Implementation of contact line motion based on the phase-field lattice Boltzmann method.

This paper proposes a strategy to implement the free-energy-based wetting boundary condition within the phase-field lattice Boltzmann method. The greatest advantage of the proposed method is that the implementation of contact line motion can be significantly simplified while still maintaining good accuracy. For this purpose, the liquid-solid free energy is treated as a part of the chemical potential instead of the boundary condition, thus avoiding complicated interpolations with irregular geometries. Several numerical testing cases, including droplet spreading processes on the idea flat, inclined, and curved boundaries, are conducted, and the results demonstrate that the proposed method has good ability and satisfactory accuracy to simulate contact line motions.

Phase-field lattice Boltzmann model with singular mobility for quasi-incompressible two-phase flows.

In this paper, a lattice Boltzmann for quasi-incompressible two-phase flows is proposed based on the Cahn-Hilliard phase-field theory, which can be viewed as an improved model of a previous one [Yang and Guo, Phys. Rev. E 93, 043303 (2016)2470-004510.1103/PhysRevE.93.043303]. The model is composed of two LBE's, one for the Cahn-Hilliard equation (CHE) with a singular mobility, and the other for the quasi-incompressible Navier-Stokes equations (qINSE). Particularly, the LBE for the CHE uses an equilibrium distribution function containing a free parameter associated with the gradient of chemical potential, such that the variable (and even zero) mobility can be handled. In addition, the LBE for the qINSE uses an equilibrium distribution function containing another free parameter associated with the local shear rate, such that the large viscosity ratio problems can be handled. Several tests are first carried out to test the capability of the proposed LBE for the CHE in capturing phase interface, and the results demonstrate that the proposed model outperforms the original LBE model in terms of accuracy and stability. Furthermore, by coupling the hydrodynamic equations, the tests of double-stationary droplets and droplets falling problems indicate that the proposed model can reduce numerical dissipation and produce physically acceptable results at large time scales. The results of droplets falling and phase separation of binary fluid problems show that the present model can handle two-phase flows with large viscosity ratio up to the magnitude of 10^{4}.

Multiscale steady discrete unified gas kinetic scheme with macroscopic coarse mesh acceleration using preconditioned Krylov subspace method for multigroup neutron Boltzmann transport equation.

A multiscale steady discrete unified gas kinetic scheme with macroscopic coarse mesh acceleration [accelerated steady discrete unified gas kinetic scheme (SDUGKS)] is proposed to improve the convergence of the original SDUGKS for an optically thick system in solving the multigroup neutron Boltzmann transport equation (NBTE) to analyze the distribution of fission energy in the reactor core. In the accelerated SDUGKS, by solving the coarse mesh macroscopic governing equations (MGEs) derived from the moment equations of the NBTE, the numerical solutions of the NBTE on fine meshes at the mesoscopic level can be rapidly obtained from the prolongation of the coarse mesh solutions of the MGE. Furthermore, the use of the coarse mesh can greatly reduce the computational variables and improve the computational efficiency of the MGE. The biconjugate gradient stabilized Krylov subspace method with the modified incomplete LU preconditioner and the lower-upper symmetric-Gauss-Seidel sweeping method are implemented to solve the discrete systems of the macroscopic coarse mesh acceleration model and mesoscopic SDUGKS to further improve the numerical efficiency. Numerical solutions validate good numerical accuracy and high acceleration efficiency of the proposed accelerated SDUGKS for the complicated multiscale neutron transport problems.

Discrete unified gas kinetic scheme for continuum compressible flows.

