arXiv subjects

Zhijie Xu

Publications and source records attributed to Zhijie Xu.

53 records · Page 3Linked to original sources

arXiv2018

Upscaling of Solute Transport in Heterogeneous Media with Non-uniform Flow and Dispersion Fields

An analytical and computational model for non-reactive solute transport in periodic heterogeneous media with arbitrary non-uniform flow and dispersion fields within the unit cell of length ε is described. The model lumps the effect of non-uniform flow and dispersion into an effective advection velocity Ve and an effective dispersion coefficient De. It is shown that both Ve and De are scale-dependent (dependent on the length scale of the microscopic heterogeneity, ε), dependent on the Péclet number Pe, and on a dimensionless parameter α that represents the effects of microscopic heterogeneity. The parameter α, confined to the range of [-0.5, 0.5] for the numerical example presented, depends on the flow direction and non-uniform flow and dispersion fields. Effective advection velocity Ve and dispersion coefficient De can be derived for any given flow and dispersion fields, and ε. Homogenized solutions describing the macroscopic variations can be obtained from the effective model. Solutions with sub-unit-cell accuracy can be constructed by homogenized solutions and its spatial derivatives. A numerical implementation of the model compared with direct numerical solutions using a fine grid, demonstrated that the new method was in good agreement with direct solutions, but with significant computational savings.

physics.flu-dyn↗

arXiv2018

Phase field and level set methods for modeling solute precipitation and/or dissolution

The dynamics of solid-liquid interfaces controlled by solute precipitation and/or dissolution due to the chemical reaction at the interface were computed in two dimensions using a phase field models. Sharp-interface asymptotic analysis demonstrated that the phase field solutions should converge to the proper sharp-interface precipitation/dissolution limit. For the purpose of comparison, the numerical solution of the sharp-interface model for solute precipitation/dissolution was directly solved using a level set method. In general, the phase field results are found in good agreement with the level set results for all reaction rates and geometry configurations investigated. Present study supports the applications of both methods to more complicated and realistic reactive systems, including the nuclear waste release and mineral precipitation and dissolution.

physics.comp-ph↗

arXiv2018

Metal Oxidation Kinetics and the Transition from Thin to Thick Films

We report an investigation of growth kinetics and transition from thin to thick films during metal oxidation. In the thin film limit (< 20 nm), Cabrera and Mott's theory is usually adopted by explicitly considering ionic drift through the oxide in response to electric fields, where the growth kinetics follow an inverse logarithmic law. It is generally accepted that Wagner's theory, involving self-diffusion, is valid only in the limit of thick film regime and leads to parabolic growth kinetics. Theory presented here unifies the two models and provides a complete description of oxidation including the transition from thin to thick film. The range of validity of Cabrera and Mott's theory and Wagner's theory can be well defined in terms of the Debye-Huckel screening length. The transition from drift-dominated ionic transport for thin film to diffusion-dominated transport for thick film is found to strictly follow the direct logarithmic law that is frequently observed in many experiments.

physics.chem-ph↗

arXiv2018

A Reduced-Boundary-Function Method for Convective Heat Transfer with Axial Heat Conduction and Viscous Dissipation

We introduce a new method of solution for the convective heat transfer under forced laminar flow that is confined by two parallel plates with a distance of 2a or by a circular tube with a radius of a. The advection-conduction equation is first mapped onto the boundary. The original problem of solving the unknown field T(x,r,t) is reduced to seek the solutions of T at the boundary (r=a or r=0, r is the distance from the center line shown in Fig. 1), i.e. the boundary functions. In this manner, the original problem is significantly simplified by reducing the problem dimensions from 3 to 2. The unknown field T(x,r,t) can be eventually solved in terms of these boundary functions. The method is applied to the convective heat transfer with uniform wall temperature boundary condition and with heat exchange between flowing fluids and its surroundings that is relevant to the geothermal applications. Analytical solutions are presented and validated for the steady state problem using the proposed method.

