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1.
Sci Rep ; 14(1): 13100, 2024 Jun 07.
Artículo en Inglés | MEDLINE | ID: mdl-38849360

RESUMEN

Despite the historical position of the F-expansion method as a method for acquiring exact solutions to nonlinear partial differential equations (PDEs), this study highlights its superiority over alternative auxiliary equation methods. The efficacy of this method is demonstrated through its application to solve the convective-diffusive Cahn-Hilliard (cdCH) equation, describing the dynamic of the separation phase for ternary iron alloys (Fe-Cr-Mo) and (Fe-X-Cu). Significantly, this research introduces an extensive collection of exact solutions by the auxiliary equation, comprising fifty-two distinct types. Six of these are associated with Weierstrass-elliptic function solutions, while the remaining solutions are expressed in Jacobi-elliptic functions. I think it is important to emphasize that, exercising caution regarding the statement of the term 'new,' the solutions presented in this context are not entirely unprecedented. The paper examines numerous examples to substantiate this perspective. Furthermore, the study broadens its scope to include soliton-like and trigonometric-function solutions as special cases. This underscores that the antecedently obtained outcomes through the recently specific cases encompassed within the more comprehensive scope of the present findings.

2.
Polymers (Basel) ; 15(24)2023 Dec 14.
Artículo en Inglés | MEDLINE | ID: mdl-38139962

RESUMEN

The formed morphology during phase separation is crucial for determining the properties of the resulting product, e.g., a functional membrane. However, an accurate morphology prediction is challenging due to the inherent complexity of molecular interactions. In this study, the phase separation of a two-dimensional model polymer solution is investigated. The spinodal decomposition during the formation of polymer-rich domains is described by the Cahn-Hilliard equation incorporating the Flory-Huggins free energy description between the polymer and solvent. We circumvent the heavy burden of precise morphology prediction through two aspects. First, we systematically analyze the degree of impact of the parameters (initial polymer volume fraction, polymer mobility, degree of polymerization, surface tension parameter, and Flory-Huggins interaction parameter) in a phase-separating system on morphological evolution characterized by geometrical fingerprints to determine the most influential factor. The sensitivity analysis provides an estimate for the error tolerance of each parameter in determining the transition time, the spinodal decomposition length, and the domain growth rate. Secondly, we devise a set of physics-informed neural networks (PINN) comprising two coupled feedforward neural networks to represent the phase-field equations and inversely discover the value of the embedded parameter for a given morphological evolution. Among the five parameters considered, the polymer-solvent affinity is key in determining the phase transition time and the growth law of the polymer-rich domains. We demonstrate that the unknown parameter can be accurately determined by renormalizing the PINN-predicted parameter by the change of characteristic domain size in time. Our results suggest that certain degrees of error are tolerable and do not significantly affect the morphology properties during the domain growth. Moreover, reliable inverse prediction of the unknown parameter can be pursued by merely two separate snapshots during morphological evolution. The latter largely reduces the computational load in the standard data-driven predictive methods, and the approach may prove beneficial to the inverse design for specific needs.

3.
Polymers (Basel) ; 15(16)2023 Aug 19.
Artículo en Inglés | MEDLINE | ID: mdl-37631531

RESUMEN

The physical properties of a polymer solution that are composition- and/or temperature-dependent are among the most influential parameters to impact the dynamics and thermodynamics of the phase separation process and, as a result, the morphology formation. In this study, the impact of composition- and temperature-dependent density, heat capacity, and heat conductivity on the membrane structure formation during the thermally induced phase separation process of a high-viscosity polymer solution was investigated via coupling the Cahn-Hilliard equation for phase separation with the Fourier heat transfer equation. The variations of each physical property were also investigated in terms of different boundary conditions and initial solvent volume fractions. It was determined that the physical properties of the polymer solution have a noteworthy impact on the membrane morphology in terms of shorter phase separation time and droplet size. In addition, the influence of enthalpy of demixing in this case is critical because each physical property showed a nonhomogeneous pattern owing to the heat generation during phase separation, which in turn influenced the membrane morphology. Accordingly, it was determined that investigating spinodal decomposition without including heat transfer and the impact of physical properties on the morphology formation would lead to an inadequate understanding of the process, specifically in high-viscosity polymer solutions.