In this paper, a discrete unified gas kinetic scheme (DUGKS) is proposed for continuum compressible gas flows based on the total energy kinetic model [Guo et al., Phys. Rev. E 75, 036704 (2007)1539-375510.1103/PhysRevE.75.036704]. The proposed DUGKS can be viewed as a special finite-volume lattice Boltzmann method for the compressible Navier-Stokes equations in the double distribution function formulation, in which the mass and momentum transport are described by the kinetic equation for a density distribution function (g), and the energy transport is described by the other one for an energy distribution function (h). To recover the full compressible Navier-Stokes equations exactly, the corresponding equilibrium distribution functions g^{eq} and h^{eq} are expanded as Hermite polynomials up to third and second orders, respectively. The velocity spaces for the kinetic equations are discretized according to the seventh and fifth Gauss-Hermite quadratures. Consequently, the computational efficiency of the present DUGKS can be much improved in comparison with previous versions using more discrete velocities required by the ninth Gauss-Hermite quadrature.

Unified preserving properties of kinetic schemes.

The kinetic theory provides a physical basis for developing multiscale methods for gas flows covering a wide range of flow regimes. A particular challenge for kinetic schemes is whether they can capture the correct hydrodynamic behaviors of the system in the continuum regime (i.e., as the Knudsen number ε≪1) without enforcing kinetic scale resolution. At the current stage, the main approach to analyze such a property is the asymptotic preserving (AP) concept, which aims to show whether a kinetic scheme reduces to a solver for the hydrodynamic equations as ε→0, such as the shock capturing scheme for the Euler equations. However, the detailed asymptotic properties of the kinetic scheme are indistinguishable when ε is small but finite under the AP framework. To distinguish different characteristics of kinetic schemes, in this paper we introduce the concept of unified preserving (UP) aiming at assessing asymptotic orders of a kinetic scheme by employing the modified equation approach and Chapman-Enskon analysis. It is shown that the UP properties of a kinetic scheme generally depend on the spatial and temporal accuracy and closely on the interconnections among three scales (kinetic scale, numerical scale, and hydrodynamic scale) and their corresponding coupled dynamics. Specifically, the numerical resolution and specific discretization of particle transport and collision determine the flow physics of the scheme in different regimes, especially in the near continuum limit. As two examples, the UP methodology is applied to analyze the discrete unified gas-kinetic scheme and a second-order implicit-explicit Runge-Kutta scheme in their asymptotic behaviors in the continuum limit.

Consistent lifting relations for the initialization of total-energy double-distribution-function kinetic models.

A lifting relation connecting the distribution function explicitly with the hydrodynamic variables is necessary for the Boltzmann equation-based mesoscopic approaches in order to correctly initialize a nonuniform hydrodynamic flow. We derive two lifting relations for Guo et al.'s total-energy double-distribution-function (DDF) kinetic model [Z. L. Guo et al., Phys. Rev. E 75, 036704 (2007)1539-375510.1103/PhysRevE.75.036704], one from the Hermite expansion of the conserved and nonconserved moments, and the second from the O(τ) Chapman-Enskog (CE) approximation of the Maxwellian exponential equilibrium. While both forms are consistent to the compressible Navier-Stokes-Fourier system theoretically, we stress that the latter may introduce numerical oscillations under the recently optimized discrete velocity models [Y. M. Qi et al., Phys. Fluids 34, 116101 (2022)10.1063/5.0120490], namely a 27 discrete velocity model of the seventh-order Gauss-Hermite quadrature (GHQ) accuracy (D3V27A7) for the velocity field combined with a 13 discrete velocity model of the fifth-order GHQ accuracy (D3V13A5) for the total energy. It is shown that the Hermite-expansion-based lifting relation can be alternatively derived from the latter approach using the truncated Hermite-polynomial equilibrium. Additionally, a relationship between the order of CE expansions and the truncated order of Hermite equilibria is developed to determine the minimal order of a Hermite equilibria required to recover any multiple-timescale macroscopic system. Next, three-dimensional compressible Taylor-Green vortex flows with different initial conditions and Ma numbers are simulated to demonstrate the effectiveness and potential issues of these lifting relations. The Hermite-expansion-based lifting relation works well in all cases, while the Chapman-Enskog-expansion-based lifting relation may produce numerical oscillations and a theoretical model is developed to predict such oscillations. Furthermore, the corresponding lifting relations for Qi et al.'s total energy DDF model [Y. M. Qi et al., Phys. Fluids 34, 116101 (2022)10.1063/5.0120490] are derived, and additional simulations are performed to illustrate the generality of our approach.