math-ph↗

arXiv2018

Higher Order Continuum Wave Equation Calibrated on Lattice Dynamics

The classical approach to linking lattice dynamics properties to continuum equations of motion, the "method of long waves," is extended to include higher order terms. The additional terms account for non-local and non-linear effects. In the first part of the article, the derivation is made within the harmonic approximation for the perfect lattice response. Higher order terms are included in the continuum equation of motion to account for non-linear dispersion effects. Wave propagation coefficients as well as fourth order dispersion coefficients are obtained. In the second part, the lattice anharmonicity is considered and nonlinear macroscopic equations of motion are obtained within the local approximation. Both continuum solutions are particularized to the one-dimensional case and are compared with the lattice response in order to establish the accuracy of the approximation.

physics.comp-ph↗

arXiv2018

Phase-field modeling of two-dimensional solute precipitation/dissolution: Solid fingers and diffusion-limited precipitation

Two-dimensional dendritic growth due to solute precipitation was simulated using a phase-field model reported earlier [Z. Xu and P. Meakin, J. Chem. Phys. 129, 014705 (2008)]. It was shown that diffusion-limited precipitation due to the chemical reaction at the solid-liquid interface posses similarities with diffusion-limited aggregation (DLA). The diffusion-limited precipitation is attained by setting the chemical reaction rate much larger compared to the solute diffusion to eliminate the effect of the interface growth kinetics. The phase-field simulation results were in reasonable agreement with the analytical solutions. The fractal solid fingers can be formed in the diffusion-limited precipitation and have a fractal dimension measured , close to 1.64, the fractal dimensionality of large square lattice diffusion-limited aggregation (DLA) clusters.

physics.chem-ph↗

arXiv2018

A Generalized Mathematical Framework for Thermal Oxidation Kinetics

We present a generalized mathematical model for thermal oxidation and the growth kinetics of oxide films. The model expands long-standing classical models by taking into account the reaction occurring at the interface as well as transport processes in greater details. The standard Deal-Grove model (the linear-parabolic rate law) relies on the assumption of quasi-static diffusion that results in a linear concentration profile of, for example, oxidant species in the oxide layer. By relaxing this assumption and resolving the entire problem, three regimes can be clearly identified corresponding to different stages of oxidation. Namely, the oxidation starts with the reaction-controlled regime (described by a linear rate law), is followed by a transitional regime (described by a logarithmic or power law depending on the stoichiometry coefficient m), and ends with the well known diffusion-controlled regime (described by a parabolic rate law). Deal-Grove's theory is shown to be the lower order approximation of the proposed model. Various oxidation rate laws are unified into a single model to describe the entire oxidation process.

physics.chem-ph↗

arXiv2018

A Generalized Kinetic Model for Heterogeneous Gas-Solid Reactions

We present a generalized kinetic model for gas-solid heterogeneous reactions taking place at the interface between two phases. The model studies the reaction kinetics by taking into account the reactions at the interface, as well as the transport process within the product layer. The standard unreacted shrinking core model relies on the assumption of quasi-static diffusion that results in a steady-state concentration profile of gas reactant in the product layer. By relaxing this assumption and resolving the entire problem, general solutions can be obtained for reaction kinetics, including the reaction front velocity and the conversion (volume fraction of reacted solid). The unreacted shrinking core model is shown to be accurate and in agreement with the generalized model for slow reaction (or fast diffusion), low concentration of gas reactant, and small solid size. Otherwise, a generalized kinetic model should be used.

