Entropy-Production-Rate-Preserving Algorithms for Thermodynamically Consistent Nonisothermal Models of Incompressible Binary Fluids

We derive a thermodynamically consistent, non-isothermal, hydrodynamic model for incompressible binary fluids following the generalized Onsager principle and Boussinesq approximation. This model preserves not only the volume of each fluid phase but also the positive entropy production rate under thermodynamically consistent boundary conditions. Guided by the thermodynamical consistency of the model, a set of second order structure-preserving numerical algorithms are devised to solve the governing partial differential equations along with consistent boundary conditions in the model, which preserve the entropy production rate as well as the volume of each fluid phase at the discrete level. Several numerical simulations are carried out using an efficient adaptive time-stepping strategy based on one of the structure-preserving schemes to simulate the Rayleigh-B\'{e}nard convection in the binary fluid and interfacial dynamics between two immiscible fluids under competing effects of the temperature gradient, gravity, and interfacial forces. Roll cell patterns and thermally induced mixing of binary fluids are observed in a rectangular region with insulated lateral boundaries and vertical ones with imposed temperature difference. Long time simulations of interfacial dynamics are performed demonstrating robust results of new structure-preserving schemes

Arbitrarily High-Order Unconditionally Energy Stable Schemes for Thermodynamically Consistent Gradient Flow Models

We present a systematic approach to developing arbitrarily high-order, unconditionally energy stable numerical schemes for thermodynamically consistent gradient flow models that satisfy energy dissipation laws. Utilizing the energy quadratization method, we formulate the gradient flow model into an equivalent form with a corresponding quadratic free energy functional. Based on the equivalent form with a quadratic energy, we propose two classes of energy stable numerical approximations. In the first approach, we use a prediction-correction strategy to improve the accuracy of linear numerical schemes. In the second approach, we adopt the Gaussian collocation method to discretize the equivalent form with a quadratic energy, arriving at an arbitrarily high-order scheme for gradient flow models. Schemes derived using both approaches are proved rigorously to be unconditionally energy stable. The proposed schemes are then implemented in four gradient flow models numerically to demonstrate their accuracy and effectiveness. Detailed numerical comparisons among these schemes are carried out as well. These numerical strategies are rather general so that they can be readily generalized to solve any thermodynamically consistent PDE models

Thermodynamically consistent space-time discretization of non-isothermal mechanical systems in the framework of GENERIC

The present work addresses the design of structure-preserving numerical methods that emanate from the general equation for non-equilibrium reversible-irreversible coupling (GENERIC) formalism. Novel energy-momentum (EM) consistent time-stepping schemes in the realm of molecular dynamics are proposed. Moreover, the GENERIC-based structure-preserving numerical methods are extended to the context of large-strain thermoelasticity and thermo-viscoelasticity

A thermodynamically consistent model of magneto-elastic materials under diffusion at large strains and its analysis

The theory of elastic magnets is formulated under possible diffusion and heat flow governed by Fick's and Fourier's laws in the deformed (Eulerian) configuration, respectively. The concepts of nonlocal nonsimple materials and viscous Cahn-Hilliard equations are used. The formulation of the problem uses Lagrangian (reference) configuration while the transport processes are pulled back. Except the static problem, the demagnetizing energy is ignored and only local non-selfpenetration is considered. The analysis as far as existence of weak solutions of the (thermo)dynamical problem is performed by a careful regularization and approximation by a Galerkin method, suggesting also a numerical strategy. Either ignoring or combining particular aspects, the model has numerous applications as ferro-to-paramagnetic transformation in elastic ferromagnets, diffusion of solvents in polymers possibly accompanied by magnetic effects (magnetic gels), or metal-hydride phase transformation in some intermetalics under diffusion of hydrogen accompanied possibly by magnetic effects (and in particular ferro-to-antiferromagnetic phase transformation), all in the full thermodynamical context under large strains

Thermodynamically consistent space-time discretization of non-isothermal mechanical systems in the framework of GENERIC

The present work addresses the design of structure-preserving numerical methods that emanate from the general equation for non-equilibrium reversible-irreversible coupling (GENERIC) formalism. Novel energy-momentum (EM) consistent time-stepping schemes in the realm of molecular dynamics are proposed. Moreover, the GENERIC-based structure-preserving numerical methods are extended to the context of large-strain thermoelasticity and thermo-viscoelasticity