Here we investigate the kinematic transports of the defects in the nematic liquid crystal system by numerical experiments. The model is a shear flow case of the viscoelastic continuummodel simplified fromthe Ericksen-Leslie system. The numerical experiments are carried out by using a difference method. Based on these numerical experiments we find some interesting and important relationships between the kinematic transports and the characteristics of the flow. We present the development and interaction of the defects. These results are partly consistent with the observation from the experiments. Thus this scheme illustrates, to some extent, the kinematic effects of the defects.

A new criterion is presented to detect global convergence to steady state, and to identify local transient characteristics, during rarefied gas flow simulations performed using the direct simulation Monte Carlo (DSMC) method. Unlike deterministic computational fluid dynamics (CFD) schemes, DSMC is generally subject to large statistical scatter in instantaneous flow property evaluations, which prevents the use of residual tracking procedures as are often employed in CFD simulations. However, reliable prediction of the time to reach steady state is necessary for initialization of DSMC sampling operations. Techniques currently used in DSMC to identify steady state convergence are usually insensitive to weak transient behavior in small regions of relatively low density or recirculating flow. The proposed convergence criterion is developed with the goal of properly identifying such weak transient behavior, while adding negligible computational expense and allowing simple implementation in any existing DSMC code. Benefits of the proposed technique over existing convergence detection methods are demonstrated for representative nozzle/plume expansion flow, hypersonic blunt body flow and driven cavity flow problems.

The numerical solution of blow-up problems for nonlinear wave equations on unbounded spatial domains is considered. Applying the unified approach, which is based on the operator splitting method, we construct the efficient nonlinear local absorbing boundary conditions for the nonlinear wave equation, and reduce the nonlinear problem on the unbounded spatial domain to an initial-boundary-value problem on a bounded domain. Then the finite difference method is used to solve the reduced problem on the bounded computational domain. Finally, a broad range of numerical examples are given to demonstrate the effectiveness and accuracy of our method, and some interesting propagation and behaviors of the blow-up problems for nonlinear wave equations are observed.

In this paper, we propose two initialization techniques for the lattice Boltzmann method. The first one is based on the theory of asymptotic analysis developed in [M. Junk and W.-A. Yong, Asymptotic Anal., 35(2003)]. By selecting consistent macroscopic quantities, this initialization leads to the second-order convergence for both velocity and pressure. Another one is an improvement of the consistent initial conditions proposed in [R. W. Mei, L.-S. Luo, P. Lallemand and D. d’Humières, Comput. Fluids, 35(2006)]. The improvement involves a modification of the collision term and a reconstruction step. Numerical examples confirm the accuracy and efficiency of our techniques.

Arterial diseases such as aneurysm and stenosis may result from the mechanical and/or morphological change of an arterial wall structure and correspondingly altered hemodynamics. The development of a 3D computational model of blood flow can be useful to study the hemodynamics in major blood vessels and may provide an insight into the noninvasive technique to detect arterial diseases in early stage. In this paper, we present a three-dimensional model of blood flow in the aorta, which is based on the immersed boundary method to describe the interaction of blood flow with the aortic wall. Our simulation results show that the hysteresis loop is evident in the pressure-diameter relationship of the normal aorta when the arterial wall is considered to be viscoelastic. In addition, it is shown that flow patterns and pressure distributions are altered in response to the change of aortic morphology.

We propose a new multiscale method that couples molecular dynamics simulations (MD) at the atomic scale and finite element simulations (FE) at the continuum regime. By constructing the mass matrix and stiffness matrix dependent on coarsening of grids, we find a general form of the equations of motion for the atomic and continuum regions. In order to improve the simulation at finite temperatures, we propose a low-pass phonon filter near the interface between the atomic and continuum regions, which is transparent for low frequency phonons, but dampens the high frequency phonons.

This work concerns multiple-scattering problems for time-harmonic equations in a reference generic media. We consider scatterers that can be sources, obstacles or compact perturbations of the reference media. Our aim is to restrict the computational domain to small compact domains containing the scatterers. We use Robin-to-Robin (RtR) operators (in the most general case) to express boundary conditions for the interior problem. We show that one can always factorize the RtR map using only operators defined using single-scatterer problems. This factorization is based on a decomposition of the diffracted field, on the whole domain where it is defined. Assuming that there exists a good method for solving single-scatterer problems, it then gives a convenient way to compute RtR maps for a random number of scatterers.

