Porous Flow with Diffuse Interfaces

This chapter presents a model developed by the author, in publications dated from 2002 to 2016, on flow in porous media assuming diffuse interfaces. It contains five sections. Section 1 is an Introduction, tracing the origin of the diffuse interface formalism. Section 1 also presents the traditional compositional model, pointing out its emphasis on phases and questioning the concept of relative permeabilities. Section 2 presents the mass, momentum, and energy balance equations, for a multicomponent continuous fluid, in their most general form, at the pore level. The existence of constitutive equations with phase-inducing terms is mentioned, but the equations are not introduced at this level, and phases are not an explicit concern. Section 3 is about the averaging of the pore level equations inside a region containing many pores. There is no explicit mention of phases and therefore not of relative permeabilities. Section 4 is the technical basis from which the constitutive equations of the model arise, and it is shown that many models can exist. Section 5 introduces constitutive equations and presents a minimal model for multicomponent, multiphase, and thermal flow in neutrally wetting porous media, i.e., a model with a minimal amount of phenomenological parameters.

On a nonlocal Cahn–Hilliard model permitting sharp interfaces

A nonlocal Cahn–Hilliard model with a non-smooth potential of double-well obstacle type that promotes sharp interfaces in the solution is presented. To capture long-range interactions between particles, a nonlocal Ginzburg–Landau energy functional is defined which recovers the classical (local) model as the extent of nonlocal interactions vanish. In contrast to the local Cahn–Hilliard problem that always leads to diffuse interfaces, the proposed nonlocal model can lead to a strict separation into pure phases of the substance. Here, the lack of smoothness of the potential is essential to guarantee the aforementioned sharp-interface property. Mathematically, this introduces additional inequality constraints that, in a weak formulation, lead to a coupled system of variational inequalities which at each time instance can be restated as a constrained optimization problem. We prove the well-posedness and regularity of the semi-discrete and continuous in time weak solutions, and derive the conditions under which pure phases are admitted. Moreover, we develop discretizations of the problem based on finite element methods and implicit–explicit time-stepping methods that can be realized efficiently. Finally, we illustrate our theoretical findings through several numerical experiments in one and two spatial dimensions that highlight the differences in features of local and nonlocal solutions and also the sharp interface properties of the nonlocal model.

Quantifying the robustness of the neutron reflectometry technique for structural characterization of polymer brushes

Neutron reflectometry is the foremost technique for in situ determination of the volume fraction profiles of polymer brushes at planar interfaces. However, the subtle features in the reflectometry data produced by these diffuse interfaces challenge data interpretation. Historically, data analyses have used least-squares approaches that do not adequately quantify the uncertainty of the modeled profile and ignore the possibility of other structures that also match the collected data (multimodality). Here, a Bayesian statistical approach is used that permits the structural uncertainty and multimodality to be quantified for polymer brush systems. A free-form model is used to describe the volume fraction profile, minimizing assumptions regarding brush structure, while only allowing physically reasonable profiles to be produced. The model allows the total volume of polymer and the profile monotonicity to be constrained. The rigor of the approach is demonstrated via a round-trip analysis of a simulated system, before it is applied to real data examining the well characterized collapse of a thermoresponsive brush. It is shown that, while failure to constrain the interfacial volume and consider multimodality may result in erroneous structures being derived, carefully constraining the model allows for robust determination of polymer brush compositional profiles. This work highlights that an appropriate combination of flexibility and constraint must be used with polymer brush systems to ensure the veracity of the analysis. The code used in this analysis is provided, enabling the reproduction of the results and the application of the method to similar problems.

Thermodynamically consistent modeling of two-phase incompressible flows in heterogeneous and fractured media

Numerical modeling of two-phase flows in heterogeneous and fractured media is of great interest in petroleum reservoir engineering. The classical model for two-phase flows in porous media is not completely thermodynamically consistent since the energy reconstructed from the capillary pressure does not involve the ideal fluid energy of both phases and attraction effect between two phases. On the other hand, the saturation may be discontinuous in heterogeneous and fractured media, and thus the saturation gradient may be not well defined. Consequently, the classical phase-field models can not be applied due to the use of diffuse interfaces. In this paper, we propose a new thermodynamically consistent energy-based model for two-phase flows in heterogeneous and fractured media, which is free of the gradient energy. Meanwhile, the model inherits the key features of the traditional models of two-phase flows in porous media, including relative permeability, volumetric phase velocity and capillarity effect. To characterize the capillarity effect, a logarithmic energy potential is proposed as the free energy function, which is more realistic than the commonly used double well potential. The model combines with the discrete fracture model to describe two-phase flows in fractured media. The popularly used implicit pressure explicit saturation method is used to simulate the model. Finally, the experimental verification of the model and numerical simulation results are provided.