arXiv subjects

Guangcai Zhang

Publications and source records attributed to Guangcai Zhang.

At least 37 records · Page 2Linked to original sources

arXiv2015

Double-distribution-function discrete Boltzmann model for combustion

A 2-dimensional discrete Boltzmann model for combustion is presented. Mathematically, the model is composed of two coupled discrete Boltzmann equations for two species and a phenomenological equation for chemical reaction process. Physically, the model is equivalent to a reactive Navier-Stokes model supplemented by a coarse-grained model for the thermodynamic nonequilibrium behaviours. This model adopts 16 discrete velocities. It works for both subsonic and supersonic combustion phenomena with flexible specific heat ratio. To discuss the physical accuracy of the coarse-grained model for nonequilibrium behaviours, three other discrete velocity models are used for comparisons. Numerical results are compared with analytical solutions based on both the first-order and second-order truncations of the distribution function. It is confirmed that the physical accuracy increases with the increasing moment relations needed by nonequlibrium manifestations. Furthermore, compared with the single distribution function model, this model can simulate more details of combustion.

cond-mat.soft↗

arXiv2015

Discrete Boltzmann modeling of multiphase flows: hydrodynamic and thermodynamic non-equilibrium effects

A discrete Boltzmann model (DBM) is developed to investigate the hydrodynamic and thermodynamic non-equilibrium (TNE) effects in phase separation processes. The interparticle force drives changes and the gradient force, induced by gradients of macroscopic quantities, opposes them. In this paper, we investigate the interplay between them by providing detailed inspection of various non-equilibrium observables. Based on the TNE features, we define a TNE strength which roughly estimates the deviation amplitude from the thermodynamic equilibrium. The time evolution of the TNE intensity provides a convenient and efficient physical criterion to discriminate the stages of the spinodal decomposition and domain growth. Via the DBM simulation and this criterion, we quantitatively study the effects of latent heat and surface tension on phase separation. It is found that, the TNE strength attains its maximum at the end of the spinodal decomposition stage, and it decreases when the latent heat increases from zero. The surface tension effects are threefold, to prolong the duration of the spinodal decomposition stage, decrease the maximum TNE intensity, and accelerate the speed of the domain growth stage.

cond-mat.soft↗

arXiv2015

Multiple-relaxation-time lattice Boltzmann kinetic model for combustion

To probe both the Hydrodynamic Non-Equilibrium (HNE) and Thermodynamic Non-Equilibrium (TNE) in the combustion process, a two-dimensional Multiple-Relaxation-Time (MRT) version of Lattice Boltzmann Kinetic Model(LBKM) for combustion phenomena is presented. The chemical energy released in the progress of combustion is dynamically coupled into the system by adding a chemical term to the LB kinetic equation. Beside describing the evolutions of the conserved quantities, the density, momentum and energy, which are what the Navier-Stokes model describes, the MRT-LBKM presents also a coarse-grained description on the evolutions of some non-conserved quantities. The current model works for both subsonic and supersonic flows with or without chemical reaction. In this model both the specific-heat ratio and the Prandtl number are flexible, the TNE effects are naturally presented in each simulation step. The model is verified and validated via well-known benchmark tests. As an initial application, various non-equilibrium behaviours, including the complex interplays between various HNEs, between various TNEs and between the HNE and TNE, around the detonation wave in the unsteady and steady one-dimensional detonation processes are preliminarily probed. It is found that the system viscosity (or heat conductivity) decreases the local TNE, but increase the global TNE around the detonation wave, that even locally, the system viscosity (or heat conductivity) results in two kinds of competing trends, to increase and to decrease the TNE effects. The physical reason is that the viscosity (or heat conductivity) takes part in both the thermodynamic and hydrodynamic responses.

cond-mat.soft↗

arXiv2014

Polar coordinate lattice Boltzmann kinetic modeling of detonation phenomena

A novel polar coordinate lattice Boltzmann kinetic model for detonation phenomena is presented and applied to investigate typical implosion and explosion processes. In this model, the change of discrete distribution function due to local chemical reaction is dynamically coupled into in the modified lattice Boltzmann equation, which could recovery the Navier-Stokes equations, including contribution of chemical reaction, via the Chapman-Enskog expansion. For the numerical investigations, the main focuses are the nonequilibrium behaviors in these processes. The system at the disc center is always in its thermodynamic equilibrium. The internal kinetic energies in different degrees freedoms around the detonation front do not coincide due to the fluid viscosity. They show the maximum difference at the inflexion point where the pressure has the largest spatial derivative. The dependence of the reaction rate on the pressure, influences of the shock strength and reaction rate on the departure amplitude of the system from its local thermodynamic equilibrium are probed.