In this paper a three-step scheme is applied to solve the Camassa-Holm (CH) shallow water equation. The differential order of the CH equation has been reduced in order to facilitate development of numerical scheme in a comparatively smaller grid stencil. Here a three-point seventh-order spatially accurate upwinding combined compact difference (CCD) scheme is proposed to approximate the firstorder derivative term. We conduct modified equation analysis on the CCD scheme and eliminate the leading discretization error terms for accurately predicting unidirectional wave propagation. The Fourier analysis is carried out as well on the proposed numerical scheme to minimize the dispersive error. For preserving Hamiltonians in Camassa- Holm equation, a symplecticity conserving time integrator has been employed. The other main emphasis of the present study is the use of u–P–α formulation to get nondissipative CH solution for peakon-antipeakon and soliton-anticuspon head-on wave collision problems.

Robust optimization is an approach for the design of a mechanical structure which takes into account the uncertainties of the design variables. It requires at each iteration the evaluation of some robust measures of the objective function and the constraints. In a previous work, the authors have proposed a method which efficiently generates a design of experiments with respect to the design variable uncertainties to compute the robust measures using the polynomial chaos expansion. This paper extends the proposed method to the case of the robust optimization. The generated design of experiments is used to build a surrogate model for the robust measures over a certain trust region. This leads to a trust region optimization method which only requires one evaluation of the design of experiments per iteration (single loop method). Unlike other single loop methods which are only based on a first order approximation of robust measure of the constraints and which does not handle a robust measure for the objective function, the proposed method can handle any approximation order and any choice for the robust measures. Some numerical experiments based on finite element functions are performed to show the efficiency of the method.

The paper aims to develop an effective preconditioner and conduct the convergence analysis of the corresponding preconditioned GMRES for the solution of discrete problems originating from multi-group radiation diffusion equations. We firstly investigate the performances of the most widely used preconditioners (ILU(k) and AMG) and their combinations (Bco and Bco), and provide drawbacks on their feasibilities. Secondly, we reveal the underlying complementarity of ILU(k) and AMG by analyzing the features suitable for AMG using more detailed measurements on multiscale nature of matrices and the effect of ILU(k) on multiscale nature. Moreover, we present an adaptive combined preconditioner Bcoα involving an improved ILU(0) along with its convergence constraints. Numerical results demonstrate that Bcoα-GMRES holds the best robustness and efficiency. At last, we analyze the convergence of GMRES with combined preconditioning which not only provides a persuasive support for our proposed algorithms, but also updates the existing estimation theory on condition numbers of combined preconditioned systems.

Density functional theory combined with the Grüneisen approximation is used to calculate the thermal properties of single-walled boron nanotubes (BNTs). The specific heat and thermal expansion are investigated. The thermal expansion coefficient of the BNT is found to be significantly correlated with tube size and chirality. A remarkable thermal contraction is found at small tube diameters. These results indicate that BNTs would have potential applications in sensors, actuators, and memory materials.

We report kinetic Monte-Karlo (KMC) simulation of self-assembled synthesis of nanocrystals by physical vapor deposition (PVD), which is one of most flexible, efficient, and clean techniques to fabricate nanopatterns. In particular, self-assembled arrays of nanocrystals can be synthesized by PVD. However size, shape and density of self-assembled nanocrystals are highly sensitive to the process conditions such as duration of deposition, temperature, substrate material, etc. To efficiently synthesize nanocrystalline arrays by PVD, the process control factors should be understood in detail. KMC simulations of film deposition are an important tool for understanding the mechanisms of film deposition. In this paper, we report a KMC modeling that explicitly represents PVD synthesis of self-assembled nanocrystals. We study how varying critical process parameters such as deposition rate, duration, temperature, and substrate type affect the lateral 2D morphologies of self-assembled metallic islands on substrates, and compare our results with experimentally observed surface morphologies generated by PVD. Our simulations align well with experimental results reported in the literature.