Discrete unified gas-kinetic scheme for the conservative Allen-Cahn equation.

In this paper, two discrete unified gas-kinetic scheme (DUGKS) methods with piecewise-parabolic flux reconstruction are presented for the conservative Allen-Cahn equation (CACE). One includes a temporal derivative of the order parameter in the force term while the other does not include temporal derivative in the force term but results in a modified CACE with additional terms. In the context of DUGKS, the continuum equations recovered from the piecewise-linear and piecewise-parabolic reconstructions for the fluxes at cell faces are subsequently derived. It is proved that the resulting equation with the piecewise-linear reconstruction is a first-order approximation to the discrete velocity kinetic equation due to the presence of the force term and the nonconservation property of the momentum of the collision model. To guarantee second-order accuracy of DUGKS, the piecewise-parabolic reconstruction for numerical flux is proposed. To validate the accuracy of the present DUGKS with the proposed flux evaluation, several benchmark problems, including the diagonal translation of a circular interface, the rotation of a Zalesak disk and the deformation of a circular interface, have been simulated. Numerical results show that the accuracy of both proposed DUGKS methods is almost comparable and improved compared with the DUGKS with linear flux reconstruction scheme.

Perturbation theory of thermal rectification.

In this paper, a perturbation theory of thermal rectification is developed for a thermal system where an effective thermal conductivity throughout the system can be identified and changes smoothly and slightly. This theory provides an analytical formula of the thermal rectification ratio with rigorous mathematical derivations and physical assumptions. The physical meanings and limitations of the present theory are discussed in detail. Furthermore, a physical relationship among the thermal rectification, system length, temperature difference, and thermal conductivity is built. It reveals the linear relationship between the thermal rectification ratio and temperature difference. Also, the size dependence of the thermal rectification relies on the specific form of the thermal conductivity. In addition, several previous experimental and numerical observations are well explained by this theory.

Heat vortex in hydrodynamic phonon transport of two-dimensional materials.

We study hydrodynamic phonon heat transport in two-dimensional (2D) materials. Starting from the Peierls-Boltzmann equation with the Callaway model approximation, we derive a 2D Guyer-Krumhansl-like equation describing hydrodynamic phonon transport, taking into account the quadratic dispersion of flexural phonons. In addition to Poiseuille flow, second sound propagation, the equation predicts heat current vortices and negative non-local thermal conductance in 2D materials, which are common in classical fluids but have not yet been considered in phonon transport. Our results also illustrate the universal transport behaviors of hydrodynamics, independent of the type of quasi-particles and their microscopic interactions.

Discrete unified gas kinetic scheme for all Knudsen number flows. IV. Strongly inhomogeneous fluids.

This work is an extension of the discrete unified gas kinetic scheme (DUGKS) from rarefied gas dynamics to strongly inhomogeneous dense fluid systems. The fluid molecular size can be ignored for dilute gases, while the nonlocal intermolecular collisions and the competition of solid-fluid and fluid-fluid interactions play an important role for surface-confined fluid flows at the nanometer scale. The nonequilibrium state induces strong fluid structural-confined inhomogeneity and anomalous fluid flow dynamics. According to the previous kinetic model [Guo et al., Phys. Rev. E 71, 035301(R) (2005)10.1103/PhysRevE.71.035301], the long-range intermolecular attraction is modeled by the mean-field approximation, and the volume exclusion effect is considered by the hard-sphere potential in the collision operator. The kinetic model is solved by the DUGKS, which has the characteristics of asymptotic preserving, low dissipation, second-order accuracy, and multidimensional nature. Both static fluid structure and dynamic flow behaviors are calculated and validated with Monte Carlo or molecular dynamics results. It is shown that the flow of dense fluid systems tends to that of rarefied gases as the dense degree decreases or the mean flow path increases. The DUGKS is proved to be applicable to simulate such nonequilibrium dense fluid systems.

