Free energy surface reconstruction from umbrella samples using Gaussian process regression

We demonstrate how the Gaussian process regression approach can be used to efficiently reconstruct free energy surfaces from umbrella sampling simulations. By making a prior assumption of smoothness and taking account of the sampling noise in a consistent fashion, we achieve a significant improvement in accuracy over the state of the art in two or more dimensions or, equivalently, a significant cost reduction to obtain the free energy surface within a prescribed tolerance in both regimes of spatially sparse data and short sampling trajectories. Stemming from its Bayesian interpretation the method provides meaningful error bars without significant additional computation. A software implementation is made available on www.libatoms.org.

Electric conduction improvement of well-structured multi-walled carbon nanotubes

We characterized the electrical conductance of well-structured multi-walled carbon nanotubes (MWCNTs) which had post-treated by a rapid vacuum arc thermal annealing process and structure defects in these nanotubes are removed. We found that the after rapid vacuum arc annealing, the conductivity of well-structured MWCNTs can be improved by an order of magnitude. We also investigated the conductivity of MWCNTs bundle by the variation of temperatures. These results show that the conductance of annealed defect-free MWCNTs is sensitive to temperature imply the phonon scatting dominated the electron conductions. Compare to the well-structured MWCNTs, the defect scattering dominated the electron conduction in the as-grown control sample which has large amount of structure defects. A detail measurement of electron conduction from an individual well-structured MWCNT shows that the conductivity increases with temperatures which imply such MWCNTs exhibited semiconductor properties. We also produced back-gated field-effect transistors using these MWCNTs. It shows that the well-structured MWCNT can act as p-type semiconductor. © 2010 IEEE.

Assessing the potential of yield improvements, through process scrap reduction, for energy and CO2 abatement in the steel and aluminium sectors

Targets to cut 2050 CO2 emissions in the steel and aluminium sectors by 50%, whilst demand is expected to double, cannot be met by energy efficiency measures alone, so options that reduce total demand for liquid metal production must also be considered. Such reductions could occur through reduced demand for final goods (for instance by life extension), reduced demand for material use in each product (for instance by lightweight design) or reduced demand for material to make existing products. The last option, improving the yield of manufacturing processes from liquid metal to final product, is attractive in being invisible to the final customer, but has had little attention to date. Accordingly this paper aims to provide an estimate of the potential to make existing products with less liquid metal production. Yield ratios have been measured for five case study products, through a series of detailed factory visits, along each supply chain. The results of these studies, presented on graphs of cumulative energy against yield, demonstrate how the embodied energy in final products may be up to 15 times greater than the energy required to make liquid metal, due to yield losses. A top-down evaluation of the global flows of steel and aluminium showed that 26% of liquid steel and 41% of liquid aluminium produced does not make it into final products, but is diverted as process scrap and recycled. Reducing scrap substitutes production by recycling and could reduce total energy use by 17% and 6% and total CO 2 emissions by 16% and 7% for the steel and aluminium industries respectively, using forming and fabrication energy values from the case studies. The abatement potential of process scrap elimination is similar in magnitude to worldwide implementation of best available standards of energy efficiency and demonstrates how decreasing the recycled content may sometimes result in emission reductions. Evidence from the case studies suggests that whilst most companies are aware of their own yield ratios, few, if any, are fully aware of cumulative losses along their whole supply chain. Addressing yield losses requires this awareness to motivate collaborative approaches to improvement. © 2011 Elsevier B.V. All rights reserved.

Design and process selection for joints in flexible materials

The application of high performance textiles has grown significantly in the last 10 to 15 years. Various research groups throughout the United Kingdom, such as the Department of Trade and Industry, have identified technical textiles as a field for future development. There is little design guidance for joining of flexible materials or general property models that can be applied to theses materials. This lack is due to the large diversity of properties, structures and resulting behaviours of the materials that are classified as "Flexible Materials". This dissertation explores the issues that are involved in characterising the materials at the fibre, bulk and textile levels. Different units of measurement are used for each stage of the manufacturing process of flexible materials and this disparity creates problems when trying to make general comparisons (e.g. comparing textiles to polymer films). Thus, a possible solution to this is to create selection charts that allow designers to compare the strength of materials for a given mass per unit area. A design tool was created using the Cambridge Engineering Selector (CES) software to enable the selection of joining processes for material. The tool is effective in selecting a reduced number of viable joining processes. Through case studies it was shown that designers are required to examine the selected processes (identified by the software) in greater detail - in particular the economics and geometry of the joint - in order to identify the optimum joining process.

Customizing the technology roadmapping technique for software companies

Software importance keeps growing fast and consistently for many organizations. The growth of software functionality in manufactured products and the emergence of digital media, convergent spaces including digital content, software, and multi-channels to the market, are recent examples of organizational changes where software assumed a central position for the corporate strategy. This paper analyzes the alignment between strategic objectives and software development processes at software companies and proposes a methodology to ensure that development processes are aligned with the corporate capabilities required to exploit future market opportunities. The methodology includes the categorization of different software companies according to their core capabilities and the customization of the technology roadmapping technique for software companies. The research process included the realization of case studies and a survey. (c) 2006 PICMET.