Logarithmic Free Energy Research Articles

An efficient bound-preserving and energy stable algorithm for compressible gas flow in porous media

Due to the great significance of the natural gas and shale gas, it is becoming increasingly important to simulate compressible gas flow in porous media. The model obeys an energy dissipation law as well as molar density must be positive and bounded in terms of the equation of state. For the purpose of eliminating nonphysical solutions as well as improving the stability in practical simulation, preservation of these properties is essential for a promising numerical method, but it is actually challenging due to the strong nonlinearity and complexity of the model. In this paper, we propose an efficient linearized numerical scheme that inherits the energy dissipation law as well as preserves the boundedness of molar density. Specifically, to treat the logarithmic type Helmholtz free energy density determined by the Peng-Robinson equation of state, we propose a novel adaptive stabilization approach involving the second derivatives of the convex energy terms. At each time step, the stabilization parameter is adaptively updated by a simple and explicit formula to ensure the energy dissipation law. The stabilized and linearized chemical potential allows to formulate the local mass conservation equation as an equivalent convection-diffusion form, and from this, an adaptive time step strategy is proposed to preserve the positivity and boundedness of molar density. The calculation of the time step size is fully explicit and easy to implement. Additionally, the fully discrete scheme is constructed using the conservative cell-centered finite difference method with the upwind strategy, and thus, it enjoys the local mass conservation. Numerical results are also presented to demonstrate the excellent performance of the proposed scheme.

An unconditionally stable splitting method for the Allen–Cahn equation with logarithmic free energy

An unconditionally stable splitting method for the Allen–Cahn equation with logarithmic free energy

Ergodicity of stochastic Cahn-Hilliard equations with logarithmic potentials driven by degenerate or nondegenerate noises

We study the asymptotic properties of the stochastic Cahn-Hilliard equation with the logarithmic free energy by establishing different dimension-free Harnack inequalities according to various kinds of noises. The main characteristics of this equation are the singularities of the logarithmic free energy at 1 and −1 and the conservation of the mass of the solution in its spatial variable. Both the space-time colored noise and the space-time white noise are considered. For the highly degenerate space-time colored noise, the asymptotic log-Harnack inequality is established under the so-called essentially elliptic conditions. And the Harnack inequality with power is established for non-degenerate space-time white noise.

Well-posedness for the Brinkman–Cahn–Hilliard system with unmatched viscosities

This paper addresses the well-posedness of a diffuse interface model for the motion of binary fluids with different viscosities. The system consists of the Brinkman–Darcy law governing the fluid velocity, nonlinearly coupled with a convective Cahn–Hilliard equation for the difference of the fluid concentrations. In a three-dimensional bounded domain, for the Brinkman–Cahn–Hilliard system with logarithmic free energy density, we prove global existence and uniqueness of weak solutions and we establish global existence of (unique) strong solutions. Furthermore, we discuss the validity of the separation property from the pure states, which occurs instantaneously in dimension two and asymptotically in dimension three.

Numerical analysis for the Cahn-Hilliard-Hele-Shaw system with variable mobility and logarithmic Flory-Huggins potential

In this paper, a fully discrete scheme is proposed for solving the Cahn-Hilliard-Hele-Shaw system with a logarithmic potential and concentration dependent mobility. Using the regularization procedure, the domain for the logarithmic free energy density function F(ϕ) is extended from (−1,1) to (−∞,∞). A convex-splitting method of the energy is adopted in time and the mixed finite element method is used in space. Furthermore, we prove the stability of the proposed numerical method and establish the optimal error estimate in the energy norm. Finally, numerical results are presented to support our theoretical analysis.