physics.chem-ph↗

arXiv2018

A diffuse-interface model for smoothed particle hydrodynamics

Diffuse-interface theory provides a foundation for the modeling and simulation of microstructure evolution in a very wide range of materials, and for the tracking/capturing of dynamic interfaces between different materials on larger scales. Smoothed particle hydrodynamics (SPH) is also widely used to simulate fluids and solids that are subjected to large deformations and have complex dynamic boundaries and/or interfaces, but no explicit interface tracking/capturing is required, even when topological changes such as fragmentation and coalescence occur, because of its Lagrangian particle nature. Here we developed an SPH model for single-component two-phase fluids that is based on diffuse-interface theory. In the model, the interface has a finite thickness and a surface tension that depend on the coefficient, k, of the gradient contribution to the Helmholtz free energy functional and the density dependent homogeneous free energy. In this model, there is no need to locate the surface (or interface) or to compute the curvature at and near the interface. One- and two-dimensional SPH simulations were used to validate the model.

physics.comp-ph↗

arXiv2018

A dissipative particle dynamics model of biofilm growth

A dissipative particle dynamics (DPD) model for the quantitative simulation of biofilm growth controlled by substrate (nutrient) consumption, advective and diffusive substrate transport, and hydrodynamic interactions with fluid flow (including fragmentation and reattachment) is described. The model was used to simulate biomass growth, decay, and spreading. It predicts how the biofilm morphology depends on flow conditions, biofilm growth kinetics, the rheomechanical properties of the biofilm and adhesion to solid surfaces. The morphology of the model biofilm depends strongly on its rigidity and the magnitude of the body force that drives the fluid over the biofilm.

physics.comp-ph↗

arXiv2018

Discrete-element model for the interaction between ocean waves and sea ice

We present a discrete element method (DEM) model to simulate the mechanical behavior of sea ice in response to ocean waves. The interaction of ocean waves and sea ice can potentially lead to the fracture and fragmentation of sea ice depending on the wave amplitude and period. The fracture behavior of sea ice is explicitly modeled by a DEM method, where sea ice is modeled by densely packed spherical particles with finite size. These particles are bonded together at their contact points through mechanical bonds that can sustain both tensile and compressive forces and moments. Fracturing can be naturally represented by the sequential breaking of mechanical bonds. For a given amplitude and period of incident ocean wave, the model provides information for the spatial distribution and time evolution of stress and micro-fractures and the fragment size distribution. We demonstrate that the fraction of broken bonds, , increases with increasing wave amplitude. In contrast, the ice fragment size l decreases with increasing amplitude. This information is important for the understanding of breakup of individual ice floes and floe fragment size.

physics.comp-ph↗

arXiv2018

A phase field approach to no slip boundary conditions in dissipative particle dynamics and other particle models for fluid flow in geometrically complex confined systems

Dissipative particle dynamics (DPD) is an effective mesoscopic particle model with a lower computational cost than molecular dynamics because of the soft potentials that it employs. However, the soft potential is not strong enough to prevent the DPD particles that are used to represent the fluid from penetrating solid boundaries represented by stationary DPD particles. A phase field variable, , is used to indicate the phase at point and time t, with a smooth transition from -1 (phase 1) to +1 (phase 2) across the interface. We describe an efficient implementation of no-slip boundary conditions in DPD models that combines solid-liquid particle-particle interactions with reflection at a sharp boundary located with subgrid scale accuracy using the phase field. This approach can be used for arbitrarily complex flow geometries and other similar particle models (such as smoothed particle hydrodynamics), and the validity of the model is demonstrated by DPD simulations of flow in confined systems with various geometries.

physics.comp-ph↗

arXiv2018

Dislocation-Solute Cluster Interaction in Al-Mg Binary Alloys

The close-range interaction of dislocations and solute clusters in the Al-Mg binary system is studied by means of atomistic simulations. We evaluate the binding energy of dislocations to the thermodynamically stable solute atmospheres that form around their cores, at various temperatures and average solid solution concentrations. A measure of the cluster size that renders linear the relationship between the binding energy and the cluster size is identified. It is shown that as the temperature increases the representative cluster dissolves following an Arrhenius law. The corresponding activation energy of this process is found to be independent of the average solute concentration. The variation of the interaction energy between a dislocation and a cluster residing at finite distance from its core is evaluated and it is shown that the interaction is negligible once the separation is larger than approximately 15 Burgers vectors. The data are relevant for the dynamics of dislocation pinning during dynamic strain ageing in solid solution alloys and for static ageing.

