A review is presented on our recent Vlasov-Fokker-Planck (VFP) simulation code development and applications for high-power laser-plasma interactions. Numerical schemes are described for solving the kinetic VFP equation with both electron-electron and electron-ion collisions in one-spatial and two-velocity (1D2V) coordinates. They are based on the positive and flux conservation method and the finite volume method, and these two methods can insure the particle number conservation. Our simulation code can deal with problems in high-power laser/beam-plasma interactions, where highly non-Maxwellian electron distribution functions usually develop and the widely-used perturbation theories with the weak anisotropy assumption of the electron distribution function are no longer in point. We present some new results on three typical problems: firstly the plasma current generation in strong direct current electric fields beyond Spitzer-Härm’s transport theory, secondly the inverse bremsstrahlung absorption at high laser intensity beyond Langdon’s theory, and thirdly the heat transport with steep temperature and/or density gradients in laser-produced plasma. Finally, numerical parameters, performance, the particle number conservation, and the energy conservation in these simulations are provided.

The massively parallel, nonlinear, three-dimensional (3D), toroidal, electrostatic, gyrokinetic, particle-in-cell (PIC), Cartesian geometry UCAN code, with particle ions and adiabatic electrons, has been successfully exercised to identify non-diffusive transport characteristics in present day tokamak discharges. The limitation in applying UCAN to larger scale discharges is the 1D domain decomposition in the toroidal (or z-) direction for massively parallel implementation using MPI which has restricted the calculations to a few hundred ion Larmor radii or gyroradii per plasma minor radius. To exceed these sizes, we have implemented 2D domain decomposition in UCAN with the addition of the y-direction to the processor mix. This has been facilitated by use of relevant components in the P2LIB library of field and particle management routines developed for UCLA's UPIC Framework of conventional PIC codes. The gyro-averaging specific to gyrokinetic codes is simplified by the use of replicated arrays for efficient charge accumulation and force deposition. The 2D domain-decomposed UCAN2 code reproduces the original 1D domain nonlinear results within round-off. Benchmarks of UCAN2 on the Cray XC30 Edison at NERSC demonstrate ideal scaling when problem size is increased along with processor number up to the largest power of 2 available, namely 131,072 processors. These particle weak scaling benchmarks also indicate that the 1 nanosecond per particle per time step and 1 TFlops barriers are easily broken by UCAN2 with 1 billion particles or more and 2000 or more processors.

In this paper, we investigate the dynamic process of liquid bridge formation between two parallel hydrophobic plates with hydrophilic patches, previously studied in [1]. We propose a dynamic Hele-Shaw model to take advantage of the small aspect ratio between the gap width and the plate size. A constrained level set method is applied to solve the model equations numerically, where a global constraint is imposed in the evolution [2] stage together with local constraints in the reinitialization [3] stage of level set function in order to limit numerical mass loss. In contrast to the finite element method used in [2], we use a finite difference method with a 5th order HJWENO scheme for spatial discretization. To illustrate the effectiveness of the constrained method, we have compared the results obtained by the standard level set method with those from the constrained version. Our results show that the constrained level set method produces physically reasonable results while that of the standard method is less reliable. Our numerical results also show that the dynamic nature of the flow plays an important role in the process of liquid bridge formation and criteria based on static energy minimization approach has limited applicability.

We propose to extend the d’Humieres version of the lattice Boltzmann scheme to triangular meshes. We use Bravais lattices or more general lattices with the property that the degree of each internal vertex is supposed to be constant. On such meshes, it is possible to define the lattice Boltzmann scheme as a discrete particle method, without need of finite volume formulation or Delaunay-Voronoi hypothesis for the lattice. We test this idea for the heat equation and perform an asymptotic analysis with the Taylor expansion method for two schemes named D2T4 and D2T7. The results show a convergence up to second order accuracy and set new questions concerning a possible super-convergence.

The gas-kinetic scheme is applied to a depth-integrated continuum model for avalanche flows, namely the Savage-Hutter model. In this method, the continuum fluxes are calculated based on the pseudo particle motions which are relaxed from nonequilibrium to equilibrium states. The processes are described by the Bhatnagar-Gross-Krook (BGK) equation. The benefit of this scheme is its capability to resolve shock discontinuities sharply and to handle the vacuum state without special treatments. Because the Savage-Hutter equation bears an anisotropic stress on the tangential space of the topography, the equilibrium distribution function of the microscopic particles are shown to be bi-Maxwellian. These anisotropic stresses are the key to preserve the coordinate objectivity in the Savage-Hutter model. The effect of the anisotropic stress is illustrated by two examples: an axisymmetric dam break and a finite mass sliding on an inclined plane chute. It is found that the propagation of the flow fronts significantly depends on the orientation of the principal axes of the tangential stresses.