This paper concerns the analytic structure of the self-consistent field theory (SCFT) energy functional of multicomponent block copolymer systems which contain more than two chemically distinct blocks. The SCFT has enjoyed considered success and wide usage in investigation of the complex phase behavior of block copolymers. It is well-known that the physical solutions of the SCFT equations are saddle points, however, the analytic structure of the SCFT energy functional has received little attention over the years. A recent work by Fredrickson and collaborators [see the monograph by Fredrickson, The Equilibrium Theory of Inhomogeneous Polymers, (2006), pp. 203–209] has analysed the mathematical structure of the field energy functional for polymeric systems, and clarified the index-1 saddle point nature of the problem caused by the incompressible constraint. In this paper, our goals are to draw further attention to multicomponent block copolymers utilizing the Hubbard-Stratonovich transformation used by Fredrickson and co-workers. We firstly show that the saddle point character of the SCFT energy functional of multicomponent block copolymer systems may be high index, not only produced by the incompressible constraint, but also by the Flory-Huggins interaction parameters. Our analysis will be beneficial to many theoretical studies, such as the nucleation theory of ordered phases, the mesoscopic dynamics. As an application, we utilize the discovery to develop the gradient-based iterative schemes to solve the SCFT equations, and illustrate its performance through several numerical experiments taking ABC star triblock copolymers as an example.

In this article, we discuss the stability of soft quasicrystalline phases in a coupled-mode Swift-Hohenberg model for three-component systems, where the characteristic length scales are governed by the positive-definite gradient terms. Classic two-mode approximation method and direct numerical minimization are applied to the model. In the latter approach, we apply the projection method to deal with the potentially quasiperiodic ground states. A variable cell method of optimizing the shape and size of higher-dimensional periodic cell is developed to minimize the free energy with respect to the order parameters. Based on the developed numerical methods, we rediscover decagonal and dodecagonal quasicrystalline phases, and find diverse periodic phases and complex modulated phases. Furthermore, phase diagrams are obtained in various phase spaces by comparing the free energies of different candidate structures. It does show not only the important roles of system parameters, but also the effect of optimizing computational domain. In particular, the optimization of computational cell allows us to capture the ground states and phase behavior with higher fidelity. We also make some discussions on our results and show the potential of applying our numerical methods to a larger class of mean-field free energy functionals.

The fine description of complex fluids can be carried out by describing the evolution of each individual constituent (e.g. each particle, each macromolecule, etc.). This procedure, despite its conceptual simplicity, involves many numerical issues, the most challenging one being that related to the computing time required to update the system configuration by describing all the interactions between the different individuals. Coarse grained approaches allow alleviating the just referred issue: the system is described by a distribution function providing the fraction of entities that at certain time and position have a particular conformation. Thus, mesoscale models involve many different coordinates, standard space and time, and different conformational coordinates whose number and nature depend on the particular system considered. Balance equation describing the evolution of such distribution function consists of an advection-diffusion partial differential equation defined in a high dimensional space. Standard mesh-based discretization techniques fail at solving high-dimensional models because of the curse of dimensionality. Recently the authors proposed an alternative route based on the use of separated representations. However, until now these approaches were unable to address the case of advection dominated models due to stabilization issues. In this paper this issue is revisited and efficient procedures for stabilizing the advection operators involved in the Boltzmann and Fokker-Planck equation within the PGD framework are proposed.

In this work, two approaches, based on the certified Reduced Basis method, have been developed for simulating the movement of nuclear reactor control rods, in time-dependent non-coercive settings featuring a 3D geometrical framework. In particular, in a first approach, a piece-wise affine transformation based on subdomains division has been implemented for modelling the movement of one control rod. In the second approach, a “staircase” strategy has been adopted for simulating the movement of all the three rods featured by the nuclear reactor chosen as case study. The neutron kinetics has been modelled according to the so-called multi-group neutron diffusion, which, in the present case, is a set of ten coupled parametrized parabolic equations (two energy groups for the neutron flux, and eight for the precursors). Both the reduced order models, developed according to the two approaches, provided a very good accuracy compared with high-fidelity results, assumed as “truth” solutions. At the same time, the computational speed-up in the Online phase, with respect to the fine “truth” finite element discretization, achievable by both the proposed approaches is at least of three orders of magnitude, allowing a real-time simulation of the rod movement and control.