physics.comp-ph↗

arXiv2018

Thermally Activated Motion of Dislocations in Fields of Obstacles: Effect of Obstacle Distribution

The thermally activated motion of dislocations across fields of obstacles distributed at random and in a correlated manner, in separate models, is studied by means of computer simulations. The strain rate sensitivity and strength are evaluated in terms of the obstacle strength, temperature and applied shear stress. Above a threshold stress, the dislocation motion undergoes a transition from smooth to jerky, i.e. obstacles are overcome in a correlated manner at high stresses, while at low stresses they are overcome individually. This leads to a significant reduction of the strain rate sensitivity. The threshold stress depends on the obstacle strength and temperature. A model is proposed to predict the strain rate sensitivity and the smooth-to-jerky transition stress. Obstacle clustering has little effect on strain rate sensitivity at low stress (creep conditions), but it becomes important at high stress. It is concluded that models for the strength and strain rate sensitivity should include higher moments of the obstacle density distribution in addition to the mean density.

physics.comp-ph↗

arXiv2018

Phase-field modeling of solute precipitation and dissolution

A phase-field approach to the dynamics of liquid-solid interfaces that evolve due to precipitation and/or dissolution is presented. For the purpose of illustration and comparison with other methods, phase field simulations were carried out assuming first order reaction (dissolution/precipitation) kinetics. In contrast to solidification processes controlled by a temperature field that is continuous across the solid/liquid interface (with a discontinuous temperature gradient) precipitation/dissolution is controlled by a solute concentration field that is discontinuous at the solid/liquid interface. The sharp-interface asymptotic analysis of the phase-field equations for solidification [Karma and Rappel, Phys. Rev. E57 (1998) 4342] has been modified for precipitation/dissolution processes to demonstrate that the phase-field equations converge to the proper sharp-interface limit. The mathematical model has been validated for a one-dimensional precipitation/dissolution problem by comparison with the analytical solution.

physics.comp-ph↗

arXiv2018

Method of model reduction and multifidelity models for solute transport in random layered porous media

This work presents a hierarchical model for solute transport in bounded layered porous media with random permeability. The model generalizes the Taylor-Aris dispersion theory to stochastic transport in random layered porous media with a known velocity covariance function. In the hierarchical model, we represent (random) concentration in terms of its cross-sectional average and a variation function. We derive a one-dimensional stochastic advection-dispersion-type equation for the average concentration and a stochastic Poisson equation for the variation function, as well as expressions for the effective velocity and dispersion coefficient. We observe that velocity fluctuations enhance dispersion in a non-monotonic fashion: the dispersion initially increases with correlation length λ, reaches a maximum, and decreases to zero at infinity. Maximum enhancement can be obtained at the correlation length about 0.25 the size of the porous media perpendicular to flow.

physics.flu-dyn↗

arXiv2018

A Consistent Spatially Adaptive Smoothed Particle Hydrodynamics Method for Fluid-Structure Interactions

A new consistent, spatially adaptive, smoothed particle hydrodynamics (SPH) method for Fluid-Structure Interactions (FSI) is presented. The method combines several attributes that have not been simultaneously satisfied by other SPH methods. Specifically, it is second-order convergent; it allows for resolutions spatially adapted with moving (translating and rotating) boundaries of arbitrary geometries; and, it accelerates the FSI solution as the adaptive approach leads to fewer degrees of freedom without sacrificing accuracy. The key ingredients in the method are a consistent discretization of differential operators, a \textit{posteriori} error estimator/distance-based criterion of adaptivity, and a particle-shifting technique. The method is applied in simulating six different flows or FSI problems. The new method's convergence, accuracy, and efficiency attributes are assessed by comparing the results it produces with analytical, finite element, and consistent SPH uniform high-resolution solutions as well as experimental data.

physics.flu-dyn↗