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End date: 2021 × Start date: 2020 × Start date: 2019 × DDC: 510 × Version: publishedVersion × Publisher: Basel : MDPI AG ×

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    Dynamic maximum entropy reduction
    (Basel : MDPI AG, 2019) Klika, Václav; Pavelka, Michal; Vágner, Petr; Grmela, Miroslav
    Any physical system can be regarded on different levels of description varying by how detailed the description is. We propose a method called Dynamic MaxEnt (DynMaxEnt) that provides a passage from the more detailed evolution equations to equations for the less detailed state variables. The method is based on explicit recognition of the state and conjugate variables, which can relax towards the respective quasi-equilibria in different ways. Detailed state variables are reduced using the usual principle of maximum entropy (MaxEnt), whereas relaxation of conjugate variables guarantees that the reduced equations are closed. Moreover, an infinite chain of consecutive DynMaxEnt approximations can be constructed. The method is demonstrated on a particle with friction, complex fluids (equipped with conformation and Reynolds stress tensors), hyperbolic heat conduction and magnetohydrodynamics. © 2020 by the authors.
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    Analytical determination of the nucleation-prone, low-density fraction of subcooled water
    (Basel : MDPI AG, 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.