In the semiclassical regime, solutions to the time-dependent Schrödinger equation for molecular dynamics are highly oscillatory. The number of grid points required for resolving the oscillations may become very large even for simple model problems, making solution on a grid intractable. Asymptotic methods like Gaussian beams can resolve the oscillations with little effort and yield good approximations when the atomic nuclei are heavy and the potential is smooth. However, when the potential has variations on a small length-scale, quantum phenomena become important. Then asymptotic methods are less accurate. The two classes of methods perform well in different parameter regimes. This opens for hybrid methods, using Gaussian beams where we can and finite differences where we have to. We propose a new method for treating the coupling between the finite difference method and Gaussian beams. The new method reduces the needed amount of overlap regions considerably compared to previous methods, which improves the efficiency.

We compare in this paper the properties of Osher flux with O-variant and P-variant (Osher-O flux and Osher-P flux) in finite volume methods for the two-dimensional Euler equations and propose an entropy fix technique to improve their robustness. We consider both first-order and second-order reconstructions. For inviscid hypersonic flow past a circular cylinder, we observe different problems for different schemes: A first-order Osher-O scheme on quadrangular grids yields a carbuncle shock, while a first-order Osher-P scheme results in a dislocation shock for high Mach number cases. In addition, a second-order Osher scheme can also yield a carbuncle shock or be unstable. To improve the robustness of these schemes we propose an entropy fix technique, and then present numerical results to show the effectiveness of the proposed method. In addition, the influence of grid aspects ratio, relative shock position to the grid and Mach number on shock stability are tested. Viscous heating problem and double Mach reflection problem are simulated to test the influence of the entropy fix on contact resolution and boundary layer resolution.

This paper deals with the study of transient waves in a homogeneous isotropic, solid halfspace with a permeating substance in the context of the theory of generalized elasto-thermodiffusion. The halfspace is assumed to be disturbed due to mechanical loads acting on its boundary. The model comprising of basic governing differential equations and boundary conditions has been solved by employing Laplace transform technique. Noting that the second sound effects are short lived, the small time approximations of solution for various physical quantities have been obtained and the results are discussed on the possible wave fronts. In case of continuous and periodic loads acting at the boundary, the displacement is found to be continuous at each wave front while it is discontinuous in case of impulsive load. The temperature and concentration fields are found to be discontinuous at all the wave fronts. The displacement, temperature change and concentration deviation due to impulsive, continuous and periodic mechanical loads have also been evaluated in the physical domain at all times by employing numerical inversion technique of integral transform. The computer simulated numerical results have been presented graphically in respect of displacement, temperature change and concentration deviation for brass. A significant effect of mass diffusion has been observed on the behaviour of mechanical and thermal waves.

In this paper, numerical sensitivity analysis with respect to the Reynolds number for the flow past obstacle problem is presented. To carry out such analysis, at each time step, we need to solve the incompressible Navier-Stokes equations on irregular domains twice, one for the primary variables; the other is for the sensitivity variables with homogeneous boundary conditions. The Navier-Stokes solver is the augmented immersed interface method for Navier-Stokes equations on irregular domains. One of the most important contribution of this paper is that our analysis can predict the critical Reynolds number at which the vortex shading begins to develop in the wake of the obstacle. Some interesting experiments are shown to illustrate how the critical Reynolds number varies with different geometric settings.

The dual-phase-lag heat transfer model is employed to study the reflection phenomena of P and SV waves from a surface of a semi-infinite magneto-thermoelastic solid. The ratios of reflection coefficients to that of incident coefficients are obtained for P- and SV-wave cases. The results for partition of the energy for various values of the angle of incidence are computed numerically under the stress-free and rigidly fixed thermally insulated boundaries. The reflection coefficients are depending on the angle of incidence, magnetic field, phase lags and other material constants. Results show that the sum of energy ratios is unity at the interface. The results are discussed and depicted graphically.

Another form of the discrete mKdV hierarchy with self-consistent sources is given in the paper. The self-consistent sources is presented only by the eigenfunctions corresponding to the reduction of the Ablowitz-Ladik spectral problem. The exact soliton solutions are also derived by the inverse scattering transform.

