Thermal stability, crystallization, structure and morphology of syndiotactic 1,2-polybutadiene/organoclay nanocomposite

Syndiotactic 1,2-polybutadiene/organoclay nanocomposites were prepared and characterized by thermogravimetry analysis (TGA), X-ray diffraction (XRD), polarized optical microscopy (POM), and differential scanning calorimetry (DSC), respectively. The XRD shows that exfoliated nanocomposites are formed dominantly at lower clay concentrations (less than 2%), at higher clay contents intercalated nanocomposites dominate. At the same time, the XRD indicates that the crystal structures of sPB formed in the sPB/organoclay nanocomposites do not vary, only the relative intensity of the peaks corresponding to (0 1 0) and (2 0 0)/(1 1 0) crystal planes, respectively, varies. The DSC and POM indicate that organoclay layers can improve cooling crystallization temperature, crystallization rate and reducing the spherulite sizes of sPB. TGA shows that under argon flow the nanocomposites exhibit slight decrease of thermal stability, while under oxygen flow the resistance of oxidation and thermal stability of sPB/organoclay nanocomposites were significantly improved relative to pristine sPB. The primary and secondary crystallization for pristine sPB and sPB/organoclay (2%) nanocomposites were analyzed and compared based on different approaches.

Impact of difference accuracy on computational properties of vertical grids for a nonhydrostatic model

Starting from nonhydrostatic Boussinesq approximation equations, a general method is introduced to deduce the dispersion relationships. A comparative investigation is performed on inertia-gravity wave with horizontal lengths of 100, 10 and 1 km. These are examined using the second-order central difference scheme and the fourth-order compact difference scheme on vertical grids that are currently available from the perspectives of frequency, horizontal and vertical component of group velocity. These findings are compared to analytical solutions. The obtained results suggest that whether for the second-order central difference scheme or for the fourth-order compact difference scheme, Charny-Phillips and Lorenz ( L) grids are suitable for studying waves at the above-mentioned horizontal scales; the Lorenz time-staggered and Charny-Phillips time staggered (CPTS) grids are applicable only to the horizontal scales of less than 10 km, and N grid ( unstaggered grid) is unsuitable for simulating waves at any horizontal scale. Furthermore, by using fourth-order compact difference scheme with higher difference precision, the errors of frequency and group velocity in horizontal and vertical directions produced on all vertical grids in describing the waves with horizontal lengths of 1, 10 and 100 km cannot inevitably be decreased. So in developing a numerical model, the higher-order finite difference scheme, like fourth-order compact difference scheme, should be avoided as much as possible, typically on L and CPTS grids, since it will not only take many efforts to design program but also make the calculated group velocity in horizontal and vertical directions even worse in accuracy.

Impact of spatial resolution and spatial difference accuracy on the performance of Arakawa A-D grids

This paper alms at illustrating the impact of spatial difference scheme and spatial resolution on the performance of Arakawa A-D grids in physical space. Linear shallow water equations are discretized and forecasted on Arakawa A-D grids for 120-minute using the ordinary second-order (M and fourth-order (C4) finite difference schemes with the grid spacing being 100 km, 10 km and I km, respectively. Then the forecasted results are compared with the exact solution, the result indicates that when the grid spacing is I kin, the inertial gravity wave can be simulated on any grid with the same results from C2 scheme or C4 scheme, namely the impact of variable configuration is neglectable; while the inertial gravity wave is simulated with lengthened grid spacing, the effects of different variable configurations are different. However, whether for C2 scheme or for C4 scheme, the RMS is minimal (maximal) on C (D) grid. At the same time it is also shown that when the difference accuracy increases from C2 scheme to C4 scheme, the resulted forecasts do not uniformly decrease, which is validated by the change of the group A velocity relative error from C2 scheme to C4 scheme. Therefore, the impact of the grid spacing is more important than that of the difference accuracy on the performance of Arakawa A-D grid.