High-order lattice-Boltzmann model for the Cahn-Hilliard equation.

The Cahn-Hilliard equation (CHE) is widely used in modeling two-phase fluid flows, and it is critical to solve this equation accurately to track the interface between the two phases. In this paper, a high-order lattice Boltzmann equation model is developed for the CHE via the fourth-order Chapman-Enskog expansion. A truncation error analysis is performed, and the leading error term proportional to the Peclet number is identified. The results are further confirmed by the Maxwell iteration. With the inclusion of a correction term for eliminating the main error term, the proposed model is able to recover the CHE up to third order. The proposed model is tested by several benchmark problems. The results show that the present model is capable of tracking the interface with improved accuracy and stability in comparison with the second-order one.

Spontaneous shrinkage of droplet on a wetting surface in the phase-field model.

Phase-field theory is widely used to model multiphase flow. The fact that a drop can shrink or grow spontaneously due to the redistribution of interface and bulk energies to minimize the system energy may produce ill effects on the simulation. In this Rapid Communication, the spontaneous behavior of a drop on a partially wetting surface is investigated. It is found that there exists a critical radius dependent on the contact angle, the domain size, and the interface width, below which the drop will eventually disappear. In particular, the critical radius can be very large when the surface becomes very hydrophilic. The theoretical prediction of the critical radius is verified numerically by simulating a drop on a surface with various contact angles, the domain sizes, and the interface widths.

Discrete unified gas kinetic scheme for all Knudsen number flows. III. Binary gas mixtures of Maxwell molecules.

Recently a discrete unified gas kinetic scheme (DUGKS) in a finite-volume formulation based on the Boltzmann model equation has been developed for gas flows in all flow regimes. The original DUGKS is designed for flows of single-species gases. In this work, we extend the DUGKS to flows of binary gas mixtures of Maxwell molecules based on the Andries-Aoki-Perthame kinetic model [P. Andries et al., J. Stat. Phys. 106, 993 (2002)JSTPBS0022-471510.1023/A:1014033703134. A particular feature of the method is that the flux at each cell interface is evaluated based on the characteristic solution of the kinetic equation itself; thus the numerical dissipation is low in comparison with that using direct reconstruction. Furthermore, the implicit treatment of the collision term enables the time step to be free from the restriction of the relaxation time. Unlike the DUGKS for single-species flows, a nonlinear system must be solved to determine the interaction parameters appearing in the equilibrium distribution function, which can be obtained analytically for Maxwell molecules. Several tests are performed to validate the scheme, including the shock structure problem under different Mach numbers and molar concentrations, the channel flow driven by a small gradient of pressure, temperature, or concentration, the plane Couette flow, and the shear driven cavity flow under different mass ratios and molar concentrations. The results are compared with those from other reliable numerical methods. The results show that the proposed scheme is an effective and reliable method for binary gas mixtures in all flow regimes.

Lattice Boltzmann model for high-order nonlinear partial differential equations.

