In this paper, we propose a novel approach that employs kinetic equations to describe the collective dynamics emerging from graph-mediated pairwise interactions in multi-agent systems. We formally show that for large graphs and specific classes of interactions a statistical description of the graph topology, given in terms of the degree distribution embedded in a Boltzmann-type kinetic equation, is sufficient to capture the collective trends of networked interacting systems. This proves the validity of a commonly accepted heuristic assumption in statistically structured graph models, namely that the so-called connectivity of the agents is the only relevant parameter to be retained in a statistical description of the graph topology. Then, we validate our results by testing them numerically against real social network data.

Cells and organisms follow aligned structures in their environment, a process that can generate persistent migration paths. Kinetic transport equations are a popular modelling tool for describing biological movements at the mesoscopic level, yet their formulations usually assume a constant turning rate. Here we relax this simplification, extending to include a turning rate that varies according to the anisotropy of a heterogeneous environment. We extend known methods of parabolic and hyperbolic scaling and apply the results to cell movement on micropatterned domains. We show that inclusion of orientation dependence in the turning rate can lead to persistence of motion in an otherwise fully symmetric environment and generate enhanced diffusion in structured domains.

We propose a stochastic Galerkin method using sparse wavelet bases for the Boltzmann equation with multi-dimensional random inputs. Themethod uses locally supported piecewise polynomials as an orthonormal basis of the random space. By a sparse approach, only a moderate number of basis functions is required to achieve good accuracy in multi-dimensional random spaces. We discover a sparse structure of a set of basis-related coefficients, which allows us to accelerate the computation of the collision operator. Regularity of the solution of the Boltzmann equation in the random space and an accuracy result of the stochastic Galerkin method are proved in multi-dimensional cases. The efficiency of the method is illustrated by numerical examples with uncertainties from the initial data, boundary data and collision kernel.

Moment models are often used for the solution of kinetic equations such as the Boltzmann equation. Unfortunately, standard models like Grad's equations are not hyperbolic and can lead to nonphysical solutions. Newly derived moment models like the Hyperbolic Moment Equations and the Quadrature-Based Moment Equations yield globally hyperbolic equations but are given in partially conservative form that cannot be written as a conservative system.

In this paper we investigate the applicability of different dedicated numerical schemes to solve the partially conservative model equations. Caused by the non-conservative type of equation we obtain differences in the numerical solutions, but due to the structure of the moment systems we show that these effects are very small for standard simulation cases. After successful identification of useful numerical settings we show a convergence study for a shock tube problem and compare the results to a discrete velocity solution. The results are in good agreement with the reference solution and we see convergence considering an increasing number of moments.

Extended hydrodynamic models for carrier transport are derived from the semiconductor Boltzmann equation with relaxation time approximation of the scattering term, by using the globally hyperbolic moment method and the moment-dependent relaxation time. Incorporating the microscopic relaxation time and the applied voltage bias, a formula is proposed to determine the relaxation time for each moment equation, which sets different relaxation rates for different moments such that higher moments damp faster. The resulting models would give more satisfactory results of macroscopic quantities of interest with a high-order convergence to those of the underlying Boltzmann equation as the involved moments increase, in comparison to the corresponding moment models using a single relaxation time. In order to simulate the steady states efficiently, a multigrid solver is developed for the derived moment models. Numerical simulations of an n +-n-n + silicon diode are carried out to demonstrate the validation of the presented moment models, and the robustness and efficiency of the designed multigrid solver.

High-order and conservative phase space direct solvers that preserve the Euler asymptotic limit of the Boltzmann-BGK equation for modelling rarefied gas flows are explored and studied. The approach is based on the conservative discrete ordinate method for velocity space by using Gauss Hermite or Simpsons quadrature rule and conservation of macroscopic properties are enforced on the BGK collision operator. High-order asymptotic-preserving time integration is adopted and the spatial evolution is performed by high-order schemes including a finite difference weighted essentially non-oscillatory method and correction procedure via reconstruction schemes. An artificial viscosity dissipative model is introduced into the Boltzmann-BGK equation when the correction procedure via reconstruction scheme is used. The effects of the discrete velocity conservative property and accuracy of high-order formulations of kinetic schemes based on BGK model methods are provided. Extensive comparative tests with one-dimensional and two-dimensional problems in rarefied gas flows have been carried out to validate and illustrate the schemes presented. Potentially advantageous schemes in terms of stable large time step allowed and higher-order of accuracy are suggested.

