One viable approach to the study of haemodynamics is to numerically model this flow behavior in normal and stenosed arteries. The blood is either treated as Newtonian or non-Newtonian fluid and the flow is assumed to be pulsating, while the arteries can be modeled by constricted tubes with rigid or elastic wall. Such a task involves formulation and development of a numerical method that could at least handle pulsating flow of Newtonian and non-Newtonian fluid through tubes with and without constrictions where the boundary is assumed to be inelastic or elastic. As a first attempt, the present paper explores and develops a time-accurate finite difference lattice Boltzmann method (FDLBM) equipped with an immersed boundary (IB) scheme to simulate pulsating flow in constricted tube with rigid walls at different Reynolds numbers. The unsteady flow simulations using a time-accurate FDLBM/IB numerical scheme is validated against theoretical solutions and other known numerical data. In the process, the performance of the time-accurate FDLBM/IB for a model blood flow problem and the ease with which the no-slip boundary condition can be correctly implemented is successfully demonstrated.

Mixing processes of miscible viscous fluids in anisotropic porous media are studied through a lattice Boltzmann method in this paper. The results show that fluid mixing can be enhanced by the disorder and interfaces induced by viscous fingers. Meanwhile, the permeability anisotropy affects the developments of viscous fingers and the subsequent mixing behaviors significantly. Specifically, as the streamwise (longitudinal) permeability is larger than the spanwise (transverse) one, the mixing process is faster and stronger than that in the contrary case. Furthermore, the anisotropy can lead to different behaviors of the dissipation rates in streamwise and spanwise directions. Generally, the dissipation rate is dominated by the transverse concentration gradients when the longitudinal permeability is higher than the transverse one; on the contrary, as the transverse permeability is higher than the longitudinal one, the contributions to the dissipation rate from longitudinal and transverse concentration gradients are both significant.

Spectral element methods on simplicial meshes, say TSEM, show both the advantages of spectral and finite element methods, i.e., spectral accuracy and geometrical flexibility. We present aTSEM solver of the two-dimensional (2D) incompressible Navier-Stokes equations, with possible extension to the 3D case. It uses a projection method in time and piecewise polynomial basis functions of arbitrary degree in space. The so-called Fekete-Gauss TSEM is employed,i.e., Fekete (resp. Gauss) points of the triangle are used as interpolation (resp. quadrature) points. For the sake of consistency, isoparametric elements are used to approximate curved geometries. The resolution algorithm is based on an efficient Schur complement method, so that one only solves for the element boundary nodes. Moreover, the algebraic system is never assembled, therefore the number of degrees of freedom is not limiting. An accuracy study is carried out and results are provided for classical benchmarks: the driven cavity flow, the flow between eccentric cylinders and the flow past a cylinder.

Many problems in biology involve gels which are mixtures composed of a polymer network permeated by a fluid solvent (water). The two-fluid model is a widely used approach to described gel mechanics, in which both network and solvent coexist at each point of space and their relative abundance is described by their volume fractions. Each phase is modeled as a continuum with its own velocity and constitutive law. In some biological applications, free boundaries separate regions of gel and regions of pure solvent, resulting in a degenerate network momentum equation where the network volume fraction vanishes. To overcome this difficulty, we develop a regularization method to solve the two-phase gel equations when the volume fraction of one phase goes to zero in part of the computational domain. A small and constant network volume fraction is temporarily added throughout the domain in setting up the discrete linear equations and the same set of equation is solved everywhere. These equations are very poorly conditioned for small values of the regularization parameter, but the multigrid-preconditioned GMRES method we use to solve them is efficient and produces an accurate solution of these equations for the full range of relevant regularization parameter values.

This paper presents the simulation of complex separation flows over a modern fighter model at high angle of attack by using an unstructured/hybrid grid based Detached Eddy Simulation (DES) solver with an adaptive dissipation second-order hybrid scheme. Simulation results, including the complex vortex structures, as well as vortex breakdown phenomenon and the overall aerodynamic performance, are analyzed and compared with experimental data and unsteady Reynolds-Averaged Navier-Stokes (URANS) results, which indicates that with the DES solver, clearer vortical flow structures are captured and more accurate aerodynamic coefficients are obtained. The unsteady properties of DES flow field are investigated in detail by correlation coefficient analysis, power spectral density (PSD) analysis and proper orthogonal decomposition (POD) analysis, which indicates that the spiral motion of the primary vortex on the leeward side of the aircraft model is highly nonlinear and dominates the flow field. Through the comparisons of flow topology and pressure distributions with URANS results, the reason why higher and more accurate lift can be obtained by DES is discussed. Overall, these results show the potential capability of present DES solver in industrial applications.