A nonlinear convex splitting fourier spectral scheme for the Cahn–Hilliard equation with a logarithmic free energy

A nonlinear convex splitting fourier spectral scheme for the Cahn–Hilliard equation with a logarithmic free energy

A finite strain incremental-secant homogenization model for elasto-plastic composites

This paper presents a finite strain extension of the incremental-secant mean-field homogenization (MFH) formulation for two-phase elasto-plastic composites. The formulation of the local finite strain elasto-plastic constitutive equations of each phase is based on a multiplicative decomposition of the deformation gradient as suggested by Simo in (Computer Methods in Applied Mechanics and Engineering, 99(1):61–112, 1992.). The latter has proposed algorithms which preserve the classical return mapping schemes of the infinitesimal theory by using principal Kirchhoff stresses and logarithmic eigenvalues of the left elastic Cauchy–Green strain. Relying on this property, we show that, by considering a quadratic logarithmic free energy and J2-flow theory at the local level, infinitesimal strain incremental-secant MFH is readily extended to finite strains. The proposed formulation and corresponding numerical algorithms are then presented. Finally, the predictions are illustrated with several numerical simulations which are verified against full-field finite element simulations of composite cells, demonstrating that the micro-mechanically based approach is able to predict the influence of the micro-structure and of its evolution on the macroscopic properties in a very cost-effective manner.

A vicinal surface model for epitaxial growth with logarithmic free energy

We study a continuum model for solid films that arises from the modeling of one-dimensional step flows on a vicinal surface in the attachment-detachment-limited regime. The resulting nonlinear partial differential equation, $u_t = -u^2(u^3+\alpha u)_{hhhh}$, gives the evolution for the surface slope $u$ as a function of the local height $h$ in a monotone step train. Subject to periodic boundary conditions and positive initial conditions, we prove the existence, uniqueness and positivity of global strong solutions to this PDE using two Lyapunov energy functions. The long time behavior of $u$ converging to a constant that only depends on the initial data is also investigated both analytically and numerically.

Thermodynamic and magnetic properties of ferrofluids in external uniform magnetic field

The work is devoted to the theoretical investigation of the thermodynamic and magnetic properties of ferrofluids in applied magnetic field. Analytical expressions for the second and the third virial coefficients of dipolar hard spheres model were obtained by using the least-squares approximation to the simulation data (Elfimova et al., 2013 [4]). The expressions for the virial coefficients are presented as functions of the dipolar coupling constant λ and the Langevin parameter α . The analytical formulas for the virial coefficients were incorporated in to so-called logarithmic free energy theory (Elfimova et al., 2012 [8]). This theory yields the Helmholtz free energy and the magnetization. The comparison between theory and computer simulation shows good agreement for λ⩽2.The analytical expression of the Helmholtz free energy was also used to obtain a sedimentation equilibrium concentration profile of ferroparticles subjected to uniform magnetic and gravitational fields.

Practical estimation of a splitting parameter for a spectral method for the ternary Cahn–Hilliard system with a logarithmic free energy

We propose a practical estimation of a splitting parameter for a spectral method for the ternary Cahn–Hilliard system with a logarithmic free energy. We use Eyre's convex splitting scheme for the time discretization and a Fourier spectral method for the space variables. Given an absolute temperature, we find composition values that make the total free energy be minimum. Then, we find the splitting parameter value that makes the two split homogeneous free energies be convex on the neighborhood of the local minimum concentrations. For general use, we also propose a sixth‐order polynomial approximation of the minimum concentration and derive a useful formula for the practical estimation of the splitting parameter in terms of the absolute temperature. The numerical tests are phase separation and total energy decrease with different temperature values. The linear stability analysis shows a good agreement between the exact and numerical solutions with an optimal value s. Various computational experiments confirm that the proposed splitting parameter estimation gives stable numerical results. Copyright © 2016 John Wiley & Sons, Ltd.