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.

Homogeneous equilibrium model (HEM) has been widely used in cavitating flow simulations. The major feature of this model is that a single equation of state (EOS) is proposed to describe the thermal behavior of bubbly liquid, where both kinematic and thermal equilibrium is assumed between two phases. In this paper, the HEM was coupled with multi-relaxation-time lattice Boltzmann model (MRT-LBM) and the acoustic behavior was simulated. Two approaches were applied alternatively: adjusting speed of sound (Buick, J. Phys. A, 2006, 39:13807-13815) and setting real gas EOS. Both approaches result in high accuracy in acoustic speed predictions for different void (gas) volume of fractions. It is demonstrated that LBM could be successfully applied as a Navier-Stokes equation solver for industrial applications. However, further dissipation and dispersion analysis shows that Shan-Chen type approaches of LBM are deficient, especially in large wave-number region.

Moment equations provide a flexible framework for the approximation of the Boltzmann equation in kinetic gas theory. While moments up to second order are sufficient for the description of equilibrium processes, the inclusion of higher order moments, such as the heat flux vector, extends the validity of the Euler equations to non-equilibrium gas flows in a natural way.

Unfortunately, the classical closure theory proposed by Grad leads to moment equations, which suffer not only from a restricted hyperbolicity region but are also affected by non-physical sub-shocks in the continuous shock-structure problem if the shock velocity exceeds a critical value. Amore recently suggested closure theory based on the maximum entropy principle yields symmetric hyperbolic moment equations. However, if moments higher than second order are included, the computational demand of this closure can be overwhelming. Additionally, it was shown for the 5-moment system that the closing flux becomes singular on a subset of moments including the equilibrium state.

Motivated by recent promising results of closed-form, singular closures based on the maximum entropy approach, we study regularized singular closures that become singular on a subset of moments when the regularizing terms are removed. In order to study some implications of singular closures, we use a recently proposed explicit closure for the 5-moment equations. We show that this closure theory results in a hyperbolic system that can mitigate the problem of sub-shocks independent of the shock wave velocity and handle strongly non-equilibrium gas flows.

This study aims to investigate turbulent plasma flow using the lattice Boltzmann (LB) method. A double population model D2Q9-D2Q4 is employed to calculate the plasma velocity and temperature fields. Along with the calculation process a conversion procedure is made between the LB and the physical unit systems, so that thermo-physical properties variation is fully accounted for and the convergence is checked in physical space. The configuration domain and the boundary condition treatment are selected based on the most cited studies in order to illustrate a realistic situation. The jet morphology analysis gives credible results by comparison with commonly published works. It was demonstrated also that accounting for the substrate as wall boundary condition modify greatly the flow and temperature structures with may affect absolutely the particles behavior during its in-flight in the hot gas.

In this study, we present a new numerical model for crystal growth in a vertical solidification system. This model takes into account the buoyancy induced convective flow and its effect on the crystal growth process. The evolution of the crystal growth interface is simulated using the phase-field method. A semi-implicit lattice kinetics solver based on the Boltzmann equation is employed to model the unsteady incompressible flow. This model is used to investigate the effect of furnace operational conditions on crystal growth interface profiles and growth velocities. For a simple case of macroscopic radial growth, the phase-field model is validated against an analytical solution. The numerical simulations reveal that for a certain set of temperature boundary conditions, the heat transport in the melt near the phase interface is diffusion dominant and advection is suppressed.

