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Abstract We introduce a non-isothermal phase-field crystal model including heat flux and thermal expansion of the crystal lattice. The fundamental thermodynamic relation between internal energy and entropy, as well as entropy production, is derived analytically and further verified by numerical benchmark simulations. Furthermore, we examine how the different model parameters control density and temperature evolution during dendritic solidification through extensive parameter studies. Finally, we extend our framework to the modeling of open systems considering external mass and heat fluxes. This work sets the ground for a comprehensive mesoscale model of non-isothermal solidification including thermal expansion within an entropy-producing framework, and provides a benchmark for further meso- to macroscopic modeling of solidification. 

Reductions of the self-consistent mean field theory model of amphiphilic molecules in solvent can lead to a singular family of functionalized Cahn-Hilliard (FCH) energies. We modify these energies, mollifying the singularities to stabilize the computation of the gradient flows and develop a series of benchmark problems that emulate the “morphological complexity” observed in experiments. These benchmarks investigate the delicate balance between the rate of absorption of amphiphilic material onto an interface and a least energy mechanism to disperse the arriving mass. The re- sult is a trichotomy of responses in which two-dimensional interfaces either lengthen by a regularized motion against curvature, undergo pearling bifurcations, or split di- rectly into networks of interfaces. We evaluate a number of schemes that use second or- der backward differentiation formula (BDF2) type time stepping coupled with Fourier pseudo-spectral spatial discretization. The BDF2-type schemes are either based on a fully implicit time discretization with a preconditioned steepest descent (PSD) nonlin- ear solver or upon linearly implicit time discretization based on the standard implicit- explicit (IMEX) and the scalar auxiliary variable (SAV) approaches. We add an ex- ponential time differencing (ETD) scheme for comparison purposes. 

A finite difference numerical scheme is proposed and analyzed for the Cahn-Hilliard-Stokes system with Flory-Huggins energy functional. A convex splitting is applied to the chemical potential, which in turns leads to the implicit treatment for the singular logarithmic terms and the surface diffusion term, and an explicit update for the expansive concave term. The convective term for the phase variable, as well as the coupled term in the Stokes equation, is approximated in a semi-implicit manner. In the spatial discretization, the marker and cell difference method is applied, which evaluates the velocity components, the pressure and the phase variable at different cell locations. Such an approach ensures the divergence-free feature of the discrete velocity, and this property plays an important role in the analysis. The positivity-preserving property and the unique solvability of the proposed numerical scheme are theoretically justified, utilizing the singular nature of the logarithmic term as the phase variable approaches the singular limit values. An unconditional energy stability analysis is standard, as an outcome of the convex-concave decomposition technique. A convergence analysis with accompanying error estimate is provided for the proposed numerical scheme. In particular, a higher order consistency analysis, accomplished by supplementary functions, is performed to ensure the separation properties of numerical solution. In turn, using the approach of rough and refined error estimates, we are able to derive an optimal rate convergence. To conclude, several numerical experiments are presented to validate the theoretical analysis.