Fourth and fifth virial coefficients and thermodynamic properties of the dipolar hard sphere fluids in zero external magnetic field

Analytical expressions of the fourth and the fifth virial coefficients for the dipole hard sphere fluid in zero external magnetic field are obtained on the basis of numerical results of Mayer-sampling calculations. The virial coefficients are incorporated in to the so-called logarithmic free energy (LFE) theory [E.A. Elfimova, A.O. Ivanov, P.J. Camp, Phys. Rev. E, 86, 021126 (2012)]. In this theory, the virial expansion of the Helmholtz free energy is re-summed into a logarithmic function. The argument of the logarithm is a polynomial expansion in density with coefficients chosen to give the first few terms in the conventional virial expansion. The theoretical predictions of the thermodynamic functions based on the LFE theory that accounts five virial coefficients are compared critically with published results from Monte Carlo simulations, conventional virial expansion, and known theory based on Padé approximation [G.S. Rushbrooke, G. Stell, J.S. Hoye, Mol. Phys., 26, 1199 (1973)]. It is shown that the LFE theory accurately captures computer simulation results for dipolar coupling constant λ ≤ 4, even at the highest value of the particle volume fraction φ ≲ 0.5, and outperforms thermodynamic theories mentioned above.

Sedimentation equilibria in polydisperse ferrofluids: critical comparisons between experiment, theory, and computer simulation.

The sedimentation equilibrium of dipolar particles in a ferrofluid is studied using experiment, theory, and computer simulation. A theory of the particle-concentration profile in a dipolar hard-sphere fluid is developed, based on the local-density approximation and accurate expressions from a recently introduced logarithmic free energy approach. The theory is tested critically against Monte Carlo simulation results for monodisperse and bidisperse dipolar hard-sphere fluids in homogeneous gravitational fields. In the monodisperse case, the theory is very accurate over broad ranges of gravitational field strength, volume fraction, and dipolar coupling constant. In the bidisperse case, with realistic dipolar coupling constants and compositions, the theory is excellent at low volume fraction, but is slightly inaccurate at high volume fraction in that it does not capture a maximum in the small-particle concentration profile seen in simulations. Possible reasons for this are put forward. Experimental measurements of the magnetic-susceptibility profile in a real ferrofluid are then analysed using the theory. The concentration profile is linked to the susceptibility profile using the second-order modified mean-field theory. It is shown that the experimental results are not consistent with the sample being monodisperse. By introducing polydispersity in the simplest possible way, namely by assuming the system is a binary mixture, almost perfect agreement between theory and experiment is achieved.

A practical numerical scheme for the ternary Cahn–Hilliard system with a logarithmic free energy

We consider a practically stable finite difference method for the ternary Cahn–Hilliard system with a logarithmic free energy modeling the phase separation of a three-component mixture. The numerical scheme is based on a linear unconditionally gradient stable scheme by Eyre and is solved by an efficient and accurate multigrid method. The logarithmic function has a singularity at zero. To remove the singularity, we regularize the function near zero by using a quadratic polynomial approximation. We perform a convergence test, a linear stability analysis, and a robustness test of the ternary Cahn–Hilliard equation. We observe that our numerical solutions are convergent, consistent with the exact solutions of linear stability analysis, and stable with practically large enough time steps. Using the proposed numerical scheme, we also study the temporal evolution of morphology patterns during phase separation in one-, two-, and three-dimensional spaces.

An efficient numerical method for evolving microstructures with strong elastic inhomogeneity

In this paper, we consider a fast and efficient numerical method for the modified Cahn–Hilliard equation with a logarithmic free energy for microstructure evolution. Even though it is physically more appropriate to use a logarithmic free energy, a quartic polynomial approximation is typically used for the logarithmic function due to a logarithmic singularity. In order to overcome the singularity problem, we regularize the logarithmic function and then apply an unconditionally stable scheme to the Cahn–Hilliard part in the model. We present computational results highlighting the different dynamic aspects from two different bulk free energy forms. We also demonstrate the robustness of the regularization of the logarithmic free energy, which implies the time-step restriction is based on accuracy and not stability.

