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.

Assessment of CFD models for shock boundary-layer interaction

A workshop on the computational fluid dynamics (CFD) prediction of shock boundary-layer interactions (SBLIs) was held at the 48th AIAA Aerospace Sciences Meeting. As part of the workshop numerous CFD analysts submitted solutions to four experimentally measured SBLIs. This paper describes the assessment of the CFD predictions. The assessment includes an uncertainty analysis of the experimental data, the definition of an error metric and the application of that metric to the CFD solutions. The CFD solutions provided very similar levels of error and in general it was difficult to discern clear trends in the data. For the Reynolds Averaged Navier-Stokes methods the choice of turbulence model appeared to be the largest factor in solution accuracy. Large-eddy simulation methods produced error levels similar to RANS methods but provided superior predictions of normal stresses.

An evaluation of a new product data model

Engineering companies face many challenges today such as increased competition, higher expectations from consumers and decreasing product lifecycle times. This means that product development times must be reduced to meet these challenges. Concurrent engineering, reuse of engineering knowledge and the use of advanced methods and tools are among the ways of reducing product development times. Concurrent engineering is crucial in making sure that the products are designed with all issues considered simultaneously. The reuse of engineering knowledge allows existing solutions to be reused. It can also help to avoid the mistakes made in previous designs. Computer-based tools are used to store information, automate tasks, distribute work, perform simulation and so forth. This research concerns the evaluation of tools that can be used to support the design process. These tools are evaluated in terms of the capture of information generated during the design process. This information is vital to allow the reuse of knowledge. Present CAD systems store only information on the final definition of the product such as geometry, materials and manufacturing processes. Product Data Management (PDM) systems can manage all this CAD information along with other product related information. The research includes the evaluation of two PDM systems, Windchill and Metaphase, using the design of a single-handed water tap as a case study. The two PDMs were then compared to PROSUS/DDM. PROSUS is the Process-Based Support System proposed by [Blessing 94] using the same case study. The Design Data Model is the product data model that includes PROSUS. The results look promising. PROSUS/DDM is able to capture most design information and structure and present it logically. The design process and product information is related and stored within the DDM structure. The PDMs can capture most design information, but information from early stages of design is stored only as unstructured documentation. Some problems were found with PROSUS/DDM. A proposal is made that may make it possible to resolve these problems, but this will require further research.

QM/MM simulation of liquid water with an adaptive quantum region.

The simulation of complex chemical systems often requires a multi-level description, in which a region of special interest is treated using a computationally expensive quantum mechanical (QM) model while its environment is described by a faster, simpler molecular mechanical (MM) model. Furthermore, studying dynamic effects in solvated systems or bio-molecules requires a variable definition of the two regions, so that atoms or molecules can be dynamically re-assigned between the QM and MM descriptions during the course of the simulation. Such reassignments pose a problem for traditional QM/MM schemes by exacerbating the errors that stem from switching the model at the boundary. Here we show that stable, long adaptive simulations can be carried out using density functional theory with the BLYP exchange-correlation functional for the QM model and a flexible TIP3P force field for the MM model without requiring adjustments of either. Using a primary benchmark system of pure water, we investigate the convergence of the liquid structure with the size of the QM region, and demonstrate that by using a sufficiently large QM region (with radius 6 Å) it is possible to obtain radial and angular distributions that, in the QM region, match the results of fully quantum mechanical calculations with periodic boundary conditions, and, after a smooth transition, also agree with fully MM calculations in the MM region. The key ingredient is the accurate evaluation of forces in the QM subsystem which we achieve by including an extended buffer region in the QM calculations. We also show that our buffered-force QM/MM scheme is transferable by simulating the solvated Cl(-) ion.

How much do we spend to save? Calculating the embodied carbon costs of retrofit

The drive to reduce carbon emissions from domestic housing has led to a recent shift of focus from new-­‐build to retrofit. However there are two significant differences. Firstly more work is needed to retrofit existing housing to the same energy efficiency standards as new-­‐build. Secondly the remaining length of service life is potentially shorter. This implies that the capital expenditure – both financial and carbon -­‐ of retrofit may be disproportionate to the savings gained over the remaining life. However the Government’s definition of low and zero carbon continues to exclude the capital (embodied) carbon costs of construction, which has resulted in a lack of data for comparison. The paper addresses this gap by reporting the embodied carbon costs of retrofitting four individual pilot properties in Rampton Drift, part of an Eco-­‐Town Demonstrator Project in Cambridgeshire. Through collecting details of the materials used and their journeys from manufacturer to site, the paper conducts a ‘cradle-­‐to-­‐gate’ life cycle carbon assessment for each property. The embodied carbon figures are calculated using a software tool being developed by the Centre for Sustainable Development at the University of Cambridge. The key aims are to assess the real embodied carbon costs of retrofit of domestic properties, and to test the new tool; it is hoped that the methodology, the tool and the specific findings will be transferable to other projects. Initial changes in operational energy as a result of the retrofit works will be reported and compared with the embodied carbon costs when presenting this paper.

Assessment of computational fluid dynamics and experimental data for shock boundary-layer interactions

A workshop on the computational fluid dynamics (CFD) prediction of shock boundary-layer interactions (SBLIs) was held at the 48th AIAA Aerospace Sciences Meeting. As part of the workshop, numerous CFD analysts submitted solutions to four experimentally measured SBLIs. This paper describes the assessment of the CFD predictions. The assessment includes an uncertainty analysis of the experimental data, the definition of an error metric, and the application of that metric to the CFD solutions. The CFD solutions provided very similar levels of error and, in general, it was difficult to discern clear trends in the data. For the Reynolds-averaged Navier-Stokes (RANS) methods, the choice of turbulence model appeared to be the largest factor in solution accuracy. Scale-resolving methods, such as large-eddy simulation (LES), hybrid RANS/LES, and direct numerical simulation, produced error levels similar to RANS methods but provided superior predictions of normal stresses. Copyright © 2012 by Daniella E. Raveh and Michael Iovnovich.

Rank-preserving geometric means of positive semi-definite matrices

The generalization of the geometric mean of positive scalars to positive definite matrices has attracted considerable attention since the seminal work of Ando. The paper generalizes this framework of matrix means by proposing the definition of a rank-preserving mean for two or an arbitrary number of positive semi-definite matrices of fixed rank. The proposed mean is shown to be geometric in that it satisfies all the expected properties of a rank-preserving geometric mean. The work is motivated by operations on low-rank approximations of positive definite matrices in high-dimensional spaces.© 2012 Elsevier Inc. All rights reserved.

Efficient numerical models for investigating the statistics of random dynamic systems

The study of random dynamic systems usually requires the definition of an ensemble of structures and the solution of the eigenproblem for each member of the ensemble. If the process is carried out using a conventional numerical approach, the computational cost becomes prohibitive for complex systems. In this work, an alternative numerical method is proposed. The results for the response statistics are compared with values obtained from a detailed stochastic FE analysis of plates. The proposed method seems to capture the statistical behaviour of the response with a reduced computational cost.