We present results of simulations of the energetics and dynamics involved in the realization of the NV (nitrogen-vacancy) center in diamond. We use the self-consistent charge-density functional tight-binding approximation and show that when the nitrogen resides on a single substitutional site, it fails to attract a vacancy, hence no NV center can be formed. However, if it occupies a split interstitial site and two vacancies reside on the second or third neighbor sites, an NV center will form following annealing at temperatures as low as 300°C and 650°C, respectively. These results provide guidelines to experimentalists on how to increase the efficiency of NV formation in diamond.

In this article we detail the methodology developed to construct an efficient interface description technique — the robust conservative level set (RCLS) — to simulate multiphase flows on mixed-element unstructured meshes while conserving mass to machine accuracy. The approach is tailored specifically for industry as the three-dimensional unstructured approach allows for the treatment of very complex geometries. In addition, special care has been taken to optimise the trade-off between accuracy and computational cost while maintaining the robustness of the numerical method. This was achieved by solving the transport equations for the liquid volume fraction using a WENO scheme for polyhedral meshes and by adding a flux-limiter algorithm. The performance of the resulting method has been compared against established multiphase numerical methods and its ability to capture the physics of multiphase flows is demonstrated on a range of relevant test cases. Finally, the RCLS method has been applied to the simulation of the primary breakup of a flat liquid sheet of kerosene in co-flowing high-pressure gas. This quasi-DNS/LES computation was performed at relevant aero-engine conditions on a three-dimensional mixed-element unstructured mesh. The numerical results have been validated qualitatively against theoretical predictions and experimental data. In particular, the expected breakup regime was observed in the simulation results. Finally, the computation reproduced faithfully the breakup length predicted by a correlation based on experimental data. This constitutes a first step towards a quantitative validation.

The focus of this article is to present the projected finite element method for solving systems of reaction-diffusion equations on evolving closed spheroidal surfaces with applications to pattern formation. The advantages of the projected finite element method are that it is easy to implement and that it provides a conforming finite element discretization which is “logically” rectangular. Furthermore, the surface is not approximated but described exactly through the projection. The surface evolution law is incorporated into the projection operator resulting in a time-dependent operator. The time-dependent projection operator is composed of the radial projection with a Lipschitz continuous mapping. The projection operator is used to generate the surface mesh whose connectivity remains constant during the evolution of the surface. To illustrate the methodology several numerical experiments are exhibited for different surface evolution laws such as uniform isotropic (linear, logistic and exponential), anisotropic, and concentration-driven. This numerical methodology allows us to study new reaction-kinetics that only give rise to patterning in the presence of surface evolution such as the activator-activator and short-range inhibition; long-range activation.

In this paper we demonstrate the accuracy and robustness of combining the advection upwind splitting method (AUSM), specifically AUSM+-UP, with high-order upwind-biased interpolation procedures, the weighted essentially non-oscillatory (WENO-JS) scheme and its variations, and the monotonicity preserving (MP) scheme, for solving the Euler equations. MP is found to be more effective than the three WENO variations studied. AUSM+-UP is also shown to be free of the so-called “carbuncle” phenomenon with the high-order interpolation. The characteristic variables are preferred for interpolation after comparing the results using primitive and conservative variables, even though they require additional matrix-vector operations. Results using the Roe flux with an entropy fix and the Lax-Friedrichs approximate Riemann solvers are also included for comparison. In addition, four reflective boundary condition implementations are compared for their effects on residual convergence and solution accuracy. Finally, a measure for quantifying the efficiency of obtaining high order solutions is proposed; the measure reveals that a maximum return is reached after which no improvement in accuracy is possible for a given grid size.