Thermodynamics of ferrofluids in applied magnetic fields

The thermodynamic properties of ferrofluids in applied magnetic fields are examined using theory and computer simulation. The dipolar hard sphere model is used. The second and third virial coefficients (B(2) and B(3)) are evaluated as functions of the dipolar coupling constant λ, and the Langevin parameter α. The formula for B(3) for a system in an applied field is different from that in the zero-field case, and a derivation is presented. The formulas are compared to results from Mayer-sampling calculations, and the trends with increasing λ and α are examined. Very good agreement between theory and computation is demonstrated for the realistic values λ≤2. The analytical formulas for the virial coefficients are incorporated in to various forms of virial expansion, designed to minimize the effects of truncation. The theoretical results for the equation of state are compared against results from Monte Carlo simulations. In all cases, the so-called logarithmic free energy theory is seen to be superior. In this theory, the virial expansion of the Helmholtz free energy is re-summed in to a logarithmic function. Its success is due to the approximate representation of high-order terms in the virial expansion, while retaining the exact low-concentration behavior. The theory also yields the magnetization, and a comparison with simulation results and a competing modified mean-field theory shows excellent agreement. Finally, the putative field-dependent critical parameters for the condensation transition are obtained and compared against existing simulation results for the Stockmayer fluid. Dipolar hard spheres do not undergo the transition, but the presence of isotropic attractions, as in the Stockmayer fluid, gives rise to condensation even in zero field. A comparison of the relative changes in critical parameters with increasing field strength shows excellent agreement between theory and simulation, showing that the theoretical treatment of the dipolar interactions is robust.

A parallel multigrid method of the Cahn–Hilliard equation

We present a parallel finite difference scheme and its implementation for solving the Cahn–Hilliard equation, which describes the phase separation process. Our numerical algorithm employs an unconditionally gradient stable splitting discretization method. The resulting discrete equations are solved using a parallel multigrid method. This parallel scheme facilitates the solution of large-scale problems. We provide numerical results related to the speed-up, efficiency, and scalability to demonstrate the high performance of our proposed method. We also propose a linearly stabilized splitting scheme for the Cahn–Hilliard equation with logarithmic free energy.

High Order Finite Element Calculations for the Cahn-Hilliard Equation

In this work, we propose a numerical method based on high degree continuous nodal elements for the Cahn-Hilliard evolution. The use of the p-version of the finite element method proves to be very efficient and favorably compares with other existing strategies (C^1 elements, adaptive mesh refinement, multigrid resolution, etc). Beyond the classical benchmarks, a numerical study has been carried out to investigate the influence of a polynomial approximation of the logarithmic free energy and the bifurcations near the first eigenvalue of the Laplace operator.

Non-global existence for an Allen-Cahn-Gurtin equation with logarithmic free energy

We consider a simple Allen-Cahn-Gurtin model with a logarithmic potential. We show that strong solutions exist locally in time, but not globally in general. This is due to a lack of maximum principle.

Convergence to equilibrium for the Cahn–Hilliard equation with a logarithmic free energy

In this paper we investigate the asymptotic behavior of the nonlinear Cahn–Hilliard equation with a logarithmic free energy and similar singular free energies. We prove an existence and uniqueness result with the help of monotone operator methods, which differs from the known proofs based on approximation by smooth potentials. Moreover, we apply the Lojasiewicz–Simon inequality to show that each solution converges to a steady state as time tends to infinity.

Robust Multigrid Methods for Vector-valued Allen–Cahn Equations with Logarithmic Free Energy

We present efficient and robust multigrid methods for the solution of large, nonlinear, non-smooth systems as resulting from implicit time discretization of vector-valued Allen-Cahn equations with isotropic interfacial energy and logarithmic potential. The algorithms are shown to be robust in the sense that convergence is preserved for arbitrary values of temperature, including the deep quench limit. Numerical experiments indicate that the convergence speed as well is independent of temperature.