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en:technomathematics:computational_modeling_of_materials:mumo_project [2010/09/20 12:51] sami.auvinen@lut.fi created |
en:technomathematics:computational_modeling_of_materials:mumo_project [2011/10/11 11:40] (current) |
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We participate in the MUMO-project funded by Computational Science Research Programme within Academy of Finland. Multiscale Modeling of Chemical Processes (MUMO) is a close collaboration with Åbo Akademi University and VTT. Additional value to this project is the close linkage of different fields. | We participate in the MUMO-project funded by Computational Science Research Programme within Academy of Finland. Multiscale Modeling of Chemical Processes (MUMO) is a close collaboration with Åbo Akademi University and VTT. Additional value to this project is the close linkage of different fields. | ||

- | Ab initio calculations for the project are performed at LUT. These ab initio calculations can be used as a starting point for further calculations, which take into account the temperature and pressure in the system. By taking temperature and pressure into account, a more realistic description of the actual processes is achieved. Important information is obtained by accurate energy calculations for the interaction of the reactants and the catalyst surface. | + | //Ab initio// calculations for the project are performed at LUT. These //ab initio// calculations can be used as a starting point for further calculations, which take into account the temperature and pressure in the system. By taking temperature and pressure into account, a more realistic description of the actual processes is achieved. Important information is obtained by accurate energy calculations for the interaction of the reactants and the catalyst surface. |

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