Reactive Many-Body Expansion for a Protonated Water Cluster.

We generalize the standard many-body expansion technique that is used to approximate the total energy of a molecular system to enable the treatment of chemical reactions by quantum chemical techniques. By considering all possible assignments of atoms to monomer units of the many-body expansion and associating suitable weights with each, we construct a potential energy surface that is a smooth function of the nuclear positions. We derive expressions for this reactive many-body expansion energy and describe an algorithm for its evaluation, which scales polynomially with system size, and therefore will make the method feasible for future condensed phase simulations. We demonstrate the accuracy and smoothness of the resulting potential energy surface on a molecular dynamics trajectory of the protonated water hexamer, using the Hartree-Fock method for the many-body term and Møller-Plesset theory for the low order terms of the many-body expansion.

A novel method for rapid comparative quantitative analysis of nuclear fuel cycles

One of the greatest obstacles facing the nuclear industry is that of sustainability, both in terms of the finite reserves of uranium ore and the production of highly radiotoxic spent fuel which presents proliferation and environmental hazards. Alternative nuclear technologies have been suggested as a means of delivering enhanced sustainability with proposals including fast reactors, the use of thorium fuel and tiered fuel cycles. The debate as to which is the most appropriate technology continues, with each fuel system and reactor type delivering specific advantages and disadvantages which can be difficult to compare fairly. This paper demonstrates a framework of performance metrics which, coupled with a first-order lumped reactor model to determine nuclide population balances, can be used to quantify the aforementioned pros and cons for a range of different fuel and reactor combinations. The framework includes metrics such as fuel efficiency, spent fuel toxicity and proliferation resistance, and relative cycle performance is analysed through parallel coordinate plots, yielding a quantitative comparison of disparate cycles. © 2011 Elsevier Ltd. All rights reserved.

A novel method to produce small droplets from large nozzles.

This work presents a new method to generate droplets with diameters significantly smaller than the nozzle from which they emerge. The electrical waveform used to produce the jetting consists of a single square negative pulse. The negative edge of the pressure wave pulls the meniscus in, overturning the surface in such a way that a cavity is created. This cavity is then forced to collapse under the action of the positive edge of the pressure wave. This violent collapse produces a thin jet that eventually breaks up and produces droplets. Four droplet generator prototypes that demonstrate the capabilities of this novel mechanism are described. It is also shown that the proposed mechanism extends the existing limits of the commonly accepted inkjet operating regime.

Droplet Generator

A method and device for periodically perturbing the flow field within a microfluidic device to provide regular droplet formation at high speed.

Electromagnetic-thermal design optimization of the brushless doubly fed induction generator

In view of its special features, the brushless doubly fed induction generator (BDFIG) shows high potentials to be employed as a variable-speed drive or wind generator. However, the machine suffers from low efficiency and power factor and also high level of noise and vibration due to spatial harmonics. These harmonics arise mainly from rotor winding configuration, slotting effects, and saturation. In this paper, analytical equations are derived for spatial harmonics and their effects on leakage flux, additional loss, noise, and vibration. Using the derived equations and an electromagnetic-thermal model, a simple design procedure is presented, while the design variables are selected based on sensitivity analyses. A multiobjective optimization method using an imperialist competitive algorithm as the solver is established to maximize efficiency, power factor, and power-to-weight ratio, as well as to reduce rotor spatial harmonic distortion and voltage regulation simultaneously. Several constraints on dimensions, magnetic flux densities, temperatures, vibration level, and converter voltage and rating are imposed to ensure feasibility of the designed machine. The results show a significant improvement in the objective function. Finally, the analytical results of the optimized structure are validated using finite-element method and are compared to the experimental results of the D180 frame size prototype BDFIG. © 1982-2012 IEEE.