The immersed interface technique is incorporated into CIP method to solve one-dimensional hyperbolic equations with piecewise constant coefficients. The proposed method achieves the third order of accuracy in time and space in the vicinity of the interface where the coefficients have jump discontinuities, which is the same order of accuracy of the standard CIP scheme. Some numerical tests are given to verify the accuracy of the proposed method.

In this work, a robust, consistent, and coherent approach, termed as Modified Ghost Method (MGM), is developed to deal with the multi-medium interaction with elastic-plastic solid. This approach is simple to implement and keeps the solvers intact, and can handle multi-medium problems which involve various media including gas, liquid and solid. The MGM is first validated by two-dimensional (2D) cases and then is applied to study the interaction between elastic-plastic solid structure and the underwater explosion. The development of the wave system is described and analyzed. Furthermore, two kinds of complex solid structure subjected to underwater explosion are simulated. Finally, a complex solid structure immersed in water subjected to underwater explosion is simulated and analyzed. The numerical experiments show the viability, effectiveness and versatility of the proposed method which is able to accurately predict the wave pattern at various interfaces.

Quantum molecular dynamic simulations have been employed to study the equation of state (EOS) of fluid helium under shock compressions. The principal Hugoniot is determined from EOS, where corrections from atomic ionization are added onto the calculated data. Our simulation results indicate that principal Hugoniot shows good agreement with gas gun and laser driven experiments, and maximum compression ratio of 5.16 is reached at 106 GPa.

A data-driven model reduction strategy is presented for the representation of random polycrystal microstructures. Given a set of microstructure snapshots that satisfy certain statistical constraints such as given low-order moments of the grain size distribution, using a non-linear manifold learning approach, we identify the intrinsic low-dimensionality of the microstructure manifold. In addition to grain size, a linear dimensionality reduction technique (Karhunun-Loéve Expansion) is used to reduce the texture representation. The space of viable microstructures is mapped to a low-dimensional region thus facilitating the analysis and design of polycrystal microstructures. This methodology allows us to sample microstructure features in the reduced-order space thus making it a highly efficient, low-dimensional surrogate for representing microstructures (grain size and texture). We demonstrate the model reduction approach by computing the variability of homogenized thermal properties using sparse grid collocation in the reduced-order space that describes the grain size and orientation variability.

The probabilistic solutions of the nonlinear stochastic dynamic (NSD) systems with polynomial type of nonlinearity are investigated with the subspace-EPC method. The space of the state variables of large-scale nonlinear stochastic dynamic system excited by white noises is separated into two subspaces. Both sides of the Fokker-Planck-Kolmogorov (FPK) equation corresponding to the NSD system is then integrated over one of the subspaces. The FPK equation for the joint probability density function of the state variables in another subspace is formulated. Therefore, the FPK equation in low dimensions is obtained from the original FPK equation in high dimensions and it makes the problem of obtaining the probabilistic solutions of large-scale NSD systems solvable with the exponential polynomial closure method. Examples about the NSD systems with polynomial type of nonlinearity are given to show the effectiveness of the subspace-EPC method in these cases.

We present a fast Poisson solver on spherical shells. With a special change of variable, the radial part of the Laplacian transforms to a constant coefficient differential operator. As a result, the Fast Fourier Transform can be applied to solve the Poisson equation with operations. Numerical examples have confirmed the accuracy and robustness of the new scheme.

The Manley-Rowe constants of motion (MRC) are conservation laws written out for a dynamical system describing the time evolution of the amplitudes in resonant triad. In this paper we extend the concept of MRC to resonance clusters of any form yielding generalized Manley-Rowe constants (gMRC) and give a constructive method how to compute them. We also give details of a Mathematica implementation of this method. While MRC provide integrability of the underlying dynamical system, gMRC generally do not but may be used for qualitative and numerical study of dynamical systems describing generic resonance clusters.

The static shape of drop under electrowetting actuation is well studied and recent electrowetting theory and experiments confirm that the local contact angle (microscopic angle) is unaffected while the apparent contact angle (macroscopic angle) is characterized by the Lippmann-Young equation. On the other hand, the evolution of the drop motion under electrowetting actuation has received less attention. In this paper, we investigate the motion of a conducting water drop on an electrowetting device (EWD) using the level set method. We derive a contact line two-phase flow model under electrowetting actuation using energy dissipation by generalizing an existing contact line model without the electric field. Our model is consistent with the static electrowetting theory as the dynamic contact angle satisfies the static Young's equation under equilibrium conditions. Our steady state results show that the apparent contact angle predicted by our model satisfies the Lippmann-Young's relation. Our numerical results based on the drop maximum deformation agree with experimental observations and static electrowetting theory. Finally, we show that for drop motion our results are not as good due to the difficulty of computing singular electric field accurately. Nonetheless, they provide useful insights and ameaningful first step towards the understanding of the drop dynamics under electrowetting actuation.

