Nested sampling for materials: the case of hard spheres

The recently introduced nested sampling algorithm allows the direct and efficient calculation of the partition function of atomistic systems. We demonstrate its applicability to condensed phase systems with periodic boundary conditions by studying the three dimensional hard sphere model. Having obtained the partition function, we show how easy it is to calculate the compressibility and the free energy as functions of the packing fraction and local order, verifying that the transition to crystallinity has a very small barrier, and that the entropic contribution of jammed states to the free energy is negligible for packing fractions above the phase transition. We quantify the previously proposed schematic phase diagram and estimate the extent of the region of jammed states. We find that within our samples, the maximally random jammed configuration is surprisingly disordered.

A comparison of cage and nested-loop BDFM rotors

The Brushless Double-Fed Machine (BDFM) is a type of variable speed generator or drive. Using theoretical analysis of simple BDFM rotors this paper establishes trends in how rotor structures determine the rotor's equivalent circuit resistance, leakage inductance and turns ratio. The variation in measured parameters of five prototype rotors is then analysed in light of the trends found. Both the theory and experimental results suggest a significant performance advantage in using cage+loops type rotors as opposed to the simple nested loop type more usually employed.

Generalized vector control for brushless doubly fed machines with nested-loop rotor

This paper presents a generalized vector control system for a generic brushless doubly fed (induction) machine (BDFM) with nested-loop type rotor. The generic BDFM consists of p1/p2 pole-pair stator windings and a nested-loop rotor with N number of loops per nest. The vector control system is derived based on the basic BDFM equation in the synchronous mode accompanied with an appropriate synchronization approach to the grid. An analysis is performed for the vector control system using the generic BDFM vector model. The analysis proves the efficacy of the proposed approach in BDFM electromagnetic torque and rotor flux control. In fact, in the proposed vector control system, the BDFM torque can be controlled very effectively promising a high-performance BDFM shaft speed control system. A closed-loop shaft speed control system is composed based on the presented vector control system whose performance is examined both in simulations and experiments. The results confirm the high performance of the proposed approach in BDFM shaft speed control as well as a very close agreement between the simulations and experiments. Tests are performed on a 180-frame prototype BDFM. © 2012 IEEE.

Function propagation through nested systems

Concepts of function are central to design but statements about a device's functions can be interpreted in different ways. This raises problems for researchers trying to clarify the foundations of design theory and for those developing design support-tools that can represent and reason about function. By showing how functions relate systems to their sub-systems and super-systems, this article illustrates some limitations of existing function terminology and some problems with existing function statements. To address these issues, a system-relative function terminology is introduced. This is used to demonstrate that systems function not only with respect to their most local super-system, but also with respect to their more global super-systems. © 2012 Elsevier Ltd. All rights reserved.

Gaussian Process Vine Copulas for Multivariate Dependence

Copulas allow to learn marginal distributions separately from the multivariate dependence structure (copula) that links them together into a density function. Vine factorizations ease the learning of high-dimensional copulas by constructing a hierarchy of conditional bivariate copulas. However, to simplify inference, it is common to assume that each of these conditional bivariate copulas is independent from its conditioning variables. In this paper, we relax this assumption by discovering the latent functions that specify the shape of a conditional copula given its conditioning variables We learn these functions by following a Bayesian approach based on sparse Gaussian processes with expectation propagation for scalable, approximate inference. Experiments on real-world datasets show that, when modeling all conditional dependencies, we obtain better estimates of the underlying copula of the data.

Synthesis of carbon 'onions' in water.

The fabrication of carbon nanomaterials usually calls for expensive vacuum systems to generate plasmas and yields are disappointingly low. Here we describe a simple method for producing high-quality spherical carbon nano-'onions' in large quantities without the use of vacuum equipment. The nanoparticles, which have C60 cores surrounded by onion-like nested particles, are generated by an arc discharge between two graphite electrodes submerged in water. This technique is economical and environmentally benign, and produces uncontaminated nanoparticles which may be useful in many applications.

Efficient sampling of atomic configurational spaces.

We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling (AIP Conf. Proc. 2004, 395; J. Bayesian Anal. 2006, 1, 833) and allows us to explore the entire potential energy surface (PES) efficiently in an unbiased way. The algorithm has two parameters which directly control the trade-off between the resolution with which the space is explored and the computational cost. We demonstrate the use of nested sampling on Lennard-Jones (LJ) clusters. Nested sampling provides a straightforward approximation for the partition function; thus, evaluating expectation values of arbitrary smooth operators at arbitrary temperatures becomes a simple postprocessing step. Access to absolute free energies allows us to determine the temperature-density phase diagram for LJ cluster stability. Even for relatively small clusters, the efficiency gain over parallel tempering in calculating the heat capacity is an order of magnitude or more. Furthermore, by analyzing the topology of the resulting samples, we are able to visualize the PES in a new and illuminating way. We identify a discretely valued order parameter with basins and suprabasins of the PES, allowing a straightforward and unambiguous definition of macroscopic states of an atomistic system and the evaluation of the associated free energies.

Tree-Structured Stick Breaking Processes for Hierarchical Data

Many data are naturally modeled by an unobserved hierarchical structure. In this paper we propose a flexible nonparametric prior over unknown data hierarchies. The approach uses nested stick-breaking processes to allow for trees of unbounded width and depth, where data can live at any node and are infinitely exchangeable. One can view our model as providing infinite mixtures where the components have a dependency structure corresponding to an evolutionary diffusion down a tree. By using a stick-breaking approach, we can apply Markov chain Monte Carlo methods based on slice sampling to perform Bayesian inference and simulate from the posterior distribution on trees. We apply our method to hierarchical clustering of images and topic modeling of text data.

Study of the electric loading aspects of the BDFM using a lumped parameter thermal model

Details of a lumped parameter thermal model for studying thermal aspects of the frame size 180 nested loop rotor BDFM at the University of Cambridge are presented. Predictions of the model are verified against measured end winding and rotor bar temperatures that were measured with the machine excited from a DC source. The model is used to assess the thermal coupling between the stator windings and rotor heating. The thermal coupling between the stator windings is assessed by studying the difference of the steady state temperatures of the two stator end windings for different excitations. The rotor heating is assessed by studying the temperatures of regions of interest for different excitations.

Derivation of a vector model for a Brushless Doubly-Fed Machine with multiple loops per nest

The paper presents a vector model for a Brushless Doubly-Fed Machine (BDFM). The BDFM has 4 and 8 pole stator windings and a nested-loop rotor cage. The rotor cage has six nests equally spaced around the circumference and each nest comprises three loops. All the rotor loops are short circuited via a common end-ring at one end. The vector model is derived based on the electrical equations of the machine and appropriate vector transformations. In contrast to the stator, there is no three phase circuit in the rotor. Therefore, the vector transformations suitable for three phase circuits can not be utilised for the rotor circuit. A new vector transformation is employed for the rotor circuit quantities. The approach presented in this paper can be extended for a BDFM with any stator poles combination and any number of loops per nest. Simulation results from the model implemented in Simulink are presented. © 2008 IEEE.