Five interatomic potentials

The method presented above has been applied using five interatomic potentials Stillinger-Weber [3] (SW), Tersoff [2], the environment-dependent interatomic potential [21] (EDIP), a StiUinger-Weber potential formulation with an angular... 

Cu-exchanged ZSM-5 (framework type MFI) proved an active catalyst for the decomposition of nitrogen oxides which are unwanted pollutants in the atmosphere. The nature of the catalytically active site and the reaction mechanism are not understood in spite of active experimental research. It seems, however, that Cu+ cations on extra-framework positions play a role in the process. An increasing number of computational studies are performed which address both the structure of the active sites and possible elementary reactions on them. Lattice energy minimizations using interatomic potential functions early revealed that Cu is coordinated to two oxygen atoms of the framework only, while Cu has a coordination number of four to five. For the ZSM-5 framework this was confirmed by two quantum mechanical calculations (Figure 6). Both... 

Bernauer et al. [18] introduced a knowledge-based model that doesn t employ a conventional force field. Rather, interatomic distances are constrained to stay within prescribed bounds and follow a certain position distribution. Using these distance-based potentials, there is no need to explicitly account for electrostatics or other terms, as they are already captured. Bernauer et al. have two model resolutions, a CG model and an all atom. The CG model consists of five pseudoatoms one at the phosphate, C4 of the ribose, and one on the C2, C4, and C6 atoms of the nucleobase. The knowledge-based potentials required the use of a set of presolved structures the authors chose these structures based on stringent accuracy requirements. The authors score their potentials by implementing an REMD protocol. 

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