In this paper the pressure distribution of the gaseous flow in a microchannel is studied via a lattice Boltzmann equation (LBE) method. With effective relaxation times and a generalized second order slip boundary condition, the LBE can be used to simulate rarefied gas flows from slip to transition regimes. The Knudsen minimum phenomena of mass flow rate in the pressure driven flow is also investigated. The effects of Knudsen number (rarefaction effect), pressure ratio and aspect ratio (compression effect) on the pressure distribution are analyzed. It is found the rarefaction effect tends to the curvature of the nonlinear pressure distribution, while the compression effect tends to enhance its nonlinearity. The combined effects lead to a local minimum of the pressure deviation. Furthermore, it is also found that the relationship between the pressure deviation and the aspect ratio follows a pow-law.

A lattice Boltzmann model for the study of advection-diffusion-reaction (ADR) problems is proposed. Via multiscale expansion analysis, we derive from the LB model the resulting macroscopic equations. It is shown that a linear equilibrium distribution is sufficient to produce ADR equations within error terms of the order of the Mach number squared. Furthermore, we study spatially varying structures arising from the interaction of advective transport with a cubic autocatalytic reaction-diffusion process under an imposed uniform flow. While advecting all the present species leads to trivial translation of the Turing patterns, differential advection leads to flow induced instability characterized with traveling stripes with a velocity dependent wave vector parallel to the flow direction. Predictions from a linear stability analysis of the model equations are found to be in line with these observations.

A high-order discretization consisting of a tensor product of the Fourier collocation and discontinuous Galerkin methods is presented for numerical modeling of magma dynamics. The physical model is an advection-reaction type system consisting of two hyperbolic equations and one elliptic equation. The high-order solution basis allows for accurate and efficient representation of compaction-dissolution waves that are predicted from linear theory. The discontinuous Galerkin method provides a robust and efficient solution to the eigenvalue problem formed by linear stability analysis of the physical system. New insights into the processes of melt generation and segregation, such as melt channel bifurcation, are revealed from two-dimensional time-dependent simulations.

In this paper, an alternative lattice Boltzmann (LB)model for incompressible flows is proposed. By modifying directly the moments of the equilibrium distribution function (EDF), the continuous expression of the EDF in tensor Hermite polynomials is derived using the moment expansion and then discretizedwith the discrete velocity vectors of the D2Q9 lattice. The present model as well as its counterpart, the incompressible LB model proposed by Guo, reproduces the incompressible Navier-Stokes (N-S) equations for both steady and unsteady flows. Besides, an alternative pressure formula, which represents the pressure as the diagonal part of the stress tensor, is adopted in the present model. Furthermore, in order to enhance the stability of the present LB model, an additional relaxation time pertaining to the non-hydrodynamic mode is added to the BGK collision operator. The present LB model is validated by two benchmark tests: the cavity flow with different Reynolds number (Re) and the flow past an impulsively started cylinder at Re=40 and 550.

We extend the full wavefield modeling with forward scattering theory and Volterra Renormalization to a vertically varying two-parameter (velocity and density) acoustic medium. The forward scattering series, derived by applying Born-Neumann iterative procedure to the Lippmann-Schwinger equation (LSE), is a well known tool for modeling and imaging. However, it has limited convergence properties depending on the strength of contrast between the actual and reference medium or the angle of incidence of a plane wave component. Here, we introduce the Volterra renormalization technique to the LSE. The renormalized LSE and related Neumann series are absolutely convergent for any strength of perturbation and any incidence angle. The renormalized LSE can further be separated into two sub-Volterra type integral equations, which are then solved noniteratively. We apply the approach to velocity-only, density-only, and both velocity and density perturbations. We demonstrate that this Volterra Renormalization modeling is a promising and efficient method. In addition, it can also provide insight for developing a scattering theory-based direct inversion method.

We investigate unidirectional rarefied flows confined between two infinite parallel plates with specified heat flux boundary conditions. Both Couette and force-driven Poiseuille flows are considered. The flow behaviors are analyzed numerically by solving the Shakhov model of the Boltzmann equation. We find that a zero-heat-flux wall can significantly influence the flow behavior, including the velocity slip and temperature jump at the wall, especially for high-speed flows. The predicted bimodal-like temperature profile for force-driven flows cannot even be qualitatively captured by the Navier-Stokes-Fourier equations.

