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Summary. Two Rosenbrock-Wanner type methods for the numerical treatment of differential-algebraic equations are presented. Both methods possess a stepsize control and an index-1 monitor. The first method DAE34 is of order (3)4 and uses a full semi-implicit Rosenbrock-Wanner scheme. The second method RKF4DA is derived from the Runge-Kutta-Fehlberg 4(5)-pair, where a semi-implicit Rosenbrock-Wanner method is embedded, in order to solve the nonlinear equations. The performance of both methods is discussed in artificial test problems and in technical applications.

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In this contribution, we perform computer simulations to expedite the development of hydrogen storages based on metal hydride. These simulations enable in-depth analysis of the processes within the systems which otherwise could not be achieved. That is, because the determination of crucial process properties require measurement instruments in the setup which are currently not available. Therefore, we investigate the reliability of reaction values that are determined by a design of experiments. Specifically, we first explain our model setup in detail. We define the mathematical terms to obtain insights into the thermal processes and reaction kinetics. We then compare the simulated results to measurements of a 5-gram sample consisting of iron-titanium-manganese (FeTiMn) to obtain the values with the highest agreement with the experimental data. In addition, we improve the model by replacing the commonly used Van’t-Hoff equation by a mathematical expression of the pressure-composition-isotherms (PCI) to calculate the equilibrium pressure. Finally, the parameters’ accuracy is checked in yet another with an existing metal hydride system. The simulated results demonstrate high concordance with experimental data, which advocate the usage of approximated kinetic reaction properties by a design of experiments for further design studies. Furthermore, we are able to determine process parameters like the entropy and enthalpy.