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.

High-performance bowing machine tests of bowed-string transients

The development is described of a computer-controlled bowing machine that can bow a string with a range of gestures that match or exceed the capabilities of a human violinist. Example measurements of string vibration under controlled bowing conditions are shown, including a Schelleng diagram and a set of Guettler diagrams, for the open D string of a cello. For some results a rosin-coated rod was used in place of a conventional bow, to provide quantitative data for comparison with theoretical predictions. The results show qualitative consistency with the predictions of Schelleng and Guettler, but details are revealed that go beyond the limitations of existing models. © S. Hirzel Verlag · EAA.

Boundary conditions in physical model tests-the influence of deck pinning on the response of piled bridge abutments in laterally spreading soils

Physical models are widely used in the study of geotechnical earthquake engineering phenomena, and the comparison of modelling results to observations from field reconnaissance provides a transparent means of evaluating the design of our physical models. This paper compares centrifuge tests of pile groups in laterally spreading slopes with the response of piled bridge abutments in the 2011 Christchurch earthquake. We show that the model foundation's fixity conditions strongly affect the success with which the mechanism of response of the real abutments is replicated in the tests. © 2012 American Society of Civil Engineers.

Experimental and micromechanical study of size effects in the constrained deformation of metallic foams

Previous investigations have unveiled size effects in the strength of metallic foams under simple shear - the shear strength increases with diminishing specimen size, a phenomena similar to that shown by Fleck et al. (Acta Mat., 1994, Vol. 42, p. 475.) on the torsion tests of copper wires of various radii. In this study, experimental study of the constrained deformation of a foam layer sandwiched between two steel plates has been conducted. The sandwiched plates are subjected to combined shear and normal loading. It is found that measured yield loci of metallic foams in the normal and shear stress space corresponding to various foam layer thicknesses are self-similar in shape but their size increases as the foam layer thickness decreases. Moreover, the strains profiles across the foam layer thickness are parabolic instead of uniform; their values increase from the interfaces between the foam layer and the steel plates and reach their maximum in the middle of the foam layer, yielding boundary layers adjacent to the steel plates. In order to further explore the origin of observed size effects, micromechanics models have been developed, with the foam layer represented by regular and irregular honeycombs. Though the regular honeycomb model is seen to underestimate the size effects, the irregular honeycomb model faithfully captures the observed features of the constrained deformation of metallic foams.

Implementation of semi-active damping on a tri-axle heavy-vehicle suspension

A semi-active truck damper was developed in conjunction with a commercial shock absorber manufacturer. A linearized damper model was developed for control system design purposes. Open- and closed-loop damper force tracking control was implemented, with tests showing that an open-loop approach gave the best compromise between response speed and accuracy. A hardware-in-the-loop test facility was used to investigate performance of the damper when combined with a simulated quarter-car model. The input to the vehicle model was a set of randomly generated road profiles, each profile traversed at an appropriate speed. Modified skyhook damping tests showed a simultaneous improvement over the optimum passive case of 13 per cent in vertical body acceleration and 8 per cent in dynamic tyre forces. Full-scale vehicle tests of the damper on a heavy tri-axle trailer were carried out. Implementation of modified skyhook damping yielded a simultaneous improvement over the optimum passive case of 8 per cent in vertical body acceleration and 8 per cent in dynamic tyre forces. © IMechE 2008.