The method of analytic continuation in the coupling constant in combination with the use of statistical Padé approximation is applied to the determination of complex S-matrix poles, i.e. to the determination of resonance energy and widths. These parameters are of vital importance in many physical, chemical and biological processes. It is shown that an alternative to the method of analytic continuation in the coupling constant exists which in principle makes it possible to locate several resonances at once, in contrast to the original method which yields parameters of only one resonance. In addition the new approach appears to be less sensitive to the choice of the perturbation interaction used for the analytical continuation than the original method. In this paper both approaches are compared and tested for model analytic separable potential. It is shown that the new variant of the method of analytic continuation in the coupling constant is more robust and efficient than the original method and yields reasonable results even for data of limited accuracy.

In this paper, the high-order space-time discontinuous Galerkin cell vertex scheme (DG-CVS) developed by the authors for hyperbolic conservation laws is extended for time dependent diffusion equations. In the extension, the treatment of the diffusive flux is exactly the same as that for the advective flux. Thanks to the Riemann-solver-free and reconstruction-free features of DG-CVS, both the advective flux and the diffusive flux are evaluated using continuous information across the cell interface. As a result, the resulting formulation with diffusive fluxes present is still consistent and does not need any extra ad hoc techniques to cure the common “variational crime” problem when traditional DG methods are applied to diffusion problems. For this reason, DG-CVS is conceptually simpler than other existing DG-typed methods.

We investigate theoretically the field-free orientation of CO molecules induced by a single-cycle THz laser pulse train. It is shown that the molecular orientation can be obviously enhanced by applying the pulse train. The laser intensity and pulse number have some effects on the molecular orientation. The high degree of field-free molecular orientation |⟨cosθ⟩|max=0.9246 is obtained at temperature T=0 K. The variations of the maximum orientation degree with the experimentally available pulse number and peak intensity are given. Temperature T has a considerable influence on the field-free molecular orientation. The maximal field-free molecular orientation at T=0, 10, 20 and 30 K for N=14 and E 0=1.8 MV/cm are |⟨cosθ⟩|max=0.9188, 0.7338, 0.6055 and 0.5154 in order, and the corresponding effective duration times of molecular orientation are Δt=0.759, 0.432, 0.297 and 0.117 ps.

We propose and investigate a novel solution strategy to efficiently and accurately compute approximate solutions to semilinear optimal control problems, focusing on the optimal control of phase field formulations of geometric evolution laws. The optimal control of geometric evolution laws arises in a number of applications in fields including material science, image processing, tumour growth and cell motility. Despite this, many open problems remain in the analysis and approximation of such problems. In the current work we focus on a phase field formulation of the optimal control problem, hence exploiting the well developed mathematical theory for the optimal control of semilinear parabolic partial differential equations. Approximation of the resulting optimal control problemis computationally challenging, requiring massive amounts of computational time and memory storage. The main focus of this work is to propose, derive, implement and test an efficient solution method for such problems. The solver for the discretised partial differential equations is based upon a geometric multigrid method incorporating advanced techniques to deal with the nonlinearities in the problem and utilising adaptive mesh refinement. An in-house two-grid solution strategy for the forward and adjoint problems, that significantly reduces memory requirements and CPU time, is proposed and investigated computationally. Furthermore, parallelisation as well as an adaptive-step gradient update for the control are employed to further improve efficiency. Along with a detailed description of our proposed solution method together with its implementation we present a number of computational results that demonstrate and evaluate our algorithms with respect to accuracy and efficiency. A highlight of the present work is simulation results on the optimal control of phase field formulations of geometric evolution laws in 3-D which would be computationally infeasible without the solution strategies proposed in the present work.

An iterative solver based on the immersed interface method is proposed to solve the pressure in a two-fluid flow on a Cartesian grid with second-order accuracy in the infinity norm. The iteration is constructed by introducing an unsteady term in the pressure Poisson equation. In each iteration step, a Helmholtz equation is solved on the Cartesian grid using FFT. The combination of the iteration and the immersed interface method enables the solver to handle various jump conditions across two-fluid interfaces. This solver can also be used to solve Poisson equations on irregular domains.