Hybrid modeling framework design

The model of the IP-SOFC bundle has been the basis of the model of the IP-SOFC stack (Figure 6.2) [18], Further, in the framework of a collaborative project between RRFCS and the Thermochemical Power Group of the University of Genoa, the model of the IP-SOFC bundle has been incorporated into a tool for the simulation of pressurised IP-SOFC/ gas turbine hybrid systems designed for operation in the range 250 kW-20 MW [21],... 

Biological systems can be treated at various different levels within a Car-Parrinello approach. One possibility is to use intelligently designed cluster models of the active site. Currently, systems of typically a few himdred atoms can be treated at the full quantum level. In addition, a static external field that captures the electrostatic field of the surrounding protein can be introduced. A common procedure is to parameterize the external electrostatic field in terms of point charges from empirical protein force fields. The most comprehensive approach for the treatment of biological systems within a Car-Parrinello framework are mixed quantum/classical QM/MM simulations. In these hybrid simulations, the reactive part of the system is treated within a standard Car-Parrinello scheme, whereas the surroimding protein is described with an empirically derived force field. In this way, electrostatic as well as steric and mechanic effects of the environment can be taken explicitly into account. 

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