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.

Swirling mean flow effect on fan-trailing edge broadband noise in a lined annular duct

The present study aims at investigating the effect of a swirling mean flow and a lined annular duct on rotor trailing-edge noise. The objectives are to investigate these effects on the eigenvalues and a tailored Green's function on one hand and on the realistic case of the fan trailing-edge noise on the other hand. Indeed, the mean flow in between the rotor and the stator of the fan is highly swirling. Moreover, interstage liners are used to reduce the noise produced by the fan stage. The extension of Ffowcs-Williams & Hawkings' acoustic analogy in a medium at rest with moving surfaces, of Goldstein's acoustic analogy in a hardwall circular duct with uniform mean flow and of Rienstra & Tester's Green's function in an annular lined duct with uniform mean flow to a swirling mean flow in an annular duct with liner is introduced. First, the eigenvalues and the Green's function are investigated showing a strong effect of the swirl and of the liner. Second, a rotor trailing-edge noise model accounting for both the effects of the annular duct with lined walls and the swirling mean flow is developed and applied to a realistic fan rotor with different swirling mean flows (and as a result different associated blade stagger angles). The benchmark cases are built from the Boeing 18-inch Fan Rig Broadband Noise Test. In all cases the swirling mean flow has a strong effect on the absolute noise level. The overall liner insertion loss is little changed by the swirl in the studied cases.

The acoustic analogy in an annular duct with swirling mean flow

This paper is concerned with modelling the effects of swirling flow on turbomachinery noise. We develop an acoustic analogy to predict sound generation in a swirling and sheared base flow in an annular duct, including the presence of moving solid surfaces to account for blade rows. In so doing we have extended a number of classical earlier results, including Ffowcs Williams & Hawkings' equation in a medium at rest with moving surfaces, and Lilley's equation for a sheared but non-swirling jet. By rearranging the Navier-Stokes equations we find a single equation, in the form of a sixth-order differential operator acting on the fluctuating pressure field on the left-hand side and a series of volume and surface source terms on the right-hand side; the form of these source terms depends strongly on the presence of swirl and radial shear. The integral form of this equation is then derived, using the Green's function tailored to the base flow in the (rigid) duct. As is often the case in duct acoustics, it is then convenient to move into temporal, axial and azimuthal Fourier space, where the Green's function is computed numerically. This formulation can then be applied to a number of turbomachinery noise sources. For definiteness here we consider the noise produced downstream when a steady distortion flow is incident on the fan from upstream, and compare our results with those obtained using a simplistic but commonly used Doppler correction method. We show that in all but the simplest case the full inclusion of swirl within an acoustic analogy, as described in this paper, is required. © 2013 Cambridge University Press.