An accurate and direct algorithm for solving the semiclassical Boltzmann equation with relaxation time approximation in phase space is presented for parallel treatment of rarefied gas flows of particles of three statistics. The discrete ordinate method is first applied to discretize the velocity space of the distribution function to render a set of scalar conservation laws with source term. The high order weighted essentially non-oscillatory scheme is then implemented to capture the time evolution of the discretized velocity distribution function in physical space and time. The method is developed for two space dimensions and implemented on gas particles that obey the Maxwell-Boltzmann, Bose-Einstein and Fermi-Dirac statistics. Computational examples in one- and two-dimensional initial value problems of rarefied gas flows are presented and the results indicating good resolution of the main flow features can be achieved. Flows of wide range of relaxation times and Knudsen numbers covering different flow regimes are computed to validate the robustness of the method. The recovery of quantum statistics to the classical limit is also tested for small fugacity values.

As is known, the numerical stiffness arising from the small mean free path is one of the main difficulties in the kinetic equations. In this paper, we derive both the split and the unsplit schemes for the linear semiconductor Boltzmann equation with a diffusive scaling. In the two schemes, the anisotropic collision operator is realized by the “BGK”-penalty method, which is proposed by Filbet and Jin [F. Filbet and S. Jin, J. Comp. Phys. 229(20), 7625-7648, 2010] for the kinetic equations and the related problems having stiff sources. According to the numerical results, both of the schemes are shown to be uniformly convergent and asymptotic-preserving. Besides, numerical evidences suggest that the unsplit scheme has a better numerical stability than the split scheme.

The Boltzmann equation (BE) for gas flows is a time-dependent nonlinear differential-integral equation in 6 dimensions. The current simplified practice is to linearize the collision integral in BE by the BGK model using Maxwellian equilibrium distribution and to approximate the moment integrals by the discrete ordinate method (DOM) using a finite set of velocity quadrature points. Such simplification reduces the dimensions from 6 to 3, and leads to a set of linearized discrete BEs. The main difficulty of the currently used (conventional) numerical procedures occurs when the mean velocity and the variation of temperature are large that requires an extremely large number of quadrature points. In this paper, a novel dynamic scheme that requires only a small number of quadrature points is proposed. This is achieved by a velocity-coordinate transformation consisting of Galilean translation and thermal normalization so that the transformed velocity space is independent of mean velocity and temperature. This enables the efficient implementation of Gaussian-Hermite quadrature. The velocity quadrature points in the new velocity space are fixed while the correspondent quadrature points in the physical space change from time to time and from position to position. By this dynamic nature in the physical space, this new quadrature scheme is termed as the dynamic quadrature scheme (DQS). The DQS was implemented to the DOM and the lattice Boltzmann method (LBM). These new methods with DQS are therefore termed as the dynamic discrete ordinate method (DDOM) and the dynamic lattice Boltzmann method (DLBM), respectively. The new DDOM and DLBM have been tested and validated with several testing problems. Of the same accuracy in numerical results, the proposed schemes are much faster than the conventional schemes. Furthermore, the new DLBM have effectively removed the incompressible and isothermal restrictions encountered by the conventional LBM.

We propose a deterministic solver for the time-dependent multi-subband Boltzmann transport equation (MSBTE) for the two dimensional (2D) electron gas in double gate metal oxide semiconductor field effect transistors (MOSFETs) with flared out source/drain contacts. A realistic model with six-valleys of the conduction band of silicon and both intra-valley and inter-valley phonon-electron scattering is solved. We propose a second order finite volume method based on the positive and flux conservative (PFC) method to discretize the Boltzmann transport equations (BTEs). The transport part of the BTEs is split into two problems. One is a 1D transport problem in the position space, and the other is a 2D transport problem in the wavevector space. In order to reduce the splitting error, the 2D transport problem in the wavevector space is solved directly by using the PFC method instead of splitting into two 1D problems. The solver is applied to a nanoscale double gate MOSFET and the current-voltage characteristic is investigated. Comparison of the numerical results with ballistic solutions show that the scattering influence is not ignorable even when the size of a nanoscale semiconductor device goes to the scale of the electron mean free path.

Realization of the Shan-Chen multiphase flow lattice Boltzmann model is considered in the framework of the higher-order Galilean invariant lattices. The present multiphase lattice Boltzmann model is used in two-dimensional simulation of droplet collisions at high Weber numbers. Results are found to be in a good agreement with experimental findings.