An computationally efficient damage identification technique for the planar and space truss structures is presented based on the force method and the micro genetic algorithm. For this purpose, the general equilibrium equations and the kinematic relations in which the reaction forces and the displacements at nodes are take into account, respectively, are formulated. The compatibility equations in terms of forces are explicitly presented using the singular value decomposition (SVD) technique. Then governing equations with unknown reaction forces and initial elongations are derived. Next, the micro genetic algorithm (MGA) is used to properly identify the site and extent of multiple damage cases in truss structures. In order to verify the accuracy and the superiority of the proposed damage detection technique, the numerical solutions are presented for the planar and space truss models. The numerical results indicate that the combination of the force method and the MGA can provide a reliable tool to accurately and efficiently identify the multiple damages of the truss structures.

A fully higher-order compact (HOC) finite difference scheme on the 9-point two-dimensional (2D) stencil is formulated for solving the steady-state laminar mixed convection flow in a lid-driven inclined square enclosure filled with water-Al2O3 nanofluid. Two cases are considered depending on the direction of temperature gradient imposed (Case I, top and bottom; Case II, left and right). The developed equations are given in terms of the stream function-vorticity formulation and are non-dimensionalized and then solved numerically by a fourth-order accurate compact finite difference method. Unlike other compact solution procedure in literature for this physical configuration, the present method is fully compact and fully higher-order accurate. The fluid flow, heat transfer and heat transport characteristics were illustrated by streamlines, isotherms and averaged Nusselt number. Comparisons with previously published work are performed and found to be in excellent agreement. A parametric study is conducted and a set of graphical results is presented and discussed to elucidate that significant heat transfer enhancement can be obtained due to the presence of nanoparticles and that this is accentuated by inclination of the enclosure at moderate and large Richardson numbers.

In this paper, a Chebyshev-collocation spectral method is developed for Volterra integral equations (VIEs) of second kind with weakly singular kernel. We first change the equation into an equivalent VIE so that the solution of the new equation possesses better regularity. The integral term in the resulting VIE is approximated by Gauss quadrature formulas using the Chebyshev collocation points. The convergence analysis of this method is based on the Lebesgue constant for the Lagrange interpolation polynomials, approximation theory for orthogonal polynomials, and the operator theory. The spectral rate of convergence for the proposed method is established in the L∞-norm and weighted L2-norm. Numerical results are presented to demonstrate the effectiveness of the proposed method.

In this paper, a Cauchy problem of two-dimensional heat conduction equation is investigated. This is a severely ill-posed problem. Based on the solution of Cauchy problem of two-dimensional heat conduction equation, we propose to solve this problem by modifying the kernel, which generates a well-posed problem. Error estimates between the exact solution and the regularized solution are given. We provide a numerical experiment to illustrate the main results.

It has been proposed that photosynthetic plankton can be used as a biological carbon pump tp absorb and sequester carbon dioxide in the ocean. In this paper, plankton population dynamics are simulated in a single stratified water column to predict carbon dioxide sequestering due to surface iron fertilization in deep ocean. Using a predator-prey model and realistic parameter values, iron fertilization was found to only cause temporary blooms up to 5 months in duration, and relatively small increases in adsorption of atmospheric CO2.

The vectorial form of the Wave Propagation Method (VWM), regarding the dispersion of harmonic plain (elasto-dynamic) waves within certain wave-guides, is developed for the vibration analysis of circular cylindrical shells. To obtain this goal, all plain waves are divided into positive-negative going wave vectors along with the shell axis. Based on the Flügge thin shell theory, the shell continuity as well as boundary conditions are well satisfied by introducing the propagation and reflection matrices. Furthermore, all elements of the reflection matrix are derived for certain classical supports. As an example, for demonstrating the feasibility of VWM in the shell vibration analysis, a circular cylindrical shell with two ended flexible support is adopted. The natural frequencies of the systemaswell asmode shapes are obtained using VWM. The aquired results are compared with those of the previous works and found in excellent agreement. It is also found that VWM could mathematically provide a reduced dimensional matrix (dominant matrix) to calculate the natural frequencies of the system. Accordingly, the proposed method can provide high computational efficiency and remarkable accuracy, simultaneously.