地震波模拟：非规则网格离散的数值解法、吸收边界及其实际应用

This dissertation presents a series of irregular-grid based numerical technique for modeling seismic wave propagation in heterogeneous media. The study involves the generation of the irregular numerical mesh corresponding to the irregular grid scheme, the discretized version of motion equations under the unstructured mesh, and irregular-grid absorbing boundary conditions. The resulting numerical technique has been used in generating the synthetic data sets on the realistic complex geologic models that can examine the migration schemes. The motion equation discretization and modeling are based on Grid Method. The key idea is to use the integral equilibrium principle to replace the operator at each grid in Finite Difference scheme and variational formulation in Finite Element Method. The irregular grids of complex geologic model is generated by the Paving Method, which allow varying grid spacing according to meshing constraints. The grids have great quality at domain boundaries and contain equal quantities of nodes at interfaces, which avoids the interpolation of parameters and variables. The irregular grid absorbing boundary conditions is developed by extending the Perfectly Matched Layer method to the rotated local coordinates. The splitted PML equations of the first-order system is derived by using integral equilibrium principle. The proposed scheme can build PML boundary of arbitrary geometry in the computational domain, avoiding the special treatment at corners in a standard PML method and saving considerable memory and computation cost. The numerical implementation demonstrates the desired qualities of irregular grid based modeling technique. In particular, (1) smaller memory requirements and computational time are needed by changing the grid spacing according to local velocity; (2) Arbitrary surfaces and interface topographies are described accurately, thus removing the artificial reflection resulting from the stair approximation of the curved or dipping interfaces; (3) computational domain is significantly reduced by flexibly building the curved artificial boundaries using the irregular-grid absorbing boundary conditions. The proposed irregular grid approach is apply to reverse time migration as the extrapolation algorithm. It can discretize the smoothed velocity model by irregular grid of variable scale, which contributes to reduce the computation cost. The topography. It can also handle data set of arbitrary topography and no field correction is needed.

离散裂缝诱导各向异性粘弹性地震波模拟与特征分析

The real media always attenuate and distort seismic waves as they propagate in the earth. This behavior can be modeled with a viscoelastic and anisotropic wave equation. The real media can be described as fractured media. In this thesis, we present a high-order staggered grid finite-difference scheme for 2-D viscoelastic wave propagation in a medium containing a large number of small finite length fractures. We use the effective medium approach to compute the anisotropic parameters in each grid cell. By comparing our synthetic seismogram by staggered-grid finite-difference with that by complex-ray parameter ray tracing method, we conclude that the high-order staggered-grid finite-difference technique can effectively used to simulate seismic propagation in viscoelastic-anisotropic media. Synthetic seismograms demonstrate that strong attenuation and significant frequency dispersion due to viscosity are important factors of reducing amplitude and delaying arrival time varying with incidence angle or offset. On the other hand, the amount of scattered energy not only provides an indicator of orientation of fracture sets, but can also provide information about the fracture spacing. Analysis of synthetic seismograms from dry- and fluid-filled fractures indicates that dry-filled fractures show more significant scattering on seismic wavefields than fluid-filled ones, and offset-variations in P-wave amplitude are observable. We also analyze seismic response of an anticlinal trap model that includes a gas-filled fractured reservoir with high attenuation, which attenuates and distorts the so-called bright spot.

Three-dimensional simulation of the influence of convection on dendritic solidification

Bulk and interdendritic flow during solidification alters the microstructure development, potentially leading to the formation of defects. In this paper, a 3D numerical model is presented for the simulation of dendritic growth in the presence of fluid flow in both liquid and semi-solid zones during solidification. The dendritic growth was solved by the combination of a stochastic nucleation approach with a finite difference solution of the solute diffusion equation and. a projection method solution of the Navier-Stokes equations. The technique was applied first to simulate the growth of a single dendrite in 2D and 3D in an isothermal environment with forced fluid flow. Significant differences were found in the evolution of dendritic morphology when comparing the 2D and 3D results. In 3D the upstream arm has a faster growth velocity due to easier flow around the perpendicular arms. This also promotes secondary arm formation on the upstream arm. The effect of fluid flow on columnar dendritic growth and micro-segregation in constrained solidification conditions is then simulated. For constrained growth, 2D simulations lead to even greater inaccuracies as compared to 3D.

Time operator for diffusion

Volume: 11 Issue: 4 Pages: 465-477 Published: MAR 2000 Times Cited: 9 References: 15 Citation MapCitation Map beta Abstract: We extend the concept of time operator for general semigroups and construct a non-self-adjoint time operator for the diffusion equation which is intertwined with the unilateral shift. We obtain the spectral resolution, the age eigenstates and a new shift representation of the solution of the diffusion equation. Based on previous work we obtain similarly a self-adjoint time operator for Relativistic Diffusion. (C) 2000 Elsevier Science Ltd. All rights reserved.

Grid structure impact in sparse point representation of derivatives

In the Sparse Point Representation (SPR) method the principle is to retain the function data indicated by significant interpolatory wavelet coefficients, which are defined as interpolation errors by means of an interpolating subdivision scheme. Typically, a SPR grid is coarse in smooth regions, and refined close to irregularities. Furthermore, the computation of partial derivatives of a function from the information of its SPR content is performed in two steps. The first one is a refinement procedure to extend the SPR by the inclusion of new interpolated point values in a security zone. Then, for points in the refined grid, such derivatives are approximated by uniform finite differences, using a step size proportional to each point local scale. If required neighboring stencils are not present in the grid, the corresponding missing point values are approximated from coarser scales using the interpolating subdivision scheme. Using the cubic interpolation subdivision scheme, we demonstrate that such adaptive finite differences can be formulated in terms of a collocation scheme based on the wavelet expansion associated to the SPR. For this purpose, we prove some results concerning the local behavior of such wavelet reconstruction operators, which stand for SPR grids having appropriate structures. This statement implies that the adaptive finite difference scheme and the one using the step size of the finest level produce the same result at SPR grid points. Consequently, in addition to the refinement strategy, our analysis indicates that some care must be taken concerning the grid structure, in order to keep the truncation error under a certain accuracy limit. Illustrating results are presented for 2D Maxwell's equation numerical solutions.