In this paper, a general lattice Boltzmann (LB) model is proposed for the high-order nonlinear partial differential equation with the form ∂_{t}ϕ+∑_{k=1}^{m}α_{k}∂_{x}^{k}Π_{k}(ϕ)=0 (1≤k≤m≤6), α_{k} are constant coefficients, Π_{k}(ϕ) are some known differential functions of ϕ. As some special cases of the high-order nonlinear partial differential equation, the classical (m)KdV equation, KdV-Burgers equation, K(n,n)-Burgers equation, Kuramoto-Sivashinsky equation, and Kawahara equation can be solved by the present LB model. Compared to the available LB models, the most distinct characteristic of the present model is to introduce some suitable auxiliary moments such that the correct moments of equilibrium distribution function can be achieved. In addition, we also conducted a detailed Chapman-Enskog analysis, and found that the high-order nonlinear partial differential equation can be correctly recovered from the proposed LB model. Finally, a large number of simulations are performed, and it is found that the numerical results agree with the analytical solutions, and usually the present model is also more accurate than the existing LB models [H. Lai and C. Ma, Sci. China Ser. G 52, 1053 (2009)1672-179910.1007/s11433-009-0149-3; H. Lai and C. Ma, Phys. A (Amsterdam) 388, 1405 (2009)PHYADX0378-437110.1016/j.physa.2009.01.005] for high-order nonlinear partial differential equations.

Numerical study of nonequilibrium gas flow in a microchannel with a ratchet surface.

The nonequilibrium gas flow in a two-dimensional microchannel with a ratchet surface and a moving wall is investigated numerically with a kinetic method [Guo et al., Phys. Rev. E 91, 033313 (2015)]PLEEE81539-375510.1103/PhysRevE.91.033313. The presence of periodic asymmetrical ratchet structures on the bottom wall of the channel and the temperature difference between the walls of the channel result in a thermally induced flow, and hence a tangential propelling force on the wall. Such thermally induced propelling mechanism can be utilized as a model heat engine. In this article, the relations between the propelling force and the top wall moving velocity are obtained by solving the Boltzmann equation with the Shakhov model deterministically in a wide range of Knudsen numbers. The flow fields at both the static wall state and the critical state at which the thermally induced force cancels the drag force due to the active motion of the top wall are analyzed. A counterintuitive relation between the flow direction and the shear force is observed in the highly rarefied condition. The output power and thermal efficiency of the system working as a model heat engine are analyzed based on the momentum and energy transfer between the walls. The effects of Knudsen number, temperature difference, and geometric configurations are investigated. Guidance for improving the mechanical performance is discussed.

Issues associated with Galilean invariance on a moving solid boundary in the lattice Boltzmann method.

In lattice Boltzmann simulations involving moving solid boundaries, the momentum exchange between the solid and fluid phases was recently found to be not fully consistent with the principle of local Galilean invariance (GI) when the bounce-back schemes (BBS) and the momentum exchange method (MEM) are used. In the past, this inconsistency was resolved by introducing modified MEM schemes so that the overall moving-boundary algorithm could be more consistent with GI. However, in this paper we argue that the true origin of this violation of Galilean invariance (VGI) in the presence of a moving solid-fluid interface is due to the BBS itself, as the VGI error not only exists in the hydrodynamic force acting on the solid phase, but also in the boundary force exerted on the fluid phase, according to Newton's Third Law. The latter, however, has so far gone unnoticed in previously proposed modified MEM schemes. Based on this argument, we conclude that the previous modifications to the momentum exchange method are incomplete solutions to the VGI error in the lattice Boltzmann method (LBM). An implicit remedy to the VGI error in the LBM and its limitation is then revealed. To address the VGI error for a case when this implicit remedy does not exist, a bounce-back scheme based on coordinate transformation is proposed. Numerical tests in both laminar and turbulent flows show that the proposed scheme can effectively eliminate the errors associated with the usual bounce-back implementations on a no-slip solid boundary, and it can maintain an accurate momentum exchange calculation with minimal computational overhead.

A unified implicit scheme for kinetic model equations. Part I. Memory reduction technique.

A memory reduction technique is proposed for solving stationary kinetic model equations. As implied by an integral solution of the stationary kinetic equation, a velocity distribution function can be reconstructed from given macroscopic variables. Based on this fact, we propose a technique to reconstruct distribution function at discrete level, and employ it to develop an implicit numerical method for kinetic equations. The new implicit method only stores the macroscopic quantities which appear in the collision term, and does not store the distribution functions. As a result, enormous memory requirement for solving kinetic equations is totally relieved. Several boundary conditions, such as, inlet, outlet and isothermal boundaries, are discussed. Some numerical tests demonstrate the validity and efficiency of the technique. The new implicit solver provides nearly identical solution as the explicit kinetic solver, while the memory requirement is on the same order as the Navier-Stokes solver.

