A comparison of different failure assessment methodologies applied to the NESC-1 test

Predictions for a 75x205mm surface semi-elliptic defect in the NESC-1 spinning cylinder test have been made using BS PD 6493:1991, the R6 procedure, non-linear cracked body finite element analysis techniques and the local approach to fracture. All the techniques agree in predicting ductile tearing near the inner surface of the cylinder followed by cleavage initiation. However they differ in the amount of ductile tearing, and the exact location and time of any cleavage event. The amount of ductile tearing decreases with increasing sophistication in the analysis, due to the drop in peak crack driving force and more explicit consideration of constraint effects. The local approach predicts a high probability of cleavage in both HAZ and base material after 190s, while the other predictions suggest that cleavage is unlikely in the HAZ due to constraint loss, but likely in the underlying base material. The timing of this event varies from ∼150s for R6 predictions to ∼250-300s using non-linear cracked body analysis.

Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution.

We present reaction free energy calculations using the adaptive buffered force mixing quantum mechanics/molecular mechanics (bf-QM/MM) method. The bf-QM/MM method combines nonadaptive electrostatic embedding QM/MM calculations with extended and reduced QM regions to calculate accurate forces on all atoms, which can be used in free energy calculation methods that require only the forces and not the energy. We calculate the free energy profiles of two reactions in aqueous solution: the nucleophilic substitution reaction of methyl chloride with a chloride anion and the deprotonation reaction of the tyrosine side chain. We validate the bf-QM/MM method against a full QM simulation, and show that it correctly reproduces both geometrical properties and free energy profiles of the QM model, while the electrostatic embedding QM/MM method using a static QM region comprising only the solute is unable to do so. The bf-QM/MM method is not explicitly dependent on the details of the QM and MM methods, so long as it is possible to compute QM forces in a small region and MM forces in the rest of the system, as in a conventional QM/MM calculation. It is simple, with only a few parameters needed to control the QM calculation sizes, and allows (but does not require) a varying and adapting QM region which is necessary for simulating solutions.