An experimental investigation of dechanneling in copper single crystals

This investigation comprises a comparison of experimental and theoretical dechanneling of MeV protons in copper single crystals. Dechanneling results when an ion's transverse energy increases to the value where the ion can undergo small impact parameter collisions with individual atoms. Depth dependent dechanneling rates were determined as functions of lattice temperature, ion beam energy and crystal axis orientation. Ion beam energies were IMeV and 2MeV,temperatures ranged from 35 K to 280 K and the experiment was carried out along both the (lOa) and <110) axes. Experimental data took the form of aligned and random Rutherford backscattered energy spectra. Dechanneling rates were extracted from these spectra using a single scattering theory that took explicit account of the different stopping powers experienced by channeled and dechanneled ions and also included a correction factor to take into account multiple scattering effects along the ion's trajectory. The assumption of statistical equilibrium and small angle scattering of the channeled ions allows a description of dechanneling in terms of the solution of a diffusion like equation which contains a so called diffusion function. The diffusion function is shown to be related to the increase in average transverse energy. Theoretical treatments of increase in average transverse energy due to collisions of projectiles with channel electrons and thermal perturbations in the lattice potential are reviewed. Using the diffusion equation and the electron density in the channel centre as a fitting parameter dechanneling rates are extracted. Excellent agreement between theory and experiment has been demonstrated. Electron densities determined in the fitting procedure appear to be realistic. The surface parameters show themselves to be good indicators of the quality of the crystal.

Modélisation d'arythmies auriculaires modulées par le système nerveux autonome

La fibrillation auriculaire (FA) est la forme d’arythmie la plus fréquente et représente environ un tiers des hospitalisations attribuables aux troubles du rythme cardiaque. Les mécanismes d’initiation et de maintenance de la FA sont complexes et multiples. Parmi ceux-ci, une contribution du système nerveux autonome a été identifiée mais son rôle exact demeure mal compris. Ce travail cible l’étude de la modulation induite par l’acétylcholine (ACh) sur l’initiation et le maintien de la FA, en utilisant un modèle de tissu bidimensionnel. La propagation de l’influx électrique sur ce tissu est décrite par une équation réaction-diffusion non-linéaire résolue sur un maillage rectangulaire avec une méthode de différences finies, et la cinétique d'ACh suit une évolution temporelle prédéfinie qui correspond à l’activation du système parasympathique. Plus de 4400 simulations ont été réalisées sur la base de 4 épisodes d’arythmies, 5 tailles différentes de région modulée par l’ACh, 10 concentrations d’ACh et 22 constantes de temps de libération et de dégradation d’ACh. La complexité de la dynamique des réentrées est décrite en fonction de la constante de temps qui représente le taux de variation d’ACh. Les résultats obtenus suggèrent que la stimulation vagale peut mener soit à une dynamique plus complexe des réentrées soit à l’arrêt de la FA en fonction des quatre paramètres étudiés. Ils démontrent qu’une décharge vagale rapide, représentée par des constantes de temps faibles combinées à une quantité suffisamment grande d’ACh, a une forte probabilité de briser la réentrée primaire provoquant une activité fibrillatoire. Cette activité est caractérisée par la création de plusieurs ondelettes à partir d’un rotor primaire sous l’effet de l’hétérogénéité du gradient de repolarisation causé par l’activité autonomique.

Studies on the dynamics and rheology of dilute suspensions of Brownian particles in simple shear flow under the action of an external force