A high-order finite difference scheme has been developed to approximate the spatial derivative terms present in the unsteady Poisson-Nernst-Planck (PNP) equations and incompressible Navier-Stokes (NS) equations. Near the wall the sharp solution profiles are resolved by using the combined compact difference (CCD) scheme developed in five-point stencil. This CCD scheme has a sixth-order accuracy for the second-order derivative terms while a seventh-order accuracy for the first-order derivative terms. PNP-NS equations have been also transformed to the curvilinear coordinate system to study the effects of channel shapes on the development of electroos-motic flow. In this study, the developed scheme has been analyzed rigorously through the modified equation analysis. In addition, the developed method has been computationally verified through four problems which are amenable to their own exact solutions. The electroosmotic flow details in planar and wavy channels have been explored with the emphasis on the formation of Coulomb force. Significance of different forces resulting from the pressure gradient, diffusion and Coulomb origins on the convective electroosmotic flow motion is also investigated in detail.

Fresh water is one of the most significant resources for human activities and survival, and irrigation is among the most important uses of water. The sustainibility and performance of irrigation canals can be greatly affected by sediment transport and deposition. In our previous works, we proposed a Lattice Boltzmann model for simulating a free surface flow in an irrigation canal, as an alternative to more traditional models mainly based on shallow water equations. Here we introduce the sedimentation phenomenon into our model by adding a new algorithm, based on the earlier work by B. Chopard, A. Dupuis and A. Masselot [9,11,12,27]. Transport, erosion, deposition and toppling of sediments are taken into account and enable the global sedimentation algorithm to simulate different transport modes such as bed load and suspended load. In the present work, we study both the behaviour of a sediment deposit located at an underflow submerged gate (depending on the gate opening and the flow discharge) and the influence of the presence of such a deposit on the flow. Both numerical and experimental validations have been performed. The experiments were realized on the micro-canal of the LCIS laboratory at Valence, France. The comparisons between simulations and experiments give good qualitative agreement.

In order to study the local refinement issue of the horizontal resolution for a global model with Spherical Centroidal Voronoi Tessellations (SCVTs), the SCVTs are set to 10242 cells and 40962 cells respectively using the density function. The ratio between the grid resolutions in the high and low resolution regions (hereafter RHL) is set to 1:2, 1:3 and 1:4 for 10242 cells and 40962 cells, and the width of the grid transition zone (for simplicity, WTZ) is set to 18° and 9° to investigate their impacts on the model simulation. The ideal test cases, i.e. the cosine bell and global steady-state nonlinear zonal geostrophic flow, are carried out with the above settings. Simulation results showthat the larger the RHL is, the larger the resulting error is. It is obvious that the 1:4 ratio gives rise to much larger errors than the 1:2 or 1:3 ratio; the errors resulting from the WTZ is much smaller than that from the RHL. No significant wave distortion or reflected waves are found when the fluctuation passes through the refinement region, and the error is significantly small in the refinement region. Therefore,when designing a local refinement scheme in the global model with SCVT, the RHL should be less than 1:4, i.e., the error is acceptable when the RHL is 1:2 or 1:3.

Weighted interior penalty discontinuous Galerkin method is developed to solve the two-dimensional non-equilibrium radiation diffusion equation on unstructured mesh. There are three weights including the arithmetic, the harmonic, and the geometric weight in the weighted discontinuous Galerkin scheme. For the time discretization, we treat the nonlinear diffusion coefficients explicitly, and apply the semi-implicit integration factor method to the nonlinear ordinary differential equations arising from discontinuous Galerkin spatial discretization. The semi-implicit integration factor method can not only avoid severe timestep limits, but also takes advantage of the local property of DG methods by which small sized nonlinear algebraic systems are solved element by element with the exact Newton iteration method. Numerical results are presented to demonstrate the validity of discontinuous Galerkin method for high nonlinear and tightly coupled radiation diffusion equation.