cond-mat.soft↗

arXiv2014

Discrete Boltzmann model of compressible flows with spherical or cylindrical symmetry

To study simultaneously the hydrodynamic and thermodynamic behaviors in compressible flow systems with spherical or cylindrical symmetry, we present a theoretical framework for constructing Discrete Boltzmann Model(DBM) with spherical or cylindrical symmetry in spherical or cylindrical coordinates. To this aim, a key technique is to use \emph{local} Cartesian coordinates to describe the particle velocity in the kinetic model. Thus, the geometric effects, like the divergence and convergence, are described as a \textquotedblleft force term\textquotedblright . Even though the hydrodynamic models are one- or two-dimensional, the DBM needs a Discrete Velocity Model(DVM) with 3 dimensions. We use a DVM with 26 velocities to formulate the DBM which recovers the Navier-Stokes equations with spherical or cylindrical symmetry in the hydrodynamic limit. For the system with \emph{global} cylindrical symmetry, we formulated also a DBM based on a DVM with 2 dimensions and 16 velocities. In terms of the nonconserved moments, we define two sets of measures for the deviations of the system from its thermodynamic equilibrium state. The extension of current model to the multiple-relaxation-time version is straightforward.

cond-mat.stat-mech↗

arXiv2014

Discrete Boltzmann modeling of liquid-vapor system

We further probe the Discrete Boltzmann Modeling(DBM) of the single-component two phase flows or the liquid-vapor system. There are two kinds of nonequilibrium effects in the system. The first is the Mechanical NonEquilibrium(MNE). The second is the Thermodynamic NonEquilibrium(TNE). The MNE is well described in the traditional fluid dynamic theory. The description of TNE resorts to the gas kinetic theory. Since based on the Boltzmann equation, the DBM makes possible to analyze both the MNE and TNE. The TNE is the main discussion of this work. A major purpose of this work is to show that the DBM results can be used to confirm and/or improve the macroscopic modeling of complex system.

cond-mat.soft↗

arXiv2014

Lattice Boltzmann kinetic modeling and simulation of thermal liquid-vapor system

We present a highly efficient lattice Boltzmann (LB) kinetic model for thermal liquid-vapor system. Three key components are as beow: (i) a discrete velocity model by Kataoka \emph{et al.} [Phys. Rev. E \textbf{69}, 035701(R)(2004)]; (ii) a forcing term $I_{i}$ aiming to describe the interfacial stress and recover the van der Waals equation of state by Gonnella \emph{et al.} [Phys. Rev. E \textbf{76}, 036703 (2007)]; and (iii) a Windowed Fast Fourier Transform (WFFT) scheme and its inverse by our group [Phys. Rev. E \textbf{84}, 046715 (2011)] for solving the spatial derivatives, together with a second-order Runge-Kutta (RK) finite difference scheme for solving the temporal derivative in the LB equation. The model is verified and validated by well-known benchmark tests. The results recovered from the present model are well consistent with previous ones[Phys. Rev. E \textbf{84}, 046715 (2011)] or theoretical analysis. The usage of less discrete velocities, high-order RK algorithm and WFFT scheme with 16th-order in precision makes the model more efficient by about $10$ times and more accurate than the original one.

cond-mat.soft↗

arXiv2014

The different roles of Pu-oxide overlayers in the hydrogenation of Pu-metal: An ab initio molecular dynamics study based on vdW-DFT+U

Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H$_{2}$ impingement against the stoichiometric PuO$_{2}$(111), the reduced PuO$_{2}$(111), and the stoichiometric $α$-Pu$_{2}$O$_{3}$(111) surfaces. The hydrogen molecular physisorption states, which can not be captured by pure DFT+\textit{U} method, are obtained by employing the vdW-DFT+\textit{U} scheme. We show that except for the weak physisorption, PuO$_{2}$(111) surfaces are so difficult of access that almost all of the H$_{2}$ molecules will bounce back to the vacuum when their initial kinetic energies are not sufficient. Although the dissociative adsorption of H$_{2}$ on PuO$_{2}$(111) surfaces is found to be very exothermic, the collision-induced dissociation barriers of H$_{2}$ are calculated to be as high as $3.2$ eV and $2.0$ eV for stoichiometric and reduced PuO$_{2}$ surfaces, respectively. Unlike PuO$_{2}$, our AIMD study directly reveals that the hydrogen molecules can penetrate into $α$-Pu$_{2}$O$_{3}$(111) surface and diffuse easily due to the $25$\ native O vacancies located along the $\langle $111$\rangle $ diagonals of $α$-Pu$_{2}$O$_{3}$ matrix. By examining the temperature effect and the internal vibrational excitations of H$_{2}$, we provide a detailed insight into the interaction dynamics of H$_{2}$ in $α$-Pu$_{2}$O$_{3}$. The optimum pathways for hydrogen penetration and diffusion, the corresponding energy barriers ($1.0$ eV and $0.53$ eV, respectively) and rate constants are systematically calculated. Overall, our study fairly reveals the different interaction mechanisms between H$_{2}$ and Pu-oxide surfaces, which have strong implications to the interpretation of experimental observations.

cond-mat.mtrl-sci↗

arXiv2014

Polar coordinate lattice Boltzmann modeling of compressible flows

We present a polar coordinate lattice Boltzmann kinetic model for compressible flows. A method to recover the continuum distribution function from the discrete distribution function is indicated. Within the model, a hybrid scheme being similar to, but different from, the operator splitting is proposed. The temporal evolution is calculated analytically, and the convection term is solved via a modifiedWarming-Beam (MWB) scheme.Within theMWB scheme a suitable switch function is introduced. The current model works not only for subsonic flows but also for supersonic flows. It is validated and verified via the following well-known benchmark tests: (i) the rotational flow, (ii) the stable shock tube problem, (iii) the Richtmyer-Meshkov (RM) instability, and (iv) the Kelvin-Helmholtz instability. As an original application, we studied the nonequilibrium characteristics of the system around three kinds of interfaces, the shock wave, the rarefaction wave, and the material interface, for two specific cases. In one of the two cases, the material interface is initially perturbed, and consequently the RMinstability occurs. It is found that themacroscopic effects due to deviating from thermodynamic equilibrium around thematerial interface differ significantly from those around the mechanical interfaces. The initial perturbation at the material interface enhances the coupling of molecular motions in different degrees of freedom. The amplitude of deviation from thermodynamic equilibrium around the shock wave is much higher than those around the rarefaction wave and material interface. By comparing each component of the high-order moments and its value in equilibrium, we can draw qualitatively the main behavior of the actual distribution function.

cond-mat.soft↗

arXiv2013

Simulation study on cavity growth in ductile metal materials under dynamic loading

Cavity growth in ductile metal materials under dynamic loading is investigated via the material point method. Two typical cavity effects in the region subjected to rarefaction wave are identified: (i) part of material particles flow away from the cavity in comparison to the initial loading velocity, (ii) local regions show weaker negative or even positive pressures. Neighboring cavities interact via coalescence of isobaric contours. The growth of cavity under tension shows staged behaviors. After the initial slow stage, the volume and the dimensions in both the tensile and transverse directions show linear growth rate with time until the global tensile wave arrives at the upper free surface. It is interesting that the growth rate in the transverse direction is faster than that in the tensile direction. The volume growth rate linearly increases with the initial tensile velocity. After the global tensile wave passed the cavity, both the maximum particle velocity in the tensile direction and the maximum particle velocity in the opposite direction increase logarithmically with the initial tensile speed. The shock wave reflected back from the cavity and compression wave from the free surface induce the initial behavior of interfacial instabilities such as the Richtmyer-Meshkov instability, which is mainly responsible for the irregularity in the morphology of deformed cavity. The local temperatures and distribution of hot spots are determined by the plastic work. Compared with the dynamical process, the heat conduction is much slower.

cond-mat.mtrl-sci↗

arXiv2013

Lattice BGK kinetic model for high speed compressible flows: hydrodynamic and nonequilibrium behaviors

