2021, Bauer, Tobias Peter, Knoth, Oswald

Multirate methods are specially designed for problems with multiple time scales. The multirate infinitesimal step method (MIS) was developed as a generalization of the so called split-explicit Runge–Kutta methods, where the integration of the fast part is conducted analytically. The MIS method was originally evolved for applications related to numerical weather prediction, i.e. the integration of the compressible Euler equation. In this work, an extension to MIS methods will be presented where an arbitrary Runge–Kutta method (RK) is applied for the integration of the fast component. Furthermore, the order convergence from the original MIS method will be reinvestigated including the derivation of conditions up to order four. Additionally will be presented how well-known methods such as recursive flux splitting multirate method, (Schlegel et al., 2012) partitioned Runge–Kutta method, (Jackiewicz and Vermiglio, 2000) and generalized additive Runge–Kutta method, (Sandu and Günther, 2015) are related to or can be cast as an extended MIS method. An exemplary MIS method of order four with five stages will show that the convergence behaviour not only depends on the applied method for the integration of the fast component. The method will further indicate that the used fast time step plays a significant role. © 2019 The Author(s)

2020, Hellmuth, Olaf, Schmelzer, Jürn W.P., Feistel, Rainer

A recently developed thermodynamic theory for the determination of the driving force of crystallization and the crystal–melt surface tension is applied to the ice-water system employing the new Thermodynamic Equation of Seawater TEOS-10. The deviations of approximative formulations of the driving force and the surface tension from the exact reference properties are quantified, showing that the proposed simplifications are applicable for low to moderate undercooling and pressure differences to the respective equilibrium state of water. The TEOS-10-based predictions of the ice crystallization rate revealed pressure-induced deceleration of ice nucleation with an increasing pressure, and acceleration of ice nucleation by pressure decrease. This result is in, at least, qualitative agreement with laboratory experiments and computer simulations. Both the temperature and pressure dependencies of the ice-water surface tension were found to be in line with the le Chatelier–Braun principle, in that the surface tension decreases upon increasing degree of metastability of water (by decreasing temperature and pressure), which favors nucleation to move the system back to a stable state. The reason for this behavior is discussed. Finally, the Kauzmann temperature of the ice-water system was found to amount TK=116K , which is far below the temperature of homogeneous freezing. The Kauzmann pressure was found to amount to pK=−212MPa , suggesting favor of homogeneous freezing on exerting a negative pressure on the liquid. In terms of thermodynamic properties entering the theory, the reason for the negative Kauzmann pressure is the higher mass density of water in comparison to ice at the melting point.

2020, Hellmuth, Olaf, Feistel, Rainer

Subcooled water is the primordial matrix for ice embryo formation by homogeneous and heterogeneous nucleation. The knowledge of the specific Gibbs free energy and other thermodynamic quantities of subcooled water is one of the basic prerequisites of the theoretical analysis of ice crystallization in terms of classical nucleation theory. The most advanced equation of state of subcooled water is the IAPWS G12-15 formulation. The determination of the thermodynamic quantities of subcooled water on the basis of this equation of state requires the iterative determination of the fraction of low-density water in the two-state mixture of low-density and high-density subcooled water from a transcendental equation. For applications such as microscopic nucleation simulation models requiring highly frequent calls of the IAPWS G12-15 calculus, a new two-step predictor-corrector method for the approximative determination of the low-density water fraction has been developed. The new solution method allows a sufficiently accurate determination of the specific Gibbs energy and of all other thermodynamic quantities of subcooled water at given pressure and temperature, such as specific volume and mass density, specific entropy, isothermal compressibility, thermal expansion coefficient, specific isobaric and isochoric heat capacities, and speed of sound. The misfit of this new approximate analytical solution against the exact numerical solution was demonstrated to be smaller than or equal to the misprediction of the original IAPWS G12-15 formulation with respect to experimental values. © 2020 by the authors.