We present a novel approach to computing the orientation moments and rheological properties of a dilute suspension of spheroids in a simple shear flow at arbitrary Peclct number based on a generalised Langevin equation method. This method differs from the diffusion equation method which is commonly used to model similar systems in that the actual equations of motion for the orientations of the individual particles are used in the computations, instead of a solution of the diffusion equation of the system. It also differs from the method of 'Brownian dynamics simulations' in that the equations used for the simulations are deterministic differential equations even in the presence of noise, and not stochastic differential equations as in Brownian dynamics simulations. One advantage of the present approach over the Fokker-Planck equation formalism is that it employs a common strategy that can be applied across a wide range of shear and diffusion parameters. Also, since deterministic differential equations are easier to simulate than stochastic differential equations, the Langevin equation method presented in this work is more efficient and less computationally intensive than Brownian dynamics simulations.We derive the Langevin equations governing the orientations of the particles in the suspension and evolve a procedure for obtaining the equation of motion for any orientation moment. A computational technique is described for simulating the orientation moments dynamically from a set of time-averaged Langevin equations, which can be used to obtain the moments when the governing equations are harder to solve analytically. The results obtained using this method are in good agreement with those available in the literature.The above computational method is also used to investigate the effect of rotational Brownian motion on the rheology of the suspension under the action of an external force field. The force field is assumed to be either constant or periodic. In the case of con- I stant external fields earlier results in the literature are reproduced, while for the case of periodic forcing certain parametric regimes corresponding to weak Brownian diffusion are identified where the rheological parameters evolve chaotically and settle onto a low dimensional attractor. The response of the system to variations in the magnitude and orientation of the force field and strength of diffusion is also analyzed through numerical experiments. It is also demonstrated that the aperiodic behaviour exhibited by the system could not have been picked up by the diffusion equation approach as presently used in the literature.The main contributions of this work include the preparation of the basic framework for applying the Langevin method to standard flow problems, quantification of rotary Brownian effects by using the new method, the paired-moment scheme for computing the moments and its use in solving an otherwise intractable problem especially in the limit of small Brownian motion where the problem becomes singular, and a demonstration of how systems governed by a Fokker-Planck equation can be explored for possible chaotic behaviour.

Front spreading in population dynamic models. Theory and application to the Neolithic transition

This thesis presents population dynamics models that can be applied to predict the rate of spread of the Neolithic transition (change from hunter-gathering to farming economics) across the European continent, which took place about 9000 to 5000 years ago. The first models in this thesis provide predictions at a continental scale. We develop population dynamics models with explicit kernels and apply realistic data. We also derive a new time-delayed reaction-diffusion equation which yields speeds about a 10% slower than previous models. We also deal with a regional variability: the slowdown of the Neolithic front when reaching the North of Europe. We develop simple reaction-diffusion models that can predict the measured speeds in terms of the non-homogeneous distribution of pre-Neolithic (Mesolithic) population in Europe, which were present in higher densities at the North of the continent. Such models can explain the observed speeds.

An efficient numerical scheme for the Euler equations

A finite difference scheme based on flux difference splitting is presented for the solution of the Euler equations for the compressible flow of an ideal gas. A linearised Riemann problem is defined, and a scheme based on numerical characteristic decomposition is presented for obtaining approximate solutions to the linearised problem. An average of the flow variables across the interface between cells is required, and this average is chosen to be the arithmetic mean for computational efficiency, leading to arithmetic averaging. This is in contrast to the usual ‘square root’ averages found in this type of Riemann solver, where the computational expense can be prohibitive. The method of upwind differencing is used for the resulting scalar problems, together with a flux limiter for obtaining a second order scheme which avoids nonphysical, spurious oscillations. The scheme is applied to a shock tube problem and a blast wave problem. Each approximate solution compares well with those given by other schemes, and for the shock tube problem is in agreement with the exact solution.

An efficient numerical scheme for the two-dimensional shallow water equations using arithmetic averaging

A finite difference scheme based on flux difference splitting is presented for the solution of the two-dimensional shallow water equations of ideal fluid flow. A linearised problem, analogous to that of Riemann for gas dynamics is defined, and a scheme, based on numerical characteristic decomposition is presented for obtaining approximate solutions to the linearised problem, and incorporates the technique of operator splitting. An average of the flow variables across the interface between cells is required, and this average is chosen to be the arithmetic mean for computational efficiency leading to arithmetic averaging. This is in contrast to usual ‘square root’ averages found in this type of Riemann solver, where the computational expense can be prohibitive. The method of upwind differencing is used for the resulting scalar problems, together with a flux limiter for obtaining a second order scheme which avoids nonphysical, spurious oscillations. An extension to the two-dimensional equations with source terms is included. The scheme is applied to the one-dimensional problems of a breaking dam and reflection of a bore, and in each case the approximate solution is compared to the exact solution of ideal fluid flow. The scheme is also applied to a problem of stationary bore generation in a channel of variable cross-section. Finally, the scheme is applied to two other dam-break problems, this time in two dimensions with one having cylindrical symmetry. Each approximate solution compares well with those given by other authors.

A shock capturing scheme for steady, supercritical, free-surface flow

Abstract A finite difference scheme is presented for the solution of the two-dimensional shallow water equations in steady, supercritical flow. The scheme incorporates numerical characteristic decomposition, is shock capturing by design and incorporates space-marching as a result of the assumption that the flow is wholly supercritical in at least one space dimension. Results are shown for problems involving oblique hydraulic jumps and reflection from a wall.