We present a simple and general approach to formulate the lattice BGK model for high speed compressible flows. The main point consists of two parts: an appropriate discrete equilibrium distribution function (DEDF) $\mathbf{f}^{eq}$ and a discrete velocity model with flexible velocity size. The DEDF is obtained by $\mathbf{f}^{eq}=\mathbf{C}^{-1}\mathbf{M}$, where $\mathbf{M}$ is a set of moment of the Maxwellian distribution function, and $\mathbf{C}$ is the matrix connecting the DEDF and the moments. The numerical components of $\mathbf{C}$ are determined by the discrete velocity model. The calculation of $\mathbf{C}^{-1}$ is based on the analytic solution which is a function of the parameter controlling the sizes of discrete velocity. The choosing of discrete velocity model has a high flexibility. The specific heat ratio of the system can be flexible. The approach works for the one-, two- and three-dimensional model constructions. As an example, we compose a new lattice BGK kinetic model which works not only for recovering the Navier-Stokes equations in the continuum limit but also for measuring the departure of system from its thermodynamic equilibrium. Via adjusting the sizes of the discrete velocities the stably simulated Mach number can be significantly increased up to 30 or even higher. The model is verified and validated by well-known benchmark tests. Some macroscopic behaviors of the system due to deviating from thermodynamic equilibrium around the shock wave interfaces are shown.

cond-mat.soft↗

arXiv2013

Two dimensional MRT LB model for compressible and incompressible flows

In the paper we extend the Multiple-Relaxation-Time (MRT) Lattice Boltzmann (LB) model proposed in [Europhys. Lett. \textbf{90}, 54003 (2010)] so that it is suitable also for incompressible flows. To decrease the artificial oscillations, the convection term is discretized by the flux limiter scheme with splitting technique. New model is validated by some well-known benchmark tests, including Riemann problem and Couette flow, and satisfying agreements are obtained between the simulation results and analytical ones. In order to show the merit of LB model over traditional methods, the non-equilibrium characteristics of system are solved. The simulation results are consistent with physical analysis.

cond-mat.soft↗

arXiv2013

Lattice Boltzmann model for combustion and detonation

In this paper we present a lattice Boltzmann model for combustion and detonation. In this model the fluid behavior is described by a finite-difference lattice Boltzmann model by Gan et al. [Physica A, 2008, 387: 1721]. The chemical reaction is described by the Lee-Tarver model [Phys. Fluids, 1980, 23: 2362]. The reaction heat is naturally coupled with the flow behavior. Due to the separation of time scales in the chemical and thermodynamic processes, a key technique for a successful simulation is to use the operator-splitting scheme. The new model is verified and validated by well-known benchmark tests. As a specific application of the new model, we studied the simple steady detonation phenomenon. To show the merit of LB model over the traditional ones, we focus on the reaction zone to study the non-equilibrium effects. It is interesting to find that, at the von Neumann peak, the system is nearly in its thermodynamic equilibrium. At the two sides of the von Neumann peak, the system deviates from its equilibrium in opposite directions. In the front of von Neumann peak, due to the strong compression from the reaction product behind the von Neumann peak, the system experiences a sudden deviation from thermodynamic equilibrium. Behind the von Neumann peak, the release of chemical energy results in thermal expansion of the matter within the reaction zone, which drives the system to deviate the thermodynamic equilibrium in the opposite direction. From the deviation from thermodynamic equilibrium, defined in this paper, one can understand more on the macroscopic effects of the system due to the deviation from its thermodynamic equilibrium.

cond-mat.soft↗

arXiv2012

Cellular automata model for elastic solid material

The Cellular Automaton (CA) modeling and simulation of solid dynamics is a long-standing difficult problem. In this paper we present a new two-dimensional CA model for solid dynamics. In this model the solid body is represented by a set of white and black particles alternatively positioned in the $x$- and $y$- directions. The force acting on each particle is represented by the linear summation of relative displacements of the nearest-neighboring particles. The key technique in this new model is the construction of eight coefficient matrices. Theoretical and numerical analyses show that the present model can be mathematically described by a conservative system. So, it works for elastic material. In the continuum limit the CA model recovers the well-known Navier equations. The coefficient matrices are related to the shear module and Poisson ratio of the material body. Compared with previous CA model for solid body, this model realizes the natural coupling of deformations in the $x$- and $y$- directions. Consequently, the wave phenomena related to the Poisson ratio effects are successfully recovered. This work advances significantly the CA modeling and simulation in the field of computational solid dynamics.