Phase change in ice-water systems in the geometry of horizontal cylindrical annulus with constant inner wall temperature and adiabatic outer wall is modeled with an enthalpy-based mixture model. Solidification and melting phenomena under different temperature conditions are analyzed through a sequence of numerical calculations. In the case of freezing of water, the importance of convection and conduction as well as the influence of cold pipe temperature on time for the complete solidification are examined. As for the case of melting of ice, the influence of the inner pipe wall temperature on the shape of the ice-water interface, the flow and temperature fields in the liquid, the heat transfer coefficients and the rate of melting are analyzed. The results of numerical calculations point to good qualitative agreement with the available experimental and other numerical results.

A semi-discrete scheme about time for the non-stationary Navier-Stokes equations is presented firstly, then a new fully discrete finite volume element (FVE) formulation based on macroelement is directly established from the semi-discrete scheme about time. And the error estimates for the fully discrete FVE solutions are derived by means of the technique of the standard finite element method. It is shown by numerical experiments that the numerical results are consistent with theoretical conclusions. Moreover, it is shown that the FVE method is feasible and efficient for finding the numerical solutions of the non-stationary Navier-Stokes equations and it is one of the most effective numerical methods among the FVE formulation, the finite element formulation, and the finite difference scheme.

A mathematical multi-zone ice accretion model used in the numerical simulation of icing on airfoil surface based on three water states, namely, continuous film, rivulets and beads is studied in this paper. An improved multi-zone roughness model is proposed. According to the flow state of liquid water and film flow, rivulets flow governing equations are established to calculate film mass distribution, film velocity, rivulet wetness factor and rivulet mass distribution. Force equilibrium equations of droplet are used to establish the critical conditions of water film broken into rivulets and rivulets broken into beads. The temperature conduction inside the water layer and ice layer is considered. Using the proposed model ice accretion on a NACA0012 airfoil profile with a 4° angle of attack under different icing conditions is simulated. Different ice shapes like glaze ice, mixed ice and rime ice are obtained, and the results agree well with icing wind tunnel experiment data. It can be seen that, water films are formed on the surface, and heights of the films vary with icing time and locations. This results in spatially-temporally varying surface roughness and heat transfer process, ultimately affects the ice prediction. Model simulations indicate that the process of water film formation and evolution cannot be ignored, especially under glaze ice condition.

The Courant-Friedrichs-Lewy condition (The CFL condition) is appeared in the analysis of the finite difference method applied to linear hyperbolic partial differential equations. We give a remark on the CFL condition from a view point of stability, and we give some numerical experiments which show instability of numerical solutions even under the CFL condition. We give a mathematical model for rounding errors in order to explain the instability.

In this work we investigate the novel Kryzhnyi method for the numerical inverse Laplace transformation and apply it to the pricing problem of continuous installment options. We compare the results with the one obtained using other classical methods for the inverse Laplace transformation, like the Euler summation method or the Gaver-Stehfest method.

A counterexample is constructed. It confirms that the error of conforming finite element solution is proportional to the coefficient jump, when solving interface elliptic equations. The Scott-Zhang operator is applied to a nonconforming finite element. It is shown that the nonconforming finite element provides the optimal order approximation in interpolation, in L2-projection, and in solving elliptic differential equation, independent of the coefficient jump in the elliptic differential equation. Numerical tests confirm the theoretical finding.

We propose two variants of tailored finite point (TFP) methods for discretizing two dimensional singular perturbed eigenvalue (SPE) problems. A continuation method and an iterative method are exploited for solving discretized systems of equations to obtain the eigen-pairs of the SPE. We study the analytical solutions of two special cases of the SPE, and provide an asymptotic analysis for the solutions. The theoretical results are verified in the numerical experiments. The numerical results demonstrate that the proposed schemes effectively resolve the delta function like of the eigenfunctions on relatively coarse grid.

In this paper, a numerical method employing a finite difference technique is used for an investigation of viscous, incompressible fluid flow in a tube with absorbing wall and slowly varying cross-section. The effect of fluid absorption through permeable wall is accounted by prescribing flux as a function of axial distance. The method is not restricted by the parameters in the problem such as wave number, permeability parameter, amplitude ratio and Reynolds number. The effects of these parameters on the radial velocity and mean pressure drop is studied and the results are presented graphically. Comparison is also made between the results obtained by perturbation method of solution and present approach.