COMPASS code

To investigate the behaviour observed in both the Isothermal Test and Buffer Container Experiment numerical simulations have been undertaken. In particular coupled hydraulic-mechanical analyses of the Isothermal test and thermal-hydraulic-mechanical analyses of the Buffer Container Experiment have been undertaken. These analyses have been performed via a finite element computer code, COMPASS (Thomas and He, 1997 1998). 

Comparisons of numerical simulations, achieved using the computer code COMPASS, have been presented. Various simulations have been presented of each phase of experiment. 

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For the whole simulation procedure, the software package MS Modeling 3.0 (from Accekys) was applied using the Amorphous Cell tool for construction of the amorphous phase and Discover as the MD code. Atomic charges and interactions between atoms and molecules were accounted for by use of the COMPASS force field [38-41], which is highly optimized for the simulation of condensed phases. 

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