nlin.CG↗

arXiv2012

Lattice Boltzmann modeling and simulation of compressible flows

In this mini-review we summarize the progress of Lattice Boltzmann(LB) modeling and simulating compressible flows in our group in recent years. Main contents include (i) Single-Relaxation-Time(SRT) LB model supplemented by additional viscosity, (ii) Multiple-Relaxation-Time(MRT) LB model, and (iii) LB study on hydrodynamic instabilities. The former two belong to improvements of physical modeling and the third belongs to simulation or application. The SRT-LB model supplemented by additional viscosity keeps the original framework of Lattice Bhatnagar-Gross-Krook (LBGK). So, it is easier and more convenient for previous SRT-LB users. The MRT-LB is a completely new framework for physical modeling. It significantly extends the range of LB applications. The cost is longer computational time. The developed SRT-LB and MRT-LB are complementary from the sides of convenience and applicability.

cond-mat.soft↗

arXiv2011

Phase separation in thermal systems: LB study and morphological characterization

We investigate thermal and isothermal symmetric liquid-vapor separations via a FFT-Thermal Lattice Boltzmann (FFT-TLB) model. Structure factor, domain size and Minkowski functionals are employed to characterize the density and velocity fields as well as to understand the configurations and the kinetic processes. Compared with the isothermal phase separation, the freedom in temperature prolongs the Spinodal Decomposition (SD) stage and induces different rheological and morphological behaviors in the thermal system. After the transient procedure, both the thermal and isothermal separations show power-law scalings in domain growth; while the exponent for thermal system is lower than that for isothermal system. With respect to the density of field, the isothermal system presents more likely bicontinuous configurations with narrower interfaces, while the thermal system presents more likely configurations with scattered bubbles. Heat creation, conduction and lower interfacial stresses are main reasons for the differences in thermal system. Different from the case with isothermal phase separation, the release of latent heat causes the changing of local temperature which results in new local mechanical balance. When the Prandtl number becomes smaller, the system approaches thermodynamical equilibrium more quickly. The increasing of mean temperature makes lower the interfacial stress in the following way: $σ=σ_{0}[(T_{c}-T)/(T_{c}-T_{0})]^{3/2}$, where $T_{c}$ is the critical temperature and $σ_{0}$ is the interfacial stress at a reference temperature $T_{0}$, which is the main reason for lower growth exponent in thermal case.

cond-mat.soft↗

arXiv2011

Prandtl number effects in MRT Lattice Boltzmann models for shocked and unshocked compressible fluids

For compressible fluids under shock wave reaction, we have proposed two Multiple-Relaxation-Time (MRT) Lattice Boltzmann (LB) models [F. Chen, et al, EPL \textbf{90} (2010) 54003; Phys. Lett. A \textbf{375} (2011) 2129.]. In this paper, we construct a new MRT Lattice Boltzmann model which is not only for the shocked compressible fluids, but also for the unshocked compressible fluids. To make the model work for unshocked compressible fluids, a key step is to modify the collision operators of energy flux so that the viscous coefficient in momentum equation is consistent with that in energy equation even in the unshocked system. The unnecessity of the modification for systems under strong shock is analyzed. The model is validated by some well-known benchmark tests, including (i) thermal Couette flow, (ii) Riemann problem, (iii) Richtmyer-Meshkov instability. The first system is unshocked and the latter two are shocked. In all the three systems, the Prandtl numbers effects are checked. Satisfying agreements are obtained between new model results and analytical ones or other numerical results.

cond-mat.soft↗

arXiv2011

FFT-LB modeling of thermal liquid-vapor systems

We further develop a thermal LB model for multiphase flows. In the improved model, we propose to use the FFT scheme to calculate both the convection term and external force term. The usage of FFT scheme is detailed and analyzed. By using the FFT algorithm spatiotemporal discretization errors are decreased dramatically and the conservation of total energy is much better preserved. A direct consequence of the improvement is that the unphysical spurious velocities at the interfacial regions can be damped to neglectable scale. Together with the better conservation of total energy, the more accurate flow velocities lead to the more accurate temperature field which determines the dynamical and final states of the system. With the new model, the phase diagram of the liquid-vapor system obtained from simulation is more consistent with that from theoretical calculation. Very sharp interfaces can be achieved. The accuracy of simulation results are also verified by the Laplace law. The FFT scheme can be easily applied to other models for multiphase flows.

cond-mat.soft↗