the exponents in the Slater-type orbital basis, configuration interaction type wave functions for the helium atom are given which combine compactness and high accuracy.     

Phase separation in binary polymer/liquid crystal mixtures: network breaking and domain growth by coalescence-induced coalescence

A small-angle light scattering (SALS) technique together with optical microscopy observation are used to investigate phase separation kinetics in films of low molecular weight thermotropic liquid crystal (4-cyano-4'-n-octyl-biphenyl, 8CB) with flexible polymer (polystyrene, PS). The growth of domains is studied as a function of time, film thickness, and film composition. The light scattering results are correlated with the images obtained by optical microscopy observation. In this paper, we study the breaking of a bicontinuous network of polymer in liquid crystal into droplets and their further growth via the coalescence-induced coalescence mechanism. The appearance of droplets in the system leads to a strong scattering at small wave vectors, while the bicontinuous network gives a peak at a nonzero wave vector. Superposition of these scattering intensities leads to the appearance of a second peak in the full scattering intensity signal, when the bicontinuous network starts to break up into disjointed elongated domains. Finally, both peaks merge into a single peak, which moves quickly toward zero wave vectors, indicating a complete transformation of elongated domains into spherical droplets of variable size. We found that the separation process does not depend on the size of the system. Irrespective of the sample thickness, the network breaks into fragments always at the same time after temperature quench. On the basis of morphological analysis, we found that the average size of the droplets which formed from the network grows with time, t, as t(alpha), alpha = 0.9 +/- 0.1, in the isotropic phase and in the nematic phase.     

High‐sensitive neural network ammonia sensor based on shear horizontal surface acoustic wave devices

In this paper, a shear horizontal surface acoustic wave devices coated with L‐glutamic acid hydrochloride were applied as ammonia sensors. This sensor has shown high sensitivity and fast responses to ppb‐level ammonia. The frequency shift linearly increased as the ammonia concentration increased from 40 to 400 ppb in dry environment. In the humid environment, the frequency shift gradually decreased with ammonia concentration increasing. In order to precisely estimate the ammonia in humid environment, two different neural models, the conventional feedforward neural network and quantum neural network, were used as the identifier and their performances were reported and compared. Copyright © 2008 John Wiley & Sons, Ltd.