Hermite methods, as introduced by Goodrich et al. in [15], combine Hermite interpolation and staggered (dual) grids to produce stable high order accurate schemes for the solution of hyperbolic PDEs. We introduce three variations of this Hermite method which do not involve time evolution on dual grids. Computational evidence is presented regarding stability, high order convergence, and dispersion/dissipation properties for each new method. Hermite methods may also be coupled to discontinuous Galerkin (DG) methods for additional geometric flexibility [4]. An example illustrates the simplification of this coupling for Hermite methods.

The properties of hydrogen atoms in a nano-diamond grain surrounded by an amorphous carbon shell are studied with Tight Binding computer simulations. Our samples model nano-diamond grains, of a few nanometers in size, that nucleate within an amorphous carbon matrix, as observed in deposition from a hydrocarbon rich plasma. The calculations show that the average hydrogen interstitial formation energy in the amorphous region is lower than in the nano-diamond core, therefore hydrogen interstitial sites in the in the amorphous region are more stable than in the nano-diamond core. This formation energy difference is the driving force for the diffusion of hydrogen atoms from nano-diamond grains into amorphous carbon regions. An energy well was observed on the amorphous side of the nano-diamond amorphous carbon interface: hydrogen atoms are expected to be trapped here. This scenario agrees with experimental results which show that hydrogen retention of diamond films increases with decreasing grain size, and suggest that hydrogen is bonded and trapped in nano-diamond grain boundaries and on internal grain surfaces.

A novel adaptive approach to compute the eigenenergies and eigenfunctions of the two-particle (electron-hole) Schrödinger equation including Coulomb attraction is presented. As an example, we analyze the energetically lowest exciton state of a thin one-dimensional semiconductor quantum wire in the presence of disorder which arises from the non-smooth interface between the wire and surrounding material. The eigenvalues of the corresponding Schrödinger equation, i.e., the one-dimensional exciton Wannier equation with disorder, correspond to the energies of excitons in the quantum wire. The wavefunctions, in turn, provide information on the optical properties of the wire.

We reformulate the problem of two interacting particles that both can move in one dimension as a stationary eigenvalue problem with two spacial dimensions in an appropriate weak form whose bilinear form is arranged to be symmetric, continuous, and coercive. The disorder of the wire is modelled by adding a potential in the Hamiltonian which is generated by normally distributed random numbers. The numerical solution of this problem is based on adaptive wavelets. Our scheme allows for a convergence proof of the resulting scheme together with complexity estimates. Numerical examples demonstrate the behavior of the smallest eigenvalue, the ground state energies of the exciton, together with the eigenstates depending on the strength and spatial correlation of disorder.

Standard compact scheme and upwinding compact scheme have high order accuracy and high resolution, but cannot capture the shock which is a discontinuity. This work developed a modified upwinding compact scheme which uses an effective shock detector to block compact scheme to cross the shock and a control function to mix the flux with WENO scheme near the shock. The new scheme makes the original compact scheme able to capture the shock sharply and, more importantly, keep high order accuracy and high resolution in the smooth area which is particularly important for shock boundary layer and shock acoustic interactions. Numerical results show the scheme is successful for 2-D Euler and 2-D Navier-Stokes solvers. The examples include 2-D incident shock, 2-D incident shock and boundary layer interaction. The scheme is robust, which does not involve case related parameters.

We investigate the hydrodynamic interactions of spherical colloidal nano particles and nano tetrahedra near a planar wall by means of molecular dynamics (MD) simulations of rigid particles within an all-atom solvent. For both spherical and nano-tetrahedral particles, we find that the parallel and perpendicular components of the local diffusion coefficient and viscosity, show good agreement with hydrodynamic theory of Faxén and Brenner. This provides further evidence that low perturbations from sphericality of a nanoparticle’s shape has little influence on its local diffusive behaviour, and that for this particular case, the continuum theory fluid dynamics is valid even down to molecular scales.

We develop an efficient, adaptive locally weighted projection regression (ALWPR) framework for uncertainty quantification (UQ) of systems governed by ordinary and partial differential equations. The algorithm adaptively selects the new input points with the largest predictive variance and decides when and where to add new local models. It effectively learns the local features and accurately quantifies the uncertainty in the prediction of the statistics. The developed methodology provides predictions and confidence intervals at any query input and can deal with multi-output cases. Numerical examples are presented to show the accuracy and efficiency of the ALWPR framework including problems with non-smooth local features such as discontinuities in the stochastic space.

We propose a simple, computationally efficient scheme for an X-ray spectrum simulator. The theoretical models describing the physical processes involved are employed in our Monte Carlo software in a coherent way, paving the way for straightforward future improvements. Our results compare satisfactorily to experimental results from literature and to results from dedicated simulation software. The simplicity, excellent statistical errors, and short execution time of our code recommend it for intensive use in X-ray generation simulations.