Unified implicit kinetic scheme for steady multiscale heat transfer based on the phonon Boltzmann transport equation.

An implicit kinetic scheme is proposed to solve the stationary phonon Boltzmann transport equation (BTE) for multiscale heat transfer problem. Compared to the conventional discrete ordinate method, the present method employs a macroscopic equation to accelerate the convergence in the diffusive regime. The macroscopic equation can be taken as a moment equation for phonon BTE. The heat flux in the macroscopic equation is evaluated from the nonequilibrium distribution function in the BTE, while the equilibrium state in BTE is determined by the macroscopic equation. These two processes exchange information from different scales, such that the method is applicable to the problems with a wide range of Knudsen numbers. Implicit discretization is implemented to solve both the macroscopic equation and the BTE. In addition, a memory reduction technique, which is originally developed for the stationary kinetic equation, is also extended to phonon BTE. Numerical comparisons show that the present scheme can predict reasonable results both in ballistic and diffusive regimes with high efficiency, while the memory requirement is on the same order as solving the Fourier law of heat conduction. The excellent agreement with benchmark and the rapid converging history prove that the proposed macro-micro coupling is a feasible solution to multiscale heat transfer problems.

Lattice Boltzmann model capable of mesoscopic vorticity computation.

It is well known that standard lattice Boltzmann (LB) models allow the strain-rate components to be computed mesoscopically (i.e., through the local particle distributions) and as such possess a second-order accuracy in strain rate. This is one of the appealing features of the lattice Boltzmann method (LBM) which is of only second-order accuracy in hydrodynamic velocity itself. However, no known LB model can provide the same quality for vorticity and pressure gradients. In this paper, we design a multiple-relaxation time LB model on a three-dimensional 27-discrete-velocity (D3Q27) lattice. A detailed Chapman-Enskog analysis is presented to illustrate all the necessary constraints in reproducing the isothermal Navier-Stokes equations. The remaining degrees of freedom are carefully analyzed to derive a model that accommodates mesoscopic computation of all the velocity and pressure gradients from the nonequilibrium moments. This way of vorticity calculation naturally ensures a second-order accuracy, which is also proven through an asymptotic analysis. We thus show, with enough degrees of freedom and appropriate modifications, the mesoscopic vorticity computation can be achieved in LBM. The resulting model is then validated in simulations of a three-dimensional decaying Taylor-Green flow, a lid-driven cavity flow, and a uniform flow passing a fixed sphere. Furthermore, it is shown that the mesoscopic vorticity computation can be realized even with single relaxation parameter.

Boundary scheme for linear heterogeneous surface reactions in the lattice Boltzmann method.

A boundary scheme is proposed to treat the linear heterogeneous surface reaction (i.e., general Robin boundary condition) for the lattice Boltzmann method (LBM) in this study. The basic idea of the present scheme is to compute the scalar variable gradient in the boundary condition with the moment of the nonequilibrium distribution functions. The unknown distribution functions on the boundary can then be obtained on the basis of the given boundary condition. For a straight wall, where the lattice nodes are located on the boundaries, both the scalar variable and its gradient can be expressed in terms of the distribution functions at the boundary node, and the scheme is purely local. The scheme is also extended to problems with a curved wall, in which a linear extrapolation is employed to realize the exact boundary position. A common feature of the two schemes lies in the easy treatment of the heterogenous reactions in comparison with existing methods. A number of simulations are performed to test the accuracy of the schemes. The results show that for flat walls the scheme can achieve second-order accuracy, while for curved walls the order of the accuracy is between 1.0 and 1.5.