4.
Heliyon ; 9(6): e16597, 2023 Jun.
Artículo en Inglés | MEDLINE | ID: mdl-37292351

RESUMEN

This article compares the operator splitting scheme to linearly stabilized splitting and semi-implicit Euler's schemes for the numerical solution of the Cahn-Hilliard equation. For the purpose of validation, the spinodal decomposition phenomena have been simulated. The efficacy of the three schemes has been demonstrated through numerical experiments. The computed results show that the schemes are conditionally stable. It has been observed that the operator splitting scheme is computationally more efficient.

5.
J Math Biol ; 86(6): 97, 2023 05 23.
Artículo en Inglés | MEDLINE | ID: mdl-37219647

RESUMEN

We present a phase field model for vesicle growth or shrinkage induced by an osmotic pressure due to a chemical potential gradient. The model consists of an Allen-Cahn equation describing the evolution of the phase field parameter that describes the shape of the vesicle and a Cahn-Hilliard-type equation describing the evolution of the ionic fluid. We establish conditions for vesicle growth or shrinkage via a common tangent construction using free energy curves. During the membrane deformation, the model ensures total mass conservation of the ionic fluid, and we weakly enforce a surface area constraint of the vesicle. We develop a stable numerical scheme and an efficient nonlinear multigrid solver to evolve the phase and concentration fields, and we use this to evolve the fields to near equilibrium for 2D vesicles. Convergence tests confirm an [Formula: see text] accuracy for our scheme and near-optimal convergence for our multigrid solver. Numerical results reveal that the diffuse interface model captures the main features of cell shape dynamics: for a growing vesicle, there exist circle-like equilibrium shapes if the concentration difference across the membrane and the initial osmotic pressure are large enough; while for a shrinking vesicle, there exists a rich collection of finger-like equilibrium morphologies.


Asunto(s)
Forma de la Célula
6.
Int J Numer Methods Fluids ; 94(9): 1517-1541, 2022 Sep.
Artículo en Inglés | MEDLINE | ID: mdl-36247354

RESUMEN

We present a new and efficient phase-field solver for viscoelastic fluids with moving contact line based on a dual-resolution strategy. The interface between two immiscible fluids is tracked by using the Cahn-Hilliard phase-field model, and the viscoelasticity incorporated into the phase-field framework. The main challenge of this approach is to have enough resolution at the interface to approach the sharp-interface methods. The method presented here addresses this problem by solving the phase field variable on a mesh twice as fine as that used for the velocities, pressure, and polymer-stress constitutive equations. The method is based on second-order finite differences for the discretization of the fully coupled Navier-Stokes, polymeric constitutive, and Cahn-Hilliard equations, and it is implemented in a 2D pencil-like domain decomposition to benefit from existing highly scalable parallel algorithms. An FFT-based solver is used for the Helmholtz and Poisson equations with different global sizes. A splitting method is used to impose the dynamic contact angle boundary conditions in the case of large density and viscosity ratios. The implementation is validated against experimental data and previous numerical studies in 2D and 3D. The results indicate that the dual-resolution approach produces nearly identical results while saving computational time for both Newtonian and viscoelastic flows in 3D.

7.
J Nonlinear Sci ; 32(6): 80, 2022.
Artículo en Inglés | MEDLINE | ID: mdl-36089998

RESUMEN

In this study, we propose an explicit adaptive finite difference method (FDM) for the Cahn-Hilliard (CH) equation which describes the process of phase separation. The CH equation has been successfully utilized to model and simulate diverse field applications such as complex interfacial fluid flows and materials science. To numerically solve the CH equation fast and efficiently, we use the FDM and time-adaptive narrow-band domain. For the adaptive grid, we define a narrow-band domain including the interfacial transition layer of the phase field based on an undivided finite difference and solve the numerical scheme on the narrow-band domain. The proposed numerical scheme is based on an alternating direction explicit (ADE) method. To make the scheme conservative, we apply a mass correction algorithm after each temporal iteration step. To demonstrate the superior performance of the proposed adaptive FDM for the CH equation, we present two- and three-dimensional numerical experiments and compare them with those of other previous methods.

8.
J Nonlinear Sci ; 31(2): 45, 2021.
Artículo en Inglés | MEDLINE | ID: mdl-34720441

RESUMEN

A Cahn-Hilliard equation with stochastic multiplicative noise and a random convection term is considered. The model describes isothermal phase-separation occurring in a moving fluid, and accounts for the randomness appearing at the microscopic level both in the phase-separation itself and in the flow-inducing process. The call for a random component in the convection term stems naturally from applications, as the fluid's stirring procedure is usually caused by mechanical or magnetic devices. Well-posedness of the state system is addressed, and optimisation of a standard tracking type cost with respect to the velocity control is then studied. Existence of optimal controls is proved, and the Gâteaux-Fréchet differentiability of the control-to-state map is shown. Lastly, the corresponding adjoint backward problem is analysed, and the first-order necessary conditions for optimality are derived in terms of a variational inequality involving the intrinsic adjoint variables.

9.
R Soc Open Sci ; 8(5): 201294, 2021 May 19.
Artículo en Inglés | MEDLINE | ID: mdl-34046183

RESUMEN

We assess the benefit of including an image inpainting filter before passing damaged images into a classification neural network. We employ an appropriately modified Cahn-Hilliard equation as an image inpainting filter which is solved numerically with a finite-volume scheme exhibiting reduced computational cost and the properties of energy stability and boundedness. The benchmark dataset employed is Modified National Institute of Standards and Technology (MNIST) dataset, which consists of binary images of handwritten digits and is a standard dataset to validate image-processing methodologies. We train a neural network based on dense layers with MNIST, and subsequently we contaminate the test set with damages of different types and intensities. We then compare the prediction accuracy of the neural network with and without applying the Cahn-Hilliard filter to the damaged images test. Our results quantify the significant improvement of damaged-image prediction by applying the Cahn-Hilliard filter, which for specific damages can increase up to 50% and is advantageous for low to moderate damage.

10.
J Sci Comput ; 86(3): 32, 2021.
Artículo en Inglés | MEDLINE | ID: mdl-33505106

RESUMEN

Adaptive time stepping methods for metastable dynamics of the Allen-Cahn and Cahn-Hilliard equations are investigated in the spatially continuous, semi-discrete setting. We analyse the performance of a number of first and second order methods, formally predicting step sizes required to satisfy specified local truncation error σ in the limit of small length scale parameter ϵ → 0 during meta-stable dynamics. The formal predictions are made under stability assumptions that include the preservation of the asymptotic structure of the diffuse interface, a concept we call profile fidelity. In this setting, definite statements about the relative behaviour of time stepping methods can be made. Some methods, including all so-called energy stable methods but also some fully implicit methods, require asymptotically more time steps than others. The formal analysis is confirmed in computational studies. We observe that some provably energy stable methods popular in the literature perform worse than some more standard schemes. We show further that when Backward Euler is applied to meta-stable Allen-Cahn dynamics, the energy decay and profile fidelity properties for these discretizations are preserved for much larger time steps than previous analysis would suggest. The results are established asymptotically for general interfaces, with a rigorous proof for radial interfaces. It is shown analytically and computationally that for most reaction terms, Eyre type time stepping performs asymptotically worse due to loss of profile fidelity.

11.
Int J Numer Method Biomed Eng ; 35(3): e3181, 2019 03.
Artículo en Inglés | MEDLINE | ID: mdl-30694617

RESUMEN

Conservative and non-conservative phase-field models are considered for the numerical simulation of lateral phase separation and coarsening in biological membranes. An unfitted finite element method is proposed to allow for a flexible treatment of complex shapes in the absence of an explicit surface parametrization. For a set of biologically relevant shapes and parameter values, the paper compares the dynamic coarsening produced by conservative and non-conservative numerical models, its dependence on certain geometric characteristics and convergence to the final equilibrium.


Asunto(s)
Algoritmos , Membrana Celular/química , Simulación por Computador , Modelos Químicos
12.
Methods Mol Biol ; 1860: 15-31, 2019.
Artículo en Inglés | MEDLINE | ID: mdl-30317496

RESUMEN

Quantitative computational modeling of protein-membrane interactions is of great importance as it aids in the interpretation of experimental results and enables design and exploration of new experimental systems. This review describes one such computational approach conceived specifically to treat electrostatically driven interactions between a lipid membrane and a protein (or protein domains) adsorbing onto the membrane. The methodology is based on self-consistent minimization of the governing free energy functional which is expressed in the mean-field approximation and has contributions from electrostatic interactions as well as from mixing entropy of lipids in the membrane and ions in the solution. The method enables calculation of the free energy of the binding process and quantification of the steady-state lipid distribution around the adsorbing protein. The extension of the method to include membrane deformation degrees of freedom further allows calculation of the equilibrium bilayer shape upon the protein binding.


Asunto(s)
Membrana Celular/metabolismo , Simulación por Computador , Membrana Dobles de Lípidos/metabolismo , Modelos Moleculares , Proteínas SNARE/metabolismo , Membrana Celular/química , Entropía , Membrana Dobles de Lípidos/química , Unión Proteica , Dominios Proteicos , Proteínas SNARE/química , Electricidad Estática
13.
J Colloid Interface Sci ; 523: 282-291, 2018 Aug 01.
Artículo en Inglés | MEDLINE | ID: mdl-29680167

RESUMEN

We consider an energy-based boundary condition to impose an equilibrium wetting angle for the Cahn-Hilliard-Navier-Stokes phase-field model on voxel-set-type computational domains. These domains typically stem from µCT (micro computed tomography) imaging of porous rock and approximate a (on µm scale) smooth domain with a certain resolution. Planar surfaces that are perpendicular to the main axes are naturally approximated by a layer of voxels. However, planar surfaces in any other directions and curved surfaces yield a jagged/topologically rough surface approximation by voxels. For the standard Cahn-Hilliard formulation, where the contact angle between the diffuse interface and the domain boundary (fluid-solid interface/wall) is 90°, jagged surfaces have no impact on the contact angle. However, a prescribed contact angle smaller or larger than 90° on jagged voxel surfaces is amplified. As a remedy, we propose the introduction of surface energy correction factors for each fluid-solid voxel face that counterbalance the difference of the voxel-set surface area with the underlying smooth one. The discretization of the model equations is performed with the discontinuous Galerkin method. However, the presented semi-analytical approach of correcting the surface energy is equally applicable to other direct numerical methods such as finite elements, finite volumes, or finite differences, since the correction factors appear in the strong formulation of the model.

14.
J Sci Comput ; 67(2): 724-746, 2016 May.
Artículo en Inglés | MEDLINE | ID: mdl-27110063

RESUMEN

A postprocessing technique for mixed finite element methods for the Cahn-Hilliard equation is developed and analyzed. Once the mixed finite element approximations have been computed at a fixed time on the coarser mesh, the approximations are postprocessed by solving two decoupled Poisson equations in an enriched finite element space (either on a finer grid or a higher-order space) for which many fast Poisson solvers can be applied. The nonlinear iteration is only applied to a much smaller size problem and the computational cost using Newton and direct solvers is negligible compared with the cost of the linear problem. The analysis presented here shows that this technique remains the optimal rate of convergence for both the concentration and the chemical potential approximations. The corresponding error estimate obtained in our paper, especially the negative norm error estimates, are non-trivial and different with the existing results in the literatures.

15.
Int J Numer Method Biomed Eng ; 30(2): 180-203, 2014 Feb.
Artículo en Inglés | MEDLINE | ID: mdl-24023005

RESUMEN

We present unconditionally energy-stable second-order time-accurate schemes for diffuse-interface (phase-field) models; in particular, we consider the Cahn-Hilliard equation and a diffuse-interface tumor-growth system consisting of a reactive Cahn-Hilliard equation and a reaction-diffusion equation. The schemes are of the Crank-Nicolson type with a new convex-concave splitting of the free energy and an artificial-diffusivity stabilization. The case of nonconstant mobility is treated using extrapolation. For the tumor-growth system, a semi-implicit treatment of the reactive terms and additional stabilization are discussed. For suitable free energies, all schemes are linear. We present numerical examples that verify the second-order accuracy, unconditional energy-stability, and superiority compared with their first-order accurate variants.


Asunto(s)
Modelos Teóricos , Neoplasias/metabolismo , Algoritmos , Simulación por Computador , Humanos
16.
Philos Trans A Math Phys Eng Sci ; 371(2005): 20120342, 2013 Dec 28.
Artículo en Inglés | MEDLINE | ID: mdl-24249770

RESUMEN

We consider a generalization of the Cahn-Hilliard equation that incorporates an elastic energy density which, being quasi-convex, incorporates micro-structure formation on smaller length scales. We explore the global existence of weak solutions in two and three dimensions. We compare theoretical predictions with experimental